

        **********************************************************
        ** PROGRAM FullProf.2k (Version 7.30 - Mar2020-ILL JRC) **
        **********************************************************
                       M U L T I -- P A T T E R N                 
            Rietveld, Profile Matching & Integrated Intensity     
                 Refinement of X-ray and/or Neutron Data


    Date: 10/04/2024  Time: 14:31:51.812                              

 => PCR file code: carnomargaelettra
 => DAT file code: Marga_Carno_Elettra. -> Relative contribution: 1.0000                                                            

 ==> CONDITIONS OF THIS RUN FOR PATTERN No.:  1

 => Global Refinement of X-ray powder diffraction data                                                                              
 => Global Refinement of X-ray powder diffraction data                                                                              
    Bragg-Brentano(X-rays) or Debye-Scherrer geometry(Neutrons)
 => Title:	COMM Margaritasita natural

 => Number of phases:    5
 => Number of excluded regions:    1
 => Number of scattering factors supplied:    0
 => Multi-axial March-Dollase model for preferred orientation
 => Conventional weights: w=1.0/Variance(yobs)
 => Asymmetry correction as in J.Appl.Cryst. 26,128(1993)
 => Background adjusted by 24-terms Chebychev polynomials 
 => The    7th default profile function was selected
 => T-C-H Pseudo-Voigt function 
    This function is convoluted with asymmetry due to axial 
    divergence as formulated by: 
    van Laar and Yelon, J. Appl. Cryst. 17, 47(1984).
    and using the method of:
    Finger, Cox and Jephcoat, J. Appl. Cryst. 27, 892 (1994).
    Fortran 90 module adapted from function PROFVAL (in F77) : 
    L.W. Finger, J. Appl. Cryst. 31, 111 (1998).


 ==> INPUT/OUTPUT OPTIONS:

 => Generate file *.PRF for plot
 => Output Integrated Intensities
 => Generate new input file *.PCR

 => X-Y type of data: 2theta/TOF/E(Kev) Intens sigma for pattern:  1
 => Plot pattern at each cycle
 => Wavelengths:  0.82656 0.00000
 => Alpha2/Alpha1 ratio:   0.0000
 => Cos(Monochromator angle)=   0.9100
 => Asymmetry correction for angles lower than    8.000 degrees
 => Absorption correction (AC), muR-eff =   0.0000  0.0000
 => Base of peaks: 2.0*HW*   12.00

 => Number of cycles:    5
 => Relaxation factors ==>    for coordinates:  1.00
 => for anisotropic temperature factors:  1.00
 => for halfwidth/strain/size parameters:  1.00
 => for lattice constants and propagation vectors:  1.00
 => EPS-value for convergence:    0.1

 => Excluded regions for Pattern#  1
    From     to
     34.9100    180.0000

 => Instrumental Resolution read from file: Elettra_MCX4.irf
 => Title of data: ! My resolution function: 2theta(deg.)  HG(deg.)   HL(deg.)  ireso:4

 => The resolution function is IRESOL:   4 for profile function #   7
    Input resolution parameters:

   2-Theta/Energy    Gaussian-HW   Lorentzian-HW

     10.0000        0.015000       0.000000
     20.0000        0.020000       0.000000
     30.0000        0.025000       0.000000
     40.0000        0.030000       0.000000
     50.0000        0.035000       0.000000
     70.0000        0.040000       0.000000
    110.0000        0.045000       0.000000
 
 => Number of Least-Squares parameters varied:    39

 =>--------------------------->
 =>------->  PATTERN number:  1
 =>--------------------------->
 => Global parameters and codes ==>
 => Zero-point:    -0.0163   71.0000
 => Background parameters and codes for Chebychev polynomials ==>
   827.97498    57.63100    37.20100   -68.37700    38.42100    39.06000
       81.00       91.00      101.00      111.00      121.00      131.00
    20.75000   -53.80000    16.47500    -2.34200   -16.21200    19.62000
      141.00      151.00      161.00      171.00      181.00      191.00
    -8.24000   -24.93600    22.49900     7.61400   -28.46700   -24.85700
      201.00      211.00      221.00      231.00      241.00      251.00
     0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
        0.00        0.00        0.00        0.00        0.00        0.00
 => Displacement peak-shift parameter and code:     0.00    0.00
 => Transparency peak-shift parameter and code:     0.00    0.00

 => Reading Intensity data  =>>

 -> No recognizable heading in input data file X,Y,sigma
    First 6 lines are considered as COMMENTS (except for TSAMP keyword)
 -> COMMENT:      5.0600      961.19580                                                                                                          
 -> COMMENT:      5.0700      970.03613                                                                                                          
 -> COMMENT:      5.0800      963.86621                                                                                                          
 -> COMMENT:      5.0900      934.70605                                                                                                          
 -> COMMENT:      5.1000      967.54590                                                                                                          
 -> COMMENT:      5.1100      969.38623                                                                                                          
 ==> Angular range, step and number of points:
     2Thmin:       5.120000  2Thmax:      34.910000  Step:       0.010007  No. of points:   2980
 --------------------------------------------------------------------------------
 => Phase  No. 1
      Carnotita                                                             
 --------------------------------------------------------------------------------
 => Schakal File (*.sch) is output for phase: 1
 =>-------> Pattern#  1
 => Crystal Structure Refinement
 => Preferred orientation vector:   0.0000  1.0000  1.0000

 =>-------> Data for PHASE: 1
 => Number of atoms:   10
 => Number of distance  constraints:    0
 => Number of angle     constraints:    0

 => Symmetry information on space group: P 1 21/c 1          
 -> The multiplicity of the general position is:   4
 -> The space group is Centric (-1 at origin)   
 -> Lattice type  P: { 000 }                                       
 -> Reduced set of symmetry operators:

  No.  IT   Symmetry symbol    Rotation part     Associated Translation
   1: ( 1)   1            -->     ( x, y, z) + {  0.0000  0.0000  0.0000}
   2: ( 3)   2 ( 0, y, 0) -->     (-x, y,-z) + {  0.0000  0.5000  0.5000}


        Information on Space Group: 
        --------------------------- 

 =>   Number of Space group:  14
 =>  Hermann-Mauguin Symbol: P 1 21/c 1
 =>             Hall Symbol: -P 2ybc
 =>    Table Setting Choice: b1
 =>            Setting Type: IT (Generated from Hermann-Mauguin symbol)
 =>          Crystal System: Monoclinic
 =>              Laue Class: 2/m
 =>             Point Group: 2/m
 =>         Bravais Lattice: P
 =>          Lattice Symbol: mP
 =>  Reduced Number of S.O.:   2
 =>    General multiplicity:   4
 =>          Centrosymmetry: Centric (-1 at origin)
 =>  Generators (exc. -1&L):   1
 =>         Asymmetric unit:  0.000 <= x <=  1.000
                              0.000 <= y <=  0.250
                              0.000 <= z <=  1.000

 => List of S.O. without inversion and lattice centring translations
 => SYMM(  1): x,y,z                               => SYMM(  2): -x,y+1/2,-z+1/2


 => Initial parameters ==>
 Atom    Ntyp                  X         Y         Z         B         occ.         in  fin  Spc  Mult
                             B11       B22       B33       B12       B13       B23
 O1     O-2                0.74150   0.56180   0.62380   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O2     O-2                0.23300   0.47740   0.74060   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O3     O-2                0.66000   0.36580   0.93470   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O4     O-2                0.96670   0.37750   0.50980   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O5     O-2                0.98200   0.55760   0.89530   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O6     O-2                0.94180   0.29230   0.77860   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 V1     V+5                0.89590   0.35050   0.94400   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Cs1    Cs+1               0.45760   0.23190   0.63580   0.00000   0.41322           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000 261.00000
 K1     K+1                0.45760   0.23190   0.63580   0.00000   0.58678           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000-261.00000
 U1     U+6                0.98730   0.52050   0.68130   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000

 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED 
    OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION
  (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell)
    The phase contains sites partially occupied
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: V+5 ,  Chemical element: V   Atomic Mass:    50.9414
      -> Atom: Cs+1,  Chemical element: CS  Atomic Mass:   132.9054
      -> Atom: K+1 ,  Chemical element: K   Atomic Mass:    39.0980
      -> Atom: U+6 ,  Chemical element: U   Atomic Mass:   238.0290
 => The given value of ATZ is       1851.31 the program has calculated:        1851.31
    The value of ATZ given in the input PCR file will be used for quantitative analysis
 => The chemical content of the unit cell is: 
       4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 V+5  +   1.6529 Cs+1 +   2.3471 K+1  +   4.0000 U+6    

 => The normalized site occupation numbers in % are: 
     100.0000 O1     :      100.0000 O2     :      100.0000 O3     :      100.0000 O4     :      100.0000 O5     :      100.0000 O6     :      100.0000 V1     :       41.3220 Cs1    :       58.6780 K1     :      100.0000 U1       

 => The density (volumic mass) of the compound is:    5.260 g/cm3

 =>-------> PROFILE PARAMETERS FOR PATTERN:  1

 => Overall scale factor:   0.247696E-04
 => ETA (p-Voigt) OR M (Pearson VII):   0.0000
 => Overall temperature factor:      0.00000
 => Halfwidth U,V,W:      0.00000     0.00000     0.00000
 => X and Y parameters:       0.4856      0.0000
 => Direct cell parameters:    6.8462   8.4159  10.4796  90.0000 104.5619  90.0000
 => Preferred orientation parameters:   1.0000  0.0000
 => Asymmetry parameters     :      0.03472     0.01242     0.00000     0.00000
 => Strain parameters        :    235.36533     0.00000     0.00000
 => Size   parameters        :      0.00000     5.58554
 => Further shape parameters (S_L and D_L):   0.00000   0.00000
    S_L is source width/detector distance
    D_L is detector width/detector distance
 =>  March-Dollase multi-axial model for preferred orientation (naxes, NOrstp)
     2     0
!    Pref-hkl           MD-r   Code(MD-r)    Fraction  Code(Fract.)
  0.00  1.00  1.00      0.8269  371.000      0.9500  391.000
  0.00  3.00  1.00      0.3324  381.000      0.0500    0.000

 ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN#  1

 => Overall scale factor:    0.000
 => ETA (p-Voigt) OR M (Pearson VII):    0.000
 => Overall temperature factor:    0.000
 => Halfwidth U,V,W:    0.000   0.000   0.000
 => X and Y parameters:  321.000   0.000
 => Direct cell parameters:  271.000 281.000 291.000   0.000 301.000   0.000
 => Preferred orientation parameters:    0.000   0.000
 => Asymmetry parameters     :  311.000 341.000   0.000   0.000
 => Strain parameters        :  331.000   0.000   0.000
 => Size   parameters        :    0.000 351.000
 =>  Lorentzian strain coeff.+ code 
      0.000000      0.000000
 => The -1th model for size is used

 => Needle-like size effect: Lorentzian FWHM
    modeled as HL*cos(theta)=Y + e sin(Phi), Y is the isotropic part
    e is the anisotropic component AND phi=[hkl]^[uvw]
 => Platelet(1) or Needle(-1) axis:  -1.0000  1.0000  3.0000

 => The  7th model for strain is used

 => Uniaxial strain along a direction [S1,S2,S3] 
    Gaussian FWHM= P.E.cos(Phi)
    where E is the refined parameter and Phi=[hkl]^[S1,S2,S3]
    P = 180/pi*sqrt(8 Ln2) 1.E-03 tan(theta)

 => Microstrain axis:   1.0000  0.0000  0.0000


 => The  1th model for hkl-dependent Shift is used

 => Uniaxial shifts along a direction [S1,S2,S3] 
     Shift of Bragg reflections of the form: 
             Shv = Shift1 * cos(Phi)    (Ishif= 1)
          or Shv = Shift1 * sin(Phi)    (Ishif=-1)
     Where Phi is the angle: between [hkl] and [S1,S2,S3]


 => Shift parameters:    0.01074   0.00000   0.00000
              Codes :  361.00000   0.00000   0.00000

 => Shift-cos(1) or Shift-sin(-1) axis:   1.0000  0.0000  0.0000


 => Cell constraints according to Laue symmetry: 2/m  

        Metric information:
        -------------------

 => Direct cell parameters:

         a =       6.8462      b =       8.4159      c =      10.4796
     alpha =       90.000   beta =      104.562  gamma =       90.000
                        Direct Cell Volume =     584.4125

 => Reciprocal cell parameters:

         a*=     0.150913      b*=     0.118823      c*=     0.098590
     alpha*=       90.000   beta*=       75.438  gamma*=       90.000
                    Reciprocal Cell Volume =   0.00171112

 => Direct and Reciprocal Metric Tensors:

                   GD                                       GR
     46.8711      0.0000    -18.0389          0.022775    0.000000    0.003741
      0.0000     70.8273      0.0000          0.000000    0.014119    0.000000
    -18.0389      0.0000    109.8231          0.003741    0.000000    0.009720

 =>  Cartesian frame: z // c; y is in the bc-plane; x is y ^ z = a*  

     Crystal_to_Orthonormal_Matrix              Orthonormal_to_Crystal Matrix
              Cr_Orth_cel                               Orth_Cr_cel  
      6.8462      0.0000     -2.6349          0.146065   -0.000000    0.037944
      0.0000      8.4159      0.0000          0.000000    0.118823   -0.000000
      0.0000      0.0000     10.1430          0.000000    0.000000    0.098590

     Busing-Levy B-matrix: Hc=B.H            Inverse of the Busing-Levy B-matrix
                BL_M                                      BL_Minv  
    0.150913    0.000000    0.024788            6.6263     -0.0000     -1.7213
    0.000000    0.118823   -0.000000            0.0000      8.4159      0.0000
    0.000000    0.000000    0.095423            0.0000      0.0000     10.4796

 => Laue symmetry 2/m   will be used to generate HKL for pattern#   1
 => Reflections generated between S(1/d)min:  0.1081 A-1 and S(1/d)max:  0.7796 A-1
 =>                                    dmax:  9.2528 A   and      dmin:  1.2826 A
 => The number of reflections generated is:    296
 => The max. scatt. variable (gen.ref.) is:        37.5934
 => Scattering coefficients from internal table


 => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp)

 O-2     4.7580   7.8310   3.6370  30.0500   0.0000   0.0000   0.0000   0.0000   1.5940   9.9890   8.0000   0.0080   0.0060
 V+5    15.6887   0.6790   8.1421   5.4014   2.0308   9.9728  -9.5760   0.9405   1.7143  17.9999  23.0000   0.2670   0.5300
 CS+1   20.3524   3.5520  19.1278   0.3086  10.2821  23.7128   0.9615  59.4565   3.2791  54.0029  55.0000  -0.6440   2.1190
 K+1     7.9578  12.6331   7.4917   0.7674   6.3590  -0.0020   1.1915  31.9128  -4.9978  18.0022  19.0000   0.1790   0.2500
 U+6    34.8509   0.5071  22.7584   2.8903  14.0099  13.1767   1.2146  25.2017  13.1665  86.0003  92.0000 -10.6730   9.6540
 --------------------------------------------------------------------------------
 => Phase  No. 2
      Margaritasita                                                         
 --------------------------------------------------------------------------------
 => Schakal File (*.sch) is output for phase: 2
 =>-------> Pattern#  1
 => Crystal Structure Refinement
 => Preferred orientation vector:   0.0000  1.0000  1.0000

 =>-------> Data for PHASE: 2
 => Number of atoms:   10
 => Number of distance  constraints:    0
 => Number of angle     constraints:    0

 => Symmetry information on space group: P 1 21/c 1          
 -> The multiplicity of the general position is:   4
 -> The space group is Centric (-1 at origin)   
 -> Lattice type  P: { 000 }                                       
 -> Reduced set of symmetry operators:

  No.  IT   Symmetry symbol    Rotation part     Associated Translation
   1: ( 1)   1            -->     ( x, y, z) + {  0.0000  0.0000  0.0000}
   2: ( 3)   2 ( 0, y, 0) -->     (-x, y,-z) + {  0.0000  0.5000  0.5000}


        Information on Space Group: 
        --------------------------- 

 =>   Number of Space group:  14
 =>  Hermann-Mauguin Symbol: P 1 21/c 1
 =>             Hall Symbol: -P 2ybc
 =>    Table Setting Choice: b1
 =>            Setting Type: IT (Generated from Hermann-Mauguin symbol)
 =>          Crystal System: Monoclinic
 =>              Laue Class: 2/m
 =>             Point Group: 2/m
 =>         Bravais Lattice: P
 =>          Lattice Symbol: mP
 =>  Reduced Number of S.O.:   2
 =>    General multiplicity:   4
 =>          Centrosymmetry: Centric (-1 at origin)
 =>  Generators (exc. -1&L):   1
 =>         Asymmetric unit:  0.000 <= x <=  1.000
                              0.000 <= y <=  0.250
                              0.000 <= z <=  1.000

 => List of S.O. without inversion and lattice centring translations
 => SYMM(  1): x,y,z                               => SYMM(  2): -x,y+1/2,-z+1/2


 => Initial parameters ==>
 Atom    Ntyp                  X         Y         Z         B         occ.         in  fin  Spc  Mult
                             B11       B22       B33       B12       B13       B23
 O1     O-2                0.74150   0.56180   0.62380   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O2     O-2                0.23300   0.47740   0.74060   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O3     O-2                0.66000   0.36580   0.93470   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O4     O-2                0.96670   0.37750   0.50980   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O5     O-2                0.98200   0.55760   0.89530   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O6     O-2                0.94180   0.29230   0.77860   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 V1     V+5                0.89590   0.35050   0.94400   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Cs1    Cs+1               0.38067   0.19541   0.75561   0.00000   0.94845           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 K1     K+1                0.38067   0.19541   0.75561   0.00000   0.05155           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 U1     U+6                0.98730   0.52050   0.68130   0.00000   1.00000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000

 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED 
    OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION
  (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell)
    The phase contains sites partially occupied
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O-2 ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: V+5 ,  Chemical element: V   Atomic Mass:    50.9414
      -> Atom: Cs+1,  Chemical element: CS  Atomic Mass:   132.9054
      -> Atom: K+1 ,  Chemical element: K   Atomic Mass:    39.0980
      -> Atom: U+6 ,  Chemical element: U   Atomic Mass:   238.0290
 => The given value of ATZ is       2052.15 the program has calculated:        2052.15
    The value of ATZ given in the input PCR file will be used for quantitative analysis
 => The chemical content of the unit cell is: 
       4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 O-2  +   4.0000 V+5  +   3.7938 Cs+1 +   0.2062 K+1  +   4.0000 U+6    

 => The normalized site occupation numbers in % are: 
     100.0000 O1     :      100.0000 O2     :      100.0000 O3     :      100.0000 O4     :      100.0000 O5     :      100.0000 O6     :      100.0000 V1     :       94.8450 Cs1    :        5.1550 K1     :      100.0000 U1       

 => The density (volumic mass) of the compound is:    5.406 g/cm3

 =>-------> PROFILE PARAMETERS FOR PATTERN:  1

 => Overall scale factor:   0.168627E-05
 => ETA (p-Voigt) OR M (Pearson VII):   0.0000
 => Overall temperature factor:      0.00000
 => Halfwidth U,V,W:      0.00000     0.00000     0.00000
 => X and Y parameters:       0.3353      0.0000
 => Direct cell parameters:    7.4185   8.3911  10.4792  90.0000 104.8974  90.0000
 => Preferred orientation parameters:   1.0000  0.0000
 => Asymmetry parameters     :      0.00000     0.00000     0.00000     0.00000
 => Strain parameters        :      0.00000     0.00000     0.00000
 => Size   parameters        :      0.00000     0.05073
 => Further shape parameters (S_L and D_L):   0.00000   0.00000
    S_L is source width/detector distance
    D_L is detector width/detector distance
 =>  March-Dollase multi-axial model for preferred orientation (naxes, NOrstp)
     2     0
!    Pref-hkl           MD-r   Code(MD-r)    Fraction  Code(Fract.)
  0.00  1.00  1.00      0.1813   51.000      0.0987   21.000
 -1.00  1.00  3.00      0.4411    0.000      0.9013    0.000

 ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN#  1

 => Overall scale factor:   11.000
 => ETA (p-Voigt) OR M (Pearson VII):    0.000
 => Overall temperature factor:    0.000
 => Halfwidth U,V,W:    0.000   0.000   0.000
 => X and Y parameters:    0.000   0.000
 => Direct cell parameters:    0.000   0.000   0.000   0.000   0.000   0.000
 => Preferred orientation parameters:    0.000   0.000
 => Asymmetry parameters     :    0.000   0.000   0.000   0.000
 => Strain parameters        :    0.000   0.000   0.000
 => Size   parameters        :    0.000   0.000
 =>  Lorentzian strain coeff.+ code 
      0.000000      0.000000
 => The  1th model for size is used

 => Platelet-like size effect: Lorentzian FWHM
    modeled as HL*cos(theta)=Y + e cos(Phi), Y is the isotropic part
    e is the anisotropic component and Phi=[hkl]^[uvw]
 => Platelet(1) or Needle(-1) axis:   0.0000  1.0000  0.0000

 => The  7th model for strain is used

 => Uniaxial strain along a direction [S1,S2,S3] 
    Gaussian FWHM= P.E.cos(Phi)
    where E is the refined parameter and Phi=[hkl]^[S1,S2,S3]
    P = 180/pi*sqrt(8 Ln2) 1.E-03 tan(theta)

 => Microstrain axis:   1.0000  0.0000  0.0000


 => The  1th model for hkl-dependent Shift is used

 => Uniaxial shifts along a direction [S1,S2,S3] 
     Shift of Bragg reflections of the form: 
             Shv = Shift1 * cos(Phi)    (Ishif= 1)
          or Shv = Shift1 * sin(Phi)    (Ishif=-1)
     Where Phi is the angle: between [hkl] and [S1,S2,S3]


 => Shift parameters:   -0.02979   0.00000   0.00000
              Codes :    0.00000   0.00000   0.00000

 => Shift-cos(1) or Shift-sin(-1) axis:   0.0000  1.0000  1.0000


 => Cell constraints according to Laue symmetry: 2/m  

        Metric information:
        -------------------

 => Direct cell parameters:

         a =       7.4185      b =       8.3911      c =      10.4792
     alpha =       90.000   beta =      104.897  gamma =       90.000
                        Direct Cell Volume =     630.3949

 => Reciprocal cell parameters:

         a*=     0.139487      b*=     0.119174      c*=     0.098747
     alpha*=       90.000   beta*=       75.103  gamma*=       90.000
                    Reciprocal Cell Volume =   0.00158631

 => Direct and Reciprocal Metric Tensors:

                   GD                                       GR
     55.0338      0.0000    -19.9860          0.019457    0.000000    0.003541
      0.0000     70.4109      0.0000          0.000000    0.014202    0.000000
    -19.9860      0.0000    109.8129          0.003541    0.000000    0.009751

 =>  Cartesian frame: z // c; y is in the bc-plane; x is y ^ z = a*  

     Crystal_to_Orthonormal_Matrix              Orthonormal_to_Crystal Matrix
              Cr_Orth_cel                               Orth_Cr_cel  
      7.4185      0.0000     -2.6941          0.134799   -0.000000    0.035861
      0.0000      8.3911      0.0000          0.000000    0.119174   -0.000000
      0.0000      0.0000     10.1269          0.000000    0.000000    0.098747

     Busing-Levy B-matrix: Hc=B.H            Inverse of the Busing-Levy B-matrix
                BL_M                                      BL_Minv  
    0.139487    0.000000    0.025387            7.1691     -0.0000     -1.9072
    0.000000    0.119174   -0.000000            0.0000      8.3911      0.0000
    0.000000    0.000000    0.095427            0.0000      0.0000     10.4792

 => Laue symmetry 2/m   will be used to generate HKL for pattern#   1
 => Reflections generated between S(1/d)min:  0.1081 A-1 and S(1/d)max:  0.7630 A-1
 =>                                    dmax:  9.2528 A   and      dmin:  1.3106 A
 => The number of reflections generated is:    291
 => The max. scatt. variable (gen.ref.) is:        36.7630
 => Scattering coefficients from internal table


 => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp)

 --------------------------------------------------------------------------------
 => Phase  No. 3
      Montmorilonita_Cs                                                     
 --------------------------------------------------------------------------------
 =>-------> Pattern#  1
 => Crystal Structure Refinement
 => Preferred orientation vector:   0.0000  0.0000  1.0000

 =>-------> Data for PHASE: 3
 => Number of atoms:   10
 => Number of distance  constraints:    0
 => Number of angle     constraints:    0

 => Symmetry information on space group: C 1 2/m 1           
 -> The multiplicity of the general position is:   8
 -> The space group is Centric (-1 at origin)   
 -> Lattice type  C: { 000; 1/2 1/2  0  }+                         
 -> Reduced set of symmetry operators:

  No.  IT   Symmetry symbol    Rotation part     Associated Translation
   1: ( 1)   1            -->     ( x, y, z) + {  0.0000  0.0000  0.0000}
   2: ( 3)   2 ( 0, y, 0) -->     (-x, y,-z) + {  0.0000  0.0000  0.0000}


        Information on Space Group: 
        --------------------------- 

 =>   Number of Space group:  12
 =>  Hermann-Mauguin Symbol: C 1 2/m 1
 =>             Hall Symbol: -C 2y
 =>    Table Setting Choice: b1
 =>            Setting Type: IT (Generated from Hermann-Mauguin symbol)
 =>          Crystal System: Monoclinic
 =>              Laue Class: 2/m
 =>             Point Group: 2/m
 =>         Bravais Lattice: C
 =>          Lattice Symbol: mC
 =>  Reduced Number of S.O.:   2
 =>    General multiplicity:   8
 =>          Centrosymmetry: Centric (-1 at origin)
 =>  Generators (exc. -1&L):   1
 =>         Asymmetric unit:  0.000 <= x <=  0.500
                              0.000 <= y <=  0.250
                              0.000 <= z <=  1.000

 => List of S.O. without inversion and lattice centring translations
 => SYMM(  1): x,y,z                               => SYMM(  2): -x,y,-z


 => Initial parameters ==>
 Atom    Ntyp                  X         Y         Z         B         occ.         in  fin  Spc  Mult
                             B11       B22       B33       B12       B13       B23
 Si1    Si                 0.15300   0.17100   0.30500   0.00000   0.97500           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Al1    Al                 0.15300   0.17100   0.30500   0.00000   0.02500           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Cs1    Cs                 0.00000   0.50000   0.00000   0.00000   0.02000           0    0    0    2
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Al2    Al                 0.00000   0.36900   0.50000   0.00000   0.19000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Fe1    Fe                 0.00000   0.36900   0.50000   0.00000   0.02500           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Mg1    Mg                 0.00000   0.36900   0.50000   0.00000   0.03500           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O1     O                  0.27800   0.00000   0.28700   0.00000   0.25000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O2     O                  0.40600   0.23900   0.24700   0.00000   1.00000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O3     O                  0.18800   0.22800   0.43000   0.00000   1.00000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O4     O                  0.66000   0.00000   0.41500   0.00000   0.25000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000

 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED 
    OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION
  (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell)
    The phase contains sites partially occupied
      -> Atom: Si  ,  Chemical element: SI  Atomic Mass:    28.0860
      -> Atom: Al  ,  Chemical element: AL  Atomic Mass:    26.9815
      -> Atom: Cs  ,  Chemical element: CS  Atomic Mass:   132.9054
      -> Atom: Al  ,  Chemical element: AL  Atomic Mass:    26.9815
      -> Atom: Fe  ,  Chemical element: FE  Atomic Mass:    55.8470
      -> Atom: Mg  ,  Chemical element: MG  Atomic Mass:    24.3050
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
 => The given value of ATZ is        624.71 the program has calculated:         624.71
    The value of ATZ given in the input PCR file will be used for quantitative analysis
 => The chemical content of the unit cell is: 
       7.8000 Si   +   0.2000 Al   +   0.1600 Cs   +   1.5200 Al   +   0.2000 Fe   +   0.2800 Mg   +   2.0000 O    +   8.0000 O    +   8.0000 O    +   2.0000 O      

 => The normalized site occupation numbers in % are: 
      97.5000 Si1    :        2.5000 Al1    :        8.0000 Cs1    :       38.0000 Al2    :        5.0000 Fe1    :        7.0000 Mg1    :       50.0000 O1     :      100.0000 O2     :      100.0000 O3     :       50.0000 O4       

 => The density (volumic mass) of the compound is:    1.660 g/cm3

 =>-------> PROFILE PARAMETERS FOR PATTERN:  1

 => Overall scale factor:   0.139983E-04
 => ETA (p-Voigt) OR M (Pearson VII):   0.0000
 => Overall temperature factor:      3.00000
 => Halfwidth U,V,W:      0.00000     0.00000     0.00000
 => X and Y parameters:       0.0000      0.3000
 => Direct cell parameters:    5.2100   8.5300  14.3000  90.0000 100.5600  90.0000
 => Preferred orientation parameters:   1.0000  0.0000
 => Asymmetry parameters     :     -0.05000     0.00000     0.00000     0.00000
 => Strain parameters        :      0.00000     0.00000     0.00000
 => Size   parameters        :      0.00000     0.00000
 => Further shape parameters (S_L and D_L):   0.00000   0.00000
    S_L is source width/detector distance
    D_L is detector width/detector distance
 =>  March-Dollase multi-axial model for preferred orientation (naxes, NOrstp)
     1     0
!    Pref-hkl           MD-r   Code(MD-r)    Fraction  Code(Fract.)
  0.00  0.00  1.00      0.5000    0.000      1.0000    0.000

 ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN#  1

 => Overall scale factor:    0.000
 => ETA (p-Voigt) OR M (Pearson VII):    0.000
 => Overall temperature factor:    0.000
 => Halfwidth U,V,W:    0.000   0.000   0.000
 => X and Y parameters:    0.000   0.000
 => Direct cell parameters:    0.000   0.000   0.000   0.000   0.000   0.000
 => Preferred orientation parameters:    0.000   0.000
 => Asymmetry parameters     :    0.000   0.000   0.000   0.000
 => Strain parameters        :    0.000   0.000   0.000
 => Size   parameters        :    0.000   0.000

 => Cell constraints according to Laue symmetry: 2/m  

        Metric information:
        -------------------

 => Direct cell parameters:

         a =       5.2100      b =       8.5300      c =      14.3000
     alpha =       90.000   beta =      100.560  gamma =       90.000
                        Direct Cell Volume =     624.7469

 => Reciprocal cell parameters:

         a*=     0.195245      b*=     0.117233      c*=     0.071135
     alpha*=       90.000   beta*=       79.440  gamma*=       90.000
                    Reciprocal Cell Volume =   0.00160065

 => Direct and Reciprocal Metric Tensors:

                   GD                                       GR
     27.1441      0.0000    -13.6538          0.038121    0.000000    0.002545
      0.0000     72.7609      0.0000          0.000000    0.013744    0.000000
    -13.6538      0.0000    204.4899          0.002545    0.000000    0.005060

 =>  Cartesian frame: z // c; y is in the bc-plane; x is y ^ z = a*  

     Crystal_to_Orthonormal_Matrix              Orthonormal_to_Crystal Matrix
              Cr_Orth_cel                               Orth_Cr_cel  
      5.2100      0.0000     -2.6207          0.191939   -0.000000    0.035782
      0.0000      8.5300      0.0000          0.000000    0.117233   -0.000000
      0.0000      0.0000     14.0578          0.000000    0.000000    0.071135

     Busing-Levy B-matrix: Hc=B.H            Inverse of the Busing-Levy B-matrix
                BL_M                                      BL_Minv  
    0.195245    0.000000    0.013037            5.1218     -0.0000     -0.9548
    0.000000    0.117233   -0.000000            0.0000      8.5300      0.0000
    0.000000    0.000000    0.069930            0.0000      0.0000     14.3000

 => Laue symmetry 2/m   will be used to generate HKL for pattern#   1
 => Reflections generated between S(1/d)min:  0.1081 A-1 and S(1/d)max:  0.9423 A-1
 =>                                    dmax:  9.2528 A   and      dmin:  1.0613 A
 => The number of reflections generated is:    297
 => The max. scatt. variable (gen.ref.) is:        45.8365
 => Scattering coefficients from internal table


 => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp)

 SI      6.2915   2.4386   3.0353  32.3337   1.9891   0.6785   1.5410  81.6937   1.1407  13.9976  14.0000   0.0720   0.0710
 AL      6.4202   3.0387   1.9002   0.7426   1.5936  31.5472   1.9646  85.0886   1.1151  12.9937  13.0000   0.0560   0.0520
 CS     20.3892   3.5690  19.1062   0.3107  10.6620  24.3879   1.4953 213.9040   3.3352  54.9879  55.0000  -0.6440   2.1190
 FE     11.7695   4.7611   7.3573   0.3072   3.5222  15.3535   2.3045  76.8805   1.0369  25.9904  26.0000   0.3010   0.8450
 MG      5.4204   2.8275   2.1735  79.2611   1.2269   0.3808   2.3073   7.1937   0.8584  11.9865  12.0000   0.0420   0.0360
 O       3.0485  13.2771   2.2868   5.7011   1.5463   0.3239   0.8670  32.9089   0.2508   7.9994   8.0000   0.0080   0.0060
 --------------------------------------------------------------------------------
 => Phase  No. 4
      Feldespato K Na                                                       
 --------------------------------------------------------------------------------
 =>-------> Pattern#  1
 => Crystal Structure Refinement
 => Preferred orientation vector:   2.0000  2.0000  0.0000

 =>-------> Data for PHASE: 4
 => Number of atoms:   11
 => Number of distance  constraints:    0
 => Number of angle     constraints:    0

 => Symmetry information on space group: C 1 2/m 1           
 -> The multiplicity of the general position is:   8
 -> The space group is Centric (-1 at origin)   
 -> Lattice type  C: { 000; 1/2 1/2  0  }+                         
 -> Reduced set of symmetry operators:

  No.  IT   Symmetry symbol    Rotation part     Associated Translation
   1: ( 1)   1            -->     ( x, y, z) + {  0.0000  0.0000  0.0000}
   2: ( 3)   2 ( 0, y, 0) -->     (-x, y,-z) + {  0.0000  0.0000  0.0000}


        Information on Space Group: 
        --------------------------- 

 =>   Number of Space group:  12
 =>  Hermann-Mauguin Symbol: C 1 2/m 1
 =>             Hall Symbol: -C 2y
 =>    Table Setting Choice: b1
 =>            Setting Type: IT (Generated from Hermann-Mauguin symbol)
 =>          Crystal System: Monoclinic
 =>              Laue Class: 2/m
 =>             Point Group: 2/m
 =>         Bravais Lattice: C
 =>          Lattice Symbol: mC
 =>  Reduced Number of S.O.:   2
 =>    General multiplicity:   8
 =>          Centrosymmetry: Centric (-1 at origin)
 =>  Generators (exc. -1&L):   1
 =>         Asymmetric unit:  0.000 <= x <=  0.500
                              0.000 <= y <=  0.250
                              0.000 <= z <=  1.000

 => List of S.O. without inversion and lattice centring translations
 => SYMM(  1): x,y,z                               => SYMM(  2): -x,y,-z


 => Initial parameters ==>
 Atom    Ntyp                  X         Y         Z         B         occ.         in  fin  Spc  Mult
                             B11       B22       B33       B12       B13       B23
 O1     O                  0.00000   0.23320   0.00000   0.00000   0.50000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Na1    Na                 0.26150   0.00000   0.14560   0.00000   0.10000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Si1    Si                 0.00470   0.21870   0.24260   0.00000   0.75000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Al1    Al                 0.00470   0.21870   0.24260   0.00000   0.25000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Si2    Si                 0.71210   0.05480   0.36700   0.00000   0.75000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 Al2    Al                 0.71210   0.05480   0.36700   0.00000   0.25000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 K1     K                  0.26150   0.00000   0.14560   0.00000   0.40000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O2     O                  0.58090   0.00000   0.18540   0.00000   0.50000           0    0    0    4
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O3     O                  0.79680   0.09920   0.24720   0.00000   1.00000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O4     O                  0.06620   0.32400   0.29540   0.00000   1.00000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O5     O                  0.17470   0.08150   0.32690   0.00000   1.00000           0    0    0    8
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000

 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED 
    OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION
  (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell)
    The phase contains sites partially occupied
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: Na  ,  Chemical element: NA  Atomic Mass:    22.9898
      -> Atom: Si  ,  Chemical element: SI  Atomic Mass:    28.0860
      -> Atom: Al  ,  Chemical element: AL  Atomic Mass:    26.9815
      -> Atom: Si  ,  Chemical element: SI  Atomic Mass:    28.0860
      -> Atom: Al  ,  Chemical element: AL  Atomic Mass:    26.9815
      -> Atom: K   ,  Chemical element: K   Atomic Mass:    39.0980
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
 => The given value of ATZ is       1100.44 the program has calculated:        1100.44
    The value of ATZ given in the input PCR file will be used for quantitative analysis
 => The chemical content of the unit cell is: 
       4.0000 O    +   0.8000 Na   +   6.0000 Si   +   2.0000 Al   +   6.0000 Si   +   2.0000 Al   +   3.2000 K    +   4.0000 O    +   8.0000 O    +   8.0000 O    + 
       8.0000 O      
 => The normalized site occupation numbers in % are: 
     100.0000 O1     :       20.0000 Na1    :       75.0000 Si1    :       25.0000 Al1    :       75.0000 Si2    :       25.0000 Al2    :       80.0000 K1     :      100.0000 O2     :      100.0000 O3     :      100.0000 O4     : 
     100.0000 O5       
 => The density (volumic mass) of the compound is:    2.226 g/cm3

 =>-------> PROFILE PARAMETERS FOR PATTERN:  1

 => Overall scale factor:   0.120709E-05
 => ETA (p-Voigt) OR M (Pearson VII):   0.0000
 => Overall temperature factor:      0.00000
 => Halfwidth U,V,W:      0.00000     0.10000     0.00000
 => X and Y parameters:       0.0000      0.0000
 => Direct cell parameters:    9.1000  13.6108   7.1000  90.0000 111.0000  90.0000
 => Preferred orientation parameters:   1.0000  0.0000
 => Asymmetry parameters     :      0.00000     0.00000     0.00000     0.00000
 => Strain parameters        :      0.00000     0.00000     0.00000
 => Size   parameters        :      0.00000     0.00000
 => Further shape parameters (S_L and D_L):   0.00000   0.00000
    S_L is source width/detector distance
    D_L is detector width/detector distance
 =>  March-Dollase multi-axial model for preferred orientation (naxes, NOrstp)
     2     0
!    Pref-hkl           MD-r   Code(MD-r)    Fraction  Code(Fract.)
  2.00  2.00  0.00      0.3446   31.000      0.4000    0.000
 -2.00  0.00  2.00      0.2096   61.000      0.6000    0.000

 ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN#  1

 => Overall scale factor:   41.000
 => ETA (p-Voigt) OR M (Pearson VII):    0.000
 => Overall temperature factor:    0.000
 => Halfwidth U,V,W:    0.000   0.000   0.000
 => X and Y parameters:    0.000   0.000
 => Direct cell parameters:    0.000   0.000   0.000   0.000   0.000   0.000
 => Preferred orientation parameters:    0.000   0.000
 => Asymmetry parameters     :    0.000   0.000   0.000   0.000
 => Strain parameters        :    0.000   0.000   0.000
 => Size   parameters        :    0.000   0.000

 => Cell constraints according to Laue symmetry: 2/m  

        Metric information:
        -------------------

 => Direct cell parameters:

         a =       9.1000      b =      13.6108      c =       7.1000
     alpha =       90.000   beta =      111.000  gamma =       90.000
                        Direct Cell Volume =     820.9848

 => Reciprocal cell parameters:

         a*=     0.117708      b*=     0.073471      c*=     0.150865
     alpha*=       90.000   beta*=       69.000  gamma*=       90.000
                    Reciprocal Cell Volume =   0.00121805

 => Direct and Reciprocal Metric Tensors:

                   GD                                       GR
     82.8100      0.0000    -23.1542          0.013855    0.000000    0.006364
      0.0000    185.2539      0.0000          0.000000    0.005398    0.000000
    -23.1542      0.0000     50.4100          0.006364    0.000000    0.022760

 =>  Cartesian frame: z // c; y is in the bc-plane; x is y ^ z = a*  

     Crystal_to_Orthonormal_Matrix              Orthonormal_to_Crystal Matrix
              Cr_Orth_cel                               Orth_Cr_cel  
      9.1000      0.0000     -2.5444          0.109890   -0.000000    0.042183
      0.0000     13.6108      0.0000          0.000000    0.073471   -0.000000
      0.0000      0.0000      6.6284          0.000000    0.000000    0.150865

     Busing-Levy B-matrix: Hc=B.H            Inverse of the Busing-Levy B-matrix
                BL_M                                      BL_Minv  
    0.117708    0.000000    0.054065            8.4956     -0.0000     -3.2611
    0.000000    0.073471   -0.000000            0.0000     13.6108      0.0000
    0.000000    0.000000    0.140845            0.0000      0.0000      7.1000

 => Laue symmetry 2/m   will be used to generate HKL for pattern#   1
 => Reflections generated between S(1/d)min:  0.1081 A-1 and S(1/d)max:  0.8151 A-1
 =>                                    dmax:  9.2528 A   and      dmin:  1.2269 A
 => The number of reflections generated is:    251
 => The max. scatt. variable (gen.ref.) is:        39.3704
 => Scattering coefficients from internal table


 => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp)

 NA      4.7626   3.2850   3.1736   8.8422   1.2674   0.3136   1.1128 129.4240   0.6760  10.9924  11.0000   0.0300   0.0250
 K       8.2186  12.7949   7.4398   0.7748   1.0519 213.1870   0.8659  41.6841   1.4228  18.9990  19.0000   0.1790   0.2500
 --------------------------------------------------------------------------------
 => Phase  No. 5
      calcita (Calcium carbonate)                                           
 --------------------------------------------------------------------------------
 =>-------> Pattern#  1
 => Crystal Structure Refinement
 => Preferred orientation vector:   0.0000  0.0000  1.0000

 =>-------> Data for PHASE: 5
 => Number of atoms:    3
 => Number of distance  constraints:    0
 => Number of angle     constraints:    0

 => Symmetry information on space group: R -3 C              
 -> The multiplicity of the general position is:  36
 -> The space group is Centric (-1 at origin)   
 -> Lattice type  R: { 000; 2/3 1/3 1/3; 1/3 2/3 2/3   }+          
 -> Reduced set of symmetry operators:

  No.  IT   Symmetry symbol    Rotation part     Associated Translation
   1: ( 1)   1            --> ( x  ,   y, z) + {  0.0000  0.0000  0.0000}
   2: ( 2)  3+ ( 0, 0, z) --> (  -y, x-y, z) + {  0.0000  0.0000  0.0000}
   3: ( 3)  3- ( 0, 0, z) --> (-x+y,-x  , z) + {  0.0000  0.0000  0.0000}
   4: ( 7)   2 ( x, x, 0) --> (   y, x  ,-z) + {  0.0000  0.0000  0.5000}
   5: ( 8)   2 ( x, 0, 0) --> ( x-y,  -y,-z) + {  0.0000  0.0000  0.5000}
   6: ( 9)   2 ( 0, y, 0) --> (-x  ,-x+y,-z) + {  0.0000  0.0000  0.5000}


        Information on Space Group: 
        --------------------------- 

 =>   Number of Space group: 167
 =>  Hermann-Mauguin Symbol: R -3 c
 =>             Hall Symbol: -R 3 2"c
 =>            Setting Type: IT (Generated from Hermann-Mauguin symbol)
 =>          Crystal System: Trigonal
 =>              Laue Class: -3m1
 =>             Point Group: -3m
 =>         Bravais Lattice: R
 =>          Lattice Symbol: hR
 =>  Reduced Number of S.O.:   6
 =>    General multiplicity:  36
 =>          Centrosymmetry: Centric (-1 at origin)
 =>  Generators (exc. -1&L):   2
 =>         Asymmetric unit:  0.000 <= x <=  0.667
                              0.000 <= y <=  0.667
                              0.000 <= z <=  0.083

 => List of S.O. without inversion and lattice centring translations
 => SYMM(  1): x,y,z                               => SYMM(  2): -y,x-y,z
 => SYMM(  3): -x+y,-x,z                           => SYMM(  4): -y,-x,z+1/2
 => SYMM(  5): -x+y,y,z+1/2                        => SYMM(  6): x,x-y,z+1/2


 => Initial parameters ==>
 Atom    Ntyp                  X         Y         Z         B         occ.         in  fin  Spc  Mult
                             B11       B22       B33       B12       B13       B23
 Ca     CA                 0.00000   0.00000   0.00000   0.00000   6.00000           0    0    0    6
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 C      C                  0.00000   0.00000   0.25000   0.00000   6.00000           0    0    0    6
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000
 O      O                  0.25708   0.00000   0.25000   0.00000  18.00000           0    0    0   18
                 Codes:    0.00000   0.00000   0.00000   0.00000   0.00000

 => IT IS ASSUMED THAT THE FIRST GIVEN SITE IS FULLY OCCUPIED 
    OR THE FIRST AND SECOND ATOMS ARE IN THE SAME SITE WITH TOTAL FULL OCCUPATION
  (If this is not the case, change the order of atoms to obtain correct values for the content of the unit cell)
    The given occupation factors have been obtained mutiplying m/M by  36.0000
      -> Atom: CA  ,  Chemical element: CA  Atomic Mass:    40.0800
      -> Atom: C   ,  Chemical element: C   Atomic Mass:    12.0110
      -> Atom: O   ,  Chemical element: O   Atomic Mass:    15.9994
 => The given value of ATZ is     778293.62 the program has calculated:      778293.62
    The value of ATZ given in the input PCR file will be used for quantitative analysis
 => The chemical content of the unit cell is: 
       6.0000 CA   +   6.0000 C    +  18.0000 O      
 => The normalized site occupation numbers in % are: 
     100.0000 Ca     :      100.0000 C      :      100.0000 O        
 => The density (volumic mass) of the compound is:    2.692 g/cm3

 =>-------> PROFILE PARAMETERS FOR PATTERN:  1

 => Overall scale factor:   0.235989E-08
 => ETA (p-Voigt) OR M (Pearson VII):   0.0000
 => Overall temperature factor:      0.00000
 => Halfwidth U,V,W:      0.00000     0.06252     0.00000
 => X and Y parameters:       0.0000      0.0000
 => Direct cell parameters:    5.0288   5.0288  16.9153  90.0000  90.0000 120.0000
 => Preferred orientation parameters:   0.0000  0.0000
 => Asymmetry parameters     :      0.00000     0.00000     0.00000     0.00000
 => Strain parameters        :      0.00000     0.00000     0.00000
 => Size   parameters        :      0.00000     0.00000
 => Further shape parameters (S_L and D_L):   0.00000   0.00000
    S_L is source width/detector distance
    D_L is detector width/detector distance
 =>  March-Dollase multi-axial model for preferred orientation (naxes, NOrstp)
     1     0
!    Pref-hkl           MD-r   Code(MD-r)    Fraction  Code(Fract.)
  0.00  0.00  1.00      1.0000    0.000      1.0000    0.000

 ==> CODEWORDS FOR PROFILE PARAMETERS of PATTERN#  1

 => Overall scale factor:    0.000
 => ETA (p-Voigt) OR M (Pearson VII):    0.000
 => Overall temperature factor:    0.000
 => Halfwidth U,V,W:    0.000   0.000   0.000
 => X and Y parameters:    0.000   0.000
 => Direct cell parameters:    0.000   0.000   0.000   0.000   0.000   0.000
 => Preferred orientation parameters:    0.000   0.000
 => Asymmetry parameters     :    0.000   0.000   0.000   0.000
 => Strain parameters        :    0.000   0.000   0.000
 => Size   parameters        :    0.000   0.000

 => Cell constraints according to Laue symmetry: -3m1 

        Metric information:
        -------------------

 => Direct cell parameters:

         a =       5.0288      b =       5.0288      c =      16.9153
     alpha =       90.000   beta =       90.000  gamma =      120.000
                        Direct Cell Volume =     370.4650

 => Reciprocal cell parameters:

         a*=     0.229615      b*=     0.229615      c*=     0.059118
     alpha*=       90.000   beta*=       90.000  gamma*=       60.000
                    Reciprocal Cell Volume =   0.00269931

 => Direct and Reciprocal Metric Tensors:

                   GD                                       GR
     25.2893    -12.6447      0.0000          0.052723    0.026362    0.000000
    -12.6447     25.2893      0.0000          0.026362    0.052723    0.000000
      0.0000      0.0000    286.1271          0.000000    0.000000    0.003495

 =>  Cartesian frame: z // c; y is in the bc-plane; x is y ^ z = a*  

     Crystal_to_Orthonormal_Matrix              Orthonormal_to_Crystal Matrix
              Cr_Orth_cel                               Orth_Cr_cel  
      5.0288     -2.5144      0.0000          0.198853    0.114808   -0.000000
      0.0000      4.3551      0.0000          0.000000    0.229615   -0.000000
      0.0000      0.0000     16.9153          0.000000    0.000000    0.059118

     Busing-Levy B-matrix: Hc=B.H            Inverse of the Busing-Levy B-matrix
                BL_M                                      BL_Minv  
    0.229615    0.114808    0.000000            4.3551     -2.5144     -0.0000
    0.000000    0.198853   -0.000000            0.0000      5.0288      0.0000
    0.000000    0.000000    0.059118            0.0000      0.0000     16.9153

 => Laue symmetry -3m1  will be used to generate HKL for pattern#   1
 => Reflections generated between S(1/d)min:  0.1081 A-1 and S(1/d)max:  0.7965 A-1
 =>                                    dmax:  9.2528 A   and      dmin:  1.2555 A
 => The number of reflections generated is:     24
 => The max. scatt. variable (gen.ref.) is:        38.4369
 => Scattering coefficients from internal table


 => X-ray scattering coeff. (A1, B1, A2,...C, f(0), Z, Dfp,Dfpp)

 CA      8.6266  10.4421   7.3873   0.6599   1.5899  85.7484   1.0211 178.4370   1.3751  20.0000  20.0000   0.2030   0.3060
 C       2.3100  20.8439   1.0200  10.2075   1.5886   0.5687   0.8650  51.6512   0.2156   5.9992   6.0000   0.0020   0.0020

     --------------------------------------------------------------
      SYMBOLIC NAMES AND INITIAL VALUES OF PARAMETERS TO BE VARIED:
     --------------------------------------------------------------

      ->  Parameter number    1   -> Symbolic Name:                                     Scale_ph2_pat1    0.16862720E-05
      ->  Parameter number    2   -> Symbolic Name:                                 PO_Frac_1_ph2_pat1    0.98700002E-01
      ->  Parameter number    3   -> Symbolic Name:                                 PO_MDol_1_ph4_pat1    0.34459999    
      ->  Parameter number    4   -> Symbolic Name:                                     Scale_ph4_pat1    0.12070921E-05
      ->  Parameter number    5   -> Symbolic Name:                                 PO_MDol_1_ph2_pat1    0.18130000    
      ->  Parameter number    6   -> Symbolic Name:                                 PO_MDol_2_ph4_pat1    0.20960000    
      ->  Parameter number    7   -> Symbolic Name:                                          Zero_pat1   -0.16270000E-01
      ->  Parameter number    8   -> Symbolic Name:                                         Bck_0_pat1     827.97498    
      ->  Parameter number    9   -> Symbolic Name:                                         Bck_1_pat1     57.631001    
      ->  Parameter number   10   -> Symbolic Name:                                         Bck_2_pat1     37.201000    
      ->  Parameter number   11   -> Symbolic Name:                                         Bck_3_pat1    -68.376999    
      ->  Parameter number   12   -> Symbolic Name:                                         Bck_4_pat1     38.421001    
      ->  Parameter number   13   -> Symbolic Name:                                         Bck_5_pat1     39.060001    
      ->  Parameter number   14   -> Symbolic Name:                                         Bck_6_pat1     20.750000    
      ->  Parameter number   15   -> Symbolic Name:                                         Bck_7_pat1    -53.799999    
      ->  Parameter number   16   -> Symbolic Name:                                         Bck_8_pat1     16.475000    
      ->  Parameter number   17   -> Symbolic Name:                                         Bck_9_pat1    -2.3420000    
      ->  Parameter number   18   -> Symbolic Name:                                        Bck_10_pat1    -16.212000    
      ->  Parameter number   19   -> Symbolic Name:                                        Bck_11_pat1     19.620001    
      ->  Parameter number   20   -> Symbolic Name:                                        Bck_12_pat1    -8.2399998    
      ->  Parameter number   21   -> Symbolic Name:                                        Bck_13_pat1    -24.936001    
      ->  Parameter number   22   -> Symbolic Name:                                        Bck_14_pat1     22.499001    
      ->  Parameter number   23   -> Symbolic Name:                                        Bck_15_pat1     7.6139998    
      ->  Parameter number   24   -> Symbolic Name:                                        Bck_16_pat1    -28.466999    
      ->  Parameter number   25   -> Symbolic Name:                                        Bck_17_pat1    -24.857000    
      ->  Parameter number   26   -> Symbolic Name:                                        Occ_Cs1_ph1    0.41321999    
      ->  Parameter number   27   -> Symbolic Name:                                    Cell_A_ph1_pat1     6.8462458    
      ->  Parameter number   28   -> Symbolic Name:                                    Cell_B_ph1_pat1     8.4158974    
      ->  Parameter number   29   -> Symbolic Name:                                    Cell_C_ph1_pat1     10.479650    
      ->  Parameter number   30   -> Symbolic Name:                                    Cell_E_ph1_pat1     104.56194    
      ->  Parameter number   31   -> Symbolic Name:                                     Asym1_ph1_pat1    0.34720000E-01
      ->  Parameter number   32   -> Symbolic Name:                                     X-tan_ph1_pat1    0.48556301    
      ->  Parameter number   33   -> Symbolic Name:                                   Strain1_ph1_pat1     235.36533    
      ->  Parameter number   34   -> Symbolic Name:                                     Asym2_ph1_pat1    0.12420000E-01
      ->  Parameter number   35   -> Symbolic Name:                                    L-Size_ph1_pat1     5.5855350    
      ->  Parameter number   36   -> Symbolic Name:                                    Shift1_ph1_pat1    0.10740000E-01
      ->  Parameter number   37   -> Symbolic Name:                                 PO_MDol_1_ph1_pat1    0.82690001    
      ->  Parameter number   38   -> Symbolic Name:                                 PO_MDol_2_ph1_pat1    0.33239999    
      ->  Parameter number   39   -> Symbolic Name:                                 PO_Frac_1_ph1_pat1    0.94999999    
  
 
 => No optimization for routine tasks
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 => CYCLE No.:    1
 ---------------------------------------------------------------------------------------
 => Phase  1 Name: Carnotita                                                             
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.41262-0.00060 0.01640
 K1       0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.58738 0.00060 0.01640
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000024770     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        6.846233   -0.000013    0.003585
        8.415846   -0.000051    0.000767
       10.479661    0.000011    0.000837
       90.000000    0.000000    0.000000
      104.561859   -0.000084    0.014338
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.034832    0.000112    0.004254
         0.012410   -0.000010    0.001676
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.495862    0.010299    0.018206
         0.000000    0.000000    0.000000
 => Strain parameters: 
       237.198257    1.832937   11.741883
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         5.535784   -0.049751    0.206864
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.8246   0.0162      0.9564   0.0131
  0.00  3.00  1.00      0.3259   0.0304      0.0436   0.0000


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
   0.0108  0.0001  0.0106   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  2 Name: Margaritasita                                                         
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.94845 0.00000 0.00000
 K1       0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.05155 0.00000 0.00000
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001680    -0.000000007     0.000000115
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        7.418476    0.000000    0.000000
        8.391120    0.000000    0.000000
       10.479165    0.000000    0.000000
       90.000000    0.000000    0.000000
      104.897423    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.335298    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.050727    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.1799   0.0442      0.0965   0.0664
 -1.00  1.00  3.00      0.4411   0.0000      0.9035   0.0000


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
  -0.0298  0.0000  0.0000   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  3 Name: Montmorilonita_Cs                                                     
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Si1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.97500 0.00000 0.00000
 Al1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Cs1      0.00000 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02000 0.00000 0.00000
 Al2      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.19000 0.00000 0.00000
 Fe1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Mg1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.03500 0.00000 0.00000
 O1       0.27800 0.00000 0.00000  0.00000 0.00000 0.00000  0.28700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 O2       0.40600 0.00000 0.00000  0.23900 0.00000 0.00000  0.24700 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.18800 0.00000 0.00000  0.22800 0.00000 0.00000  0.43000 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.66000 0.00000 0.00000  0.00000 0.00000 0.00000  0.41500 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000013998     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     3.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.209999    0.000000    0.000000
        8.529998    0.000000    0.000000
       14.299997    0.000000    0.000000
       90.000000    0.000000    0.000000
      100.559998    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
        -0.050000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.300000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      0.5000   0.0000      1.0000   0.0000
 ---------------------------------------------------------------------------------------
 => Phase  4 Name: Feldespato K Na                                                       
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.00000 0.00000 0.00000  0.23320 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 Na1      0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.10000 0.00000 0.00000
 Si1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 Si2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 K1       0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.40000 0.00000 0.00000
 O2       0.58090 0.00000 0.00000  0.00000 0.00000 0.00000  0.18540 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 O3       0.79680 0.00000 0.00000  0.09920 0.00000 0.00000  0.24720 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.06620 0.00000 0.00000  0.32400 0.00000 0.00000  0.29540 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.17470 0.00000 0.00000  0.08150 0.00000 0.00000  0.32690 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001231     0.000000024     0.000000479
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.100000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        9.100000    0.000000    0.000000
       13.610800    0.000000    0.000000
        7.100000    0.000000    0.000000
       90.000000    0.000000    0.000000
      111.000008    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  2.00  2.00  0.00      0.3465   0.0476      0.4000   0.0000
 -2.00  0.00  2.00      0.2116   0.0283      0.6000   0.0000
 ---------------------------------------------------------------------------------------
 => Phase  5 Name: calcita (Calcium carbonate)                                           
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Ca       0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 C        0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 O        0.25708 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000 18.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000000002     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.062524    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.028848    0.000000    0.000000
        5.028848    0.000000    0.000000
       16.915293    0.000000    0.000000
       90.000000    0.000000    0.000000
       90.000000    0.000000    0.000000
      120.000000    0.000000    0.000000
 => Preferred orientation: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      1.0000   0.0000      1.0000   0.0000

 ==> GLOBAL PARAMETERS FOR PATTERN#  1


 => Zero-point:    -0.0163   -0.0000    0.0008
 =>  Chebychev Polynomials Background Parameters ==>
       828.55     0.57765      3.6724    
       57.600    -0.30933E-01  5.4962    
       37.350     0.14915      5.1573    
      -67.952     0.42463      5.0245    
       38.474     0.52973E-01  4.7778    
       39.429     0.36877      4.8085    
       20.787     0.36825E-01  4.7865    
      -53.870    -0.70283E-01  4.6686    
       16.428    -0.47311E-01  4.4893    
      -1.9577     0.38427      4.4728    
      -16.277    -0.65119E-01  4.3905    
       19.653     0.32774E-01  4.3677    
      -8.1807     0.59296E-01  4.2362    
      -25.163    -0.22737      4.3958    
       22.548     0.49236E-01  3.9681    
       7.7691     0.15512      3.9102    
      -28.599    -0.13224      3.6712    
      -24.882    -0.24728E-01  3.6833    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    

 => Cos( theta)-shift parameter :   0.0000  0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000  0.0000

 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN:  1

 => R-Factors:   7.30      9.66     Chi2:  12.0     DW-Stat.:  0.2927   Patt#:  1
 => Expected :            2.79                                1.9127
 => Deviance : 0.372E+05     Dev*:   12.64    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2753E+06    0.3772E+07    0.3738E+07    0.3772E+07    0.3521E+05    0.1013E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.4      22.8      6.60      11.98    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1352E+07    0.6755E+06


 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN:  1

 => R-Factors:   7.30      9.66     Chi2:  12.0     DW-Stat.:  0.2927   Patt#:
 => Expected :            2.79                                1.9127
 => Deviance : 0.372E+05     Dev*:   12.64    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2753E+06    0.3772E+07    0.3738E+07    0.3772E+07    0.3521E+05    0.1013E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.4      22.8      6.60      11.98    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1352E+07    0.6755E+06


 => Global user-weigthed Chi2 (Bragg contrib.):   12.0    

 => ---------> Pattern#  1
 => Phase:  1
 =>    Bragg R-factor:  7.42    
 =>    RF-factor     :  5.30    
 => Phase:  2
 =>    Bragg R-factor:  12.1    
 =>    RF-factor     :  7.68    
 => Phase:  3
 =>    Bragg R-factor:  6.90    
 =>    RF-factor     :  7.06    
 => Phase:  4
 =>    Bragg R-factor:  8.09    
 =>    RF-factor     :  13.5    
 => Phase:  5
 =>    Bragg R-factor:  17.5    
 =>    RF-factor     :  10.4    
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 => CYCLE No.:    2
 ---------------------------------------------------------------------------------------
 => Phase  1 Name: Carnotita                                                             
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.41327 0.00065 0.01645
 K1       0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.58673-0.00065 0.01645
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000024770     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        6.846179   -0.000053    0.003612
        8.415856    0.000010    0.000778
       10.479662    0.000001    0.000842
       90.000000    0.000000    0.000000
      104.561752   -0.000107    0.014498
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.034907    0.000075    0.004262
         0.012408   -0.000002    0.001677
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.493817   -0.002045    0.018578
         0.000000    0.000000    0.000000
 => Strain parameters: 
       236.721893   -0.476365   11.756224
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         5.527133   -0.008651    0.208960
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.8245   0.0160      0.9541   0.0128
  0.00  3.00  1.00      0.3255   0.0331      0.0459   0.0000


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
   0.0108 -0.0000  0.0107   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  2 Name: Margaritasita                                                         
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.94845 0.00000 0.00000
 K1       0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.05155 0.00000 0.00000
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001679    -0.000000001     0.000000115
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        7.418476    0.000000    0.000000
        8.391120    0.000000    0.000000
       10.479165    0.000000    0.000000
       90.000000    0.000000    0.000000
      104.897423    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.335298    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.050727    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.1793   0.0452      0.0955   0.0670
 -1.00  1.00  3.00      0.4411   0.0000      0.9045   0.0000


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
  -0.0298  0.0000  0.0000   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  3 Name: Montmorilonita_Cs                                                     
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Si1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.97500 0.00000 0.00000
 Al1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Cs1      0.00000 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02000 0.00000 0.00000
 Al2      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.19000 0.00000 0.00000
 Fe1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Mg1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.03500 0.00000 0.00000
 O1       0.27800 0.00000 0.00000  0.00000 0.00000 0.00000  0.28700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 O2       0.40600 0.00000 0.00000  0.23900 0.00000 0.00000  0.24700 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.18800 0.00000 0.00000  0.22800 0.00000 0.00000  0.43000 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.66000 0.00000 0.00000  0.00000 0.00000 0.00000  0.41500 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000013998     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     3.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.209999    0.000000    0.000000
        8.529998    0.000000    0.000000
       14.299997    0.000000    0.000000
       90.000000    0.000000    0.000000
      100.559998    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
        -0.050000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.300000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      0.5000   0.0000      1.0000   0.0000
 ---------------------------------------------------------------------------------------
 => Phase  4 Name: Feldespato K Na                                                       
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.00000 0.00000 0.00000  0.23320 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 Na1      0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.10000 0.00000 0.00000
 Si1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 Si2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 K1       0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.40000 0.00000 0.00000
 O2       0.58090 0.00000 0.00000  0.00000 0.00000 0.00000  0.18540 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 O3       0.79680 0.00000 0.00000  0.09920 0.00000 0.00000  0.24720 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.06620 0.00000 0.00000  0.32400 0.00000 0.00000  0.29540 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.17470 0.00000 0.00000  0.08150 0.00000 0.00000  0.32690 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001226    -0.000000004     0.000000476
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.100000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        9.100000    0.000000    0.000000
       13.610800    0.000000    0.000000
        7.100000    0.000000    0.000000
       90.000000    0.000000    0.000000
      111.000008    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  2.00  2.00  0.00      0.3463   0.0467      0.4000   0.0000
 -2.00  0.00  2.00      0.2111   0.0279      0.6000   0.0000
 ---------------------------------------------------------------------------------------
 => Phase  5 Name: calcita (Calcium carbonate)                                           
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Ca       0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 C        0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 O        0.25708 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000 18.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000000002     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.062524    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.028848    0.000000    0.000000
        5.028848    0.000000    0.000000
       16.915293    0.000000    0.000000
       90.000000    0.000000    0.000000
       90.000000    0.000000    0.000000
      120.000000    0.000000    0.000000
 => Preferred orientation: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      1.0000   0.0000      1.0000   0.0000

 ==> GLOBAL PARAMETERS FOR PATTERN#  1


 => Zero-point:    -0.0163   -0.0000    0.0008
 =>  Chebychev Polynomials Background Parameters ==>
       828.20    -0.35636      3.6718    
       57.622     0.22249E-01  5.4971    
       37.345    -0.55391E-02  5.1586    
      -68.153    -0.20107      5.0246    
       38.486     0.12427E-01  4.7770    
       39.310    -0.11877      4.8104    
       20.747    -0.39558E-01  4.7891    
      -53.910    -0.39985E-01  4.6682    
       16.471     0.42829E-01  4.4898    
      -2.1858    -0.22809      4.4745    
      -16.296    -0.19291E-01  4.3896    
       19.639    -0.13643E-01  4.3661    
      -8.2039    -0.23151E-01  4.2351    
      -25.256    -0.92800E-01  4.3981    
       22.557     0.85461E-02  3.9676    
       7.7357    -0.33402E-01  3.9110    
      -28.663    -0.63880E-01  3.6711    
      -24.910    -0.28085E-01  3.6835    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    

 => Cos( theta)-shift parameter :   0.0000  0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000  0.0000

 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN:  1

 => R-Factors:   7.29      9.66     Chi2:  12.0     DW-Stat.:  0.2927   Patt#:  1
 => Expected :            2.79                                1.9127
 => Deviance : 0.372E+05     Dev*:   12.64    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2749E+06    0.3772E+07    0.3739E+07    0.3772E+07    0.3520E+05    0.1015E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.4      22.8      6.60      11.97    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1350E+07    0.6745E+06


 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN:  1

 => R-Factors:   7.29      9.66     Chi2:  12.0     DW-Stat.:  0.2927   Patt#:
 => Expected :            2.79                                1.9127
 => Deviance : 0.372E+05     Dev*:   12.64    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2749E+06    0.3772E+07    0.3739E+07    0.3772E+07    0.3520E+05    0.1015E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.4      22.8      6.60      11.97    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1350E+07    0.6745E+06


 => Global user-weigthed Chi2 (Bragg contrib.):   12.0    

 => ---------> Pattern#  1
 => Phase:  1
 =>    Bragg R-factor:  7.41    
 =>    RF-factor     :  5.29    
 => Phase:  2
 =>    Bragg R-factor:  12.3    
 =>    RF-factor     :  7.71    
 => Phase:  3
 =>    Bragg R-factor:  6.76    
 =>    RF-factor     :  7.04    
 => Phase:  4
 =>    Bragg R-factor:  8.26    
 =>    RF-factor     :  13.5    
 => Phase:  5
 =>    Bragg R-factor:  17.5    
 =>    RF-factor     :  10.4    
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 => CYCLE No.:    3
 ---------------------------------------------------------------------------------------
 => Phase  1 Name: Carnotita                                                             
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.41282-0.00045 0.01641
 K1       0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.58718 0.00045 0.01641
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000024770     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        6.846155   -0.000024    0.003603
        8.415850   -0.000007    0.000771
       10.479665    0.000003    0.000839
       90.000000    0.000000    0.000000
      104.561638   -0.000114    0.014449
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.034896   -0.000011    0.004263
         0.012443    0.000035    0.001679
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.492684   -0.001133    0.018558
         0.000000    0.000000    0.000000
 => Strain parameters: 
       236.789291    0.067396   11.729506
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         5.522344   -0.004790    0.208267
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.8244   0.0160      0.9541   0.0127
  0.00  3.00  1.00      0.3253   0.0313      0.0459   0.0000


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
   0.0107 -0.0000  0.0106   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  2 Name: Margaritasita                                                         
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.94845 0.00000 0.00000
 K1       0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.05155 0.00000 0.00000
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001677    -0.000000002     0.000000115
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        7.418476    0.000000    0.000000
        8.391120    0.000000    0.000000
       10.479165    0.000000    0.000000
       90.000000    0.000000    0.000000
      104.897423    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.335298    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.050727    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.1786   0.0455      0.0944   0.0671
 -1.00  1.00  3.00      0.4411   0.0000      0.9056   0.0000


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
  -0.0298  0.0000  0.0000   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  3 Name: Montmorilonita_Cs                                                     
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Si1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.97500 0.00000 0.00000
 Al1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Cs1      0.00000 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02000 0.00000 0.00000
 Al2      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.19000 0.00000 0.00000
 Fe1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Mg1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.03500 0.00000 0.00000
 O1       0.27800 0.00000 0.00000  0.00000 0.00000 0.00000  0.28700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 O2       0.40600 0.00000 0.00000  0.23900 0.00000 0.00000  0.24700 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.18800 0.00000 0.00000  0.22800 0.00000 0.00000  0.43000 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.66000 0.00000 0.00000  0.00000 0.00000 0.00000  0.41500 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000013998     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     3.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.209999    0.000000    0.000000
        8.529998    0.000000    0.000000
       14.299997    0.000000    0.000000
       90.000000    0.000000    0.000000
      100.559998    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
        -0.050000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.300000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      0.5000   0.0000      1.0000   0.0000
 ---------------------------------------------------------------------------------------
 => Phase  4 Name: Feldespato K Na                                                       
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.00000 0.00000 0.00000  0.23320 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 Na1      0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.10000 0.00000 0.00000
 Si1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 Si2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 K1       0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.40000 0.00000 0.00000
 O2       0.58090 0.00000 0.00000  0.00000 0.00000 0.00000  0.18540 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 O3       0.79680 0.00000 0.00000  0.09920 0.00000 0.00000  0.24720 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.06620 0.00000 0.00000  0.32400 0.00000 0.00000  0.29540 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.17470 0.00000 0.00000  0.08150 0.00000 0.00000  0.32690 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001221    -0.000000005     0.000000476
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.100000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        9.100000    0.000000    0.000000
       13.610800    0.000000    0.000000
        7.100000    0.000000    0.000000
       90.000000    0.000000    0.000000
      111.000008    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  2.00  2.00  0.00      0.3457   0.0469      0.4000   0.0000
 -2.00  0.00  2.00      0.2108   0.0279      0.6000   0.0000
 ---------------------------------------------------------------------------------------
 => Phase  5 Name: calcita (Calcium carbonate)                                           
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Ca       0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 C        0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 O        0.25708 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000 18.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000000002     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.062524    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.028848    0.000000    0.000000
        5.028848    0.000000    0.000000
       16.915293    0.000000    0.000000
       90.000000    0.000000    0.000000
       90.000000    0.000000    0.000000
      120.000000    0.000000    0.000000
 => Preferred orientation: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      1.0000   0.0000      1.0000   0.0000

 ==> GLOBAL PARAMETERS FOR PATTERN#  1


 => Zero-point:    -0.0163   -0.0000    0.0008
 =>  Chebychev Polynomials Background Parameters ==>
       828.29     0.96623E-01  3.6700    
       57.646     0.24099E-01  5.4961    
       37.300    -0.44680E-01  5.1569    
      -68.119     0.34268E-01  5.0234    
       38.501     0.14588E-01  4.7762    
       39.292    -0.18244E-01  4.8091    
       20.739    -0.81345E-02  4.7869    
      -53.920    -0.94789E-02  4.6672    
       16.453    -0.17683E-01  4.4885    
      -2.1781     0.77120E-02  4.4738    
      -16.296     0.69835E-03  4.3887    
       19.625    -0.14427E-01  4.3650    
      -8.2321    -0.28248E-01  4.2339    
      -25.294    -0.37661E-01  4.3965    
       22.559     0.22681E-02  3.9667    
       7.7149    -0.20804E-01  3.9096    
      -28.685    -0.22055E-01  3.6699    
      -24.927    -0.17622E-01  3.6821    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    

 => Cos( theta)-shift parameter :   0.0000  0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000  0.0000

 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN:  1

 => R-Factors:   7.29      9.66     Chi2:  12.0     DW-Stat.:  0.2928   Patt#:  1
 => Expected :            2.79                                1.9127
 => Deviance : 0.371E+05     Dev*:   12.63    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2750E+06    0.3772E+07    0.3738E+07    0.3772E+07    0.3518E+05    0.1014E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.3      22.8      6.60      11.97    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1351E+07    0.6752E+06


 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN:  1

 => R-Factors:   7.29      9.66     Chi2:  12.0     DW-Stat.:  0.2928   Patt#:
 => Expected :            2.79                                1.9127
 => Deviance : 0.371E+05     Dev*:   12.63    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2750E+06    0.3772E+07    0.3738E+07    0.3772E+07    0.3518E+05    0.1014E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.3      22.8      6.60      11.97    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1351E+07    0.6752E+06


 => Global user-weigthed Chi2 (Bragg contrib.):   12.0    

 => ---------> Pattern#  1
 => Phase:  1
 =>    Bragg R-factor:  7.41    
 =>    RF-factor     :  5.29    
 => Phase:  2
 =>    Bragg R-factor:  12.2    
 =>    RF-factor     :  7.69    
 => Phase:  3
 =>    Bragg R-factor:  6.87    
 =>    RF-factor     :  7.05    
 => Phase:  4
 =>    Bragg R-factor:  8.14    
 =>    RF-factor     :  13.5    
 => Phase:  5
 =>    Bragg R-factor:  17.5    
 =>    RF-factor     :  10.4    


   Standard deviations have to be multiplied by: 3.7315
   (correlated residuals) See references:
  -J.F.Berar & P.Lelann, J. Appl. Cryst. 24, 1-5 (1991) 
  -J.F.Berar, Acc. in Pow. Diff. II,NIST Sp.Pub. 846, 63(1992) 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 => CYCLE No.:    3
 =>  Convergence reached at this CYCLE !!!!
 =>  Parameter shifts set to zero
 ---------------------------------------------------------------------------------------
 => Phase  1 Name: Carnotita                                                             
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.41282 0.00000 0.01641
 K1       0.45760 0.00000 0.00000  0.23190 0.00000 0.00000  0.63580 0.00000 0.00000  0.00000 0.00000 0.00000  0.58718 0.00000 0.01641
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000024770     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        6.846155    0.000000    0.003603
        8.415850    0.000000    0.000771
       10.479665    0.000000    0.000839
       90.000000    0.000000    0.000000
      104.561638    0.000000    0.014449
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.034896    0.000000    0.004263
         0.012443    0.000000    0.001679
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.492684    0.000000    0.018558
         0.000000    0.000000    0.000000
 => Strain parameters: 
       236.789291    0.000000   11.729506
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         5.522344    0.000000    0.208267
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.8244   0.0160      0.9541   0.0127
  0.00  3.00  1.00      0.3253   0.0313      0.0459   0.0000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
   0.0107  0.0000  0.0106   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  2 Name: Margaritasita                                                         
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.74150 0.00000 0.00000  0.56180 0.00000 0.00000  0.62380 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O2       0.23300 0.00000 0.00000  0.47740 0.00000 0.00000  0.74060 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.66000 0.00000 0.00000  0.36580 0.00000 0.00000  0.93470 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.96670 0.00000 0.00000  0.37750 0.00000 0.00000  0.50980 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.98200 0.00000 0.00000  0.55760 0.00000 0.00000  0.89530 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O6       0.94180 0.00000 0.00000  0.29230 0.00000 0.00000  0.77860 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 V1       0.89590 0.00000 0.00000  0.35050 0.00000 0.00000  0.94400 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 Cs1      0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.94845 0.00000 0.00000
 K1       0.38067 0.00000 0.00000  0.19541 0.00000 0.00000  0.75561 0.00000 0.00000  0.00000 0.00000 0.00000  0.05155 0.00000 0.00000
 U1       0.98730 0.00000 0.00000  0.52050 0.00000 0.00000  0.68130 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001677     0.000000000     0.000000115
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        7.418476    0.000000    0.000000
        8.391120    0.000000    0.000000
       10.479165    0.000000    0.000000
       90.000000    0.000000    0.000000
      104.897423    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.335298    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.050727    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  1.00  1.00      0.1786   0.0455      0.0944   0.0671
 -1.00  1.00  3.00      0.4411   0.0000      0.9056   0.0000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2


 => Additional Shift Parameters

    Shift1   delta   Sigma   Shift2   delta   Sigma   Shift3   delta   Sigma 
  -0.0298  0.0000  0.0000   0.0000  0.0000  0.0000   0.0000  0.0000  0.0000




 =>   Lorentzian-Anisotropic-Strain Mixing Parameter
         0.000000    0.000000    0.000000
 ---------------------------------------------------------------------------------------
 => Phase  3 Name: Montmorilonita_Cs                                                     
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Si1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.97500 0.00000 0.00000
 Al1      0.15300 0.00000 0.00000  0.17100 0.00000 0.00000  0.30500 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Cs1      0.00000 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02000 0.00000 0.00000
 Al2      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.19000 0.00000 0.00000
 Fe1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.02500 0.00000 0.00000
 Mg1      0.00000 0.00000 0.00000  0.36900 0.00000 0.00000  0.50000 0.00000 0.00000  0.00000 0.00000 0.00000  0.03500 0.00000 0.00000
 O1       0.27800 0.00000 0.00000  0.00000 0.00000 0.00000  0.28700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 O2       0.40600 0.00000 0.00000  0.23900 0.00000 0.00000  0.24700 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O3       0.18800 0.00000 0.00000  0.22800 0.00000 0.00000  0.43000 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.66000 0.00000 0.00000  0.00000 0.00000 0.00000  0.41500 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000013998     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     3.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.209999    0.000000    0.000000
        8.529998    0.000000    0.000000
       14.299997    0.000000    0.000000
       90.000000    0.000000    0.000000
      100.559998    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
        -0.050000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.300000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      0.5000   0.0000      1.0000   0.0000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
 ---------------------------------------------------------------------------------------
 => Phase  4 Name: Feldespato K Na                                                       
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 O1       0.00000 0.00000 0.00000  0.23320 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 Na1      0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.10000 0.00000 0.00000
 Si1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al1      0.00470 0.00000 0.00000  0.21870 0.00000 0.00000  0.24260 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 Si2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.75000 0.00000 0.00000
 Al2      0.71210 0.00000 0.00000  0.05480 0.00000 0.00000  0.36700 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000
 K1       0.26150 0.00000 0.00000  0.00000 0.00000 0.00000  0.14560 0.00000 0.00000  0.00000 0.00000 0.00000  0.40000 0.00000 0.00000
 O2       0.58090 0.00000 0.00000  0.00000 0.00000 0.00000  0.18540 0.00000 0.00000  0.00000 0.00000 0.00000  0.50000 0.00000 0.00000
 O3       0.79680 0.00000 0.00000  0.09920 0.00000 0.00000  0.24720 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O4       0.06620 0.00000 0.00000  0.32400 0.00000 0.00000  0.29540 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000
 O5       0.17470 0.00000 0.00000  0.08150 0.00000 0.00000  0.32690 0.00000 0.00000  0.00000 0.00000 0.00000  1.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000001221     0.000000000     0.000000476
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.100000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        9.100000    0.000000    0.000000
       13.610800    0.000000    0.000000
        7.100000    0.000000    0.000000
       90.000000    0.000000    0.000000
      111.000008    0.000000    0.000000
       90.000000    0.000000    0.000000
 => Preferred orientation: 
         1.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
     Pref-hkl         March-Dollase(r)          Fraction  
  2.00  2.00  0.00      0.3457   0.0469      0.4000   0.0000
 -2.00  0.00  2.00      0.2108   0.0279      0.6000   0.0000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     2
 ---------------------------------------------------------------------------------------
 => Phase  5 Name: calcita (Calcium carbonate)                                           
 ---------------------------------------------------------------------------------------
 => New parameters, shifts, and standard deviations

 Atom        x       dx      sx       y       dy      sy       z       dz      sz       B       dB      sB      occ.    docc.   socc.

 Ca       0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 C        0.00000 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000  6.00000 0.00000 0.00000
 O        0.25708 0.00000 0.00000  0.00000 0.00000 0.00000  0.25000 0.00000 0.00000  0.00000 0.00000 0.00000 18.00000 0.00000 0.00000

 ==> PROFILE PARAMETERS FOR PATTERN#  1

 => Overall scale factor:      0.000000002     0.000000000     0.000000000
 => Eta(p-Voigt) or m(Pearson VII):   0.000000  0.000000  0.000000
 => Overall tem. factor:     0.000000    0.000000    0.000000
 => Halfwidth parameters: 
         0.000000    0.000000    0.000000
         0.062524    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Cell parameters: 
        5.028848    0.000000    0.000000
        5.028848    0.000000    0.000000
       16.915293    0.000000    0.000000
       90.000000    0.000000    0.000000
       90.000000    0.000000    0.000000
      120.000000    0.000000    0.000000
 => Preferred orientation: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Asymmetry parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => X and Y parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Strain parameters: 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Size   parameters (G,L): 
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
 => Further shape parameters (S_L and D_L): 
       0.000000  0.000000  0.000000
       0.000000  0.000000  0.000000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1
     Pref-hkl         March-Dollase(r)          Fraction  
  0.00  0.00  1.00      1.0000   0.0000      1.0000   0.0000


 =>  March-Dollase multi-axial model for preferred orientation 
     Number of Preferred Orientation Directions:     1

 ==> GLOBAL PARAMETERS FOR PATTERN#  1


 => Zero-point:    -0.0163    0.0000    0.0008
 =>  Chebychev Polynomials Background Parameters ==>
       828.29      0.0000      3.6700    
       57.646      0.0000      5.4961    
       37.300      0.0000      5.1569    
      -68.119      0.0000      5.0234    
       38.501      0.0000      4.7762    
       39.292      0.0000      4.8091    
       20.739      0.0000      4.7869    
      -53.920      0.0000      4.6672    
       16.453      0.0000      4.4885    
      -2.1781      0.0000      4.4738    
      -16.296      0.0000      4.3887    
       19.625      0.0000      4.3650    
      -8.2321      0.0000      4.2339    
      -25.294      0.0000      4.3965    
       22.559      0.0000      3.9667    
       7.7149      0.0000      3.9096    
      -28.685      0.0000      3.6699    
      -24.927      0.0000      3.6821    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    
       0.0000      0.0000      0.0000    

 => Cos( theta)-shift parameter :   0.0000  0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000  0.0000

 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS FOR PATTERN:  1

 => R-Factors:   7.29      9.66     Chi2:  12.0     DW-Stat.:  0.2928   Patt#:  1
 => Expected :            2.79                                1.9127
 => Deviance : 0.371E+05     Dev*:   12.63    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2750E+06    0.3772E+07    0.3738E+07    0.3772E+07    0.3518E+05    0.1014E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.3      22.8      6.60      11.97    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1351E+07    0.6752E+06

 => N-sigma of the GoF:      420.488

 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS FOR PATTERN:  1

 => R-Factors:   7.29      9.66     Chi2:  12.0     DW-Stat.:  0.2928   Patt#:
 => Expected :            2.79                                1.9127
 => Deviance : 0.371E+05     Dev*:   12.63    
 => GoF-index:  3.4         Sqrt(Residual/N)
 => N-P+C:  2940

 =>    SumYdif       SumYobs      SumYcal      SumwYobsSQ     Residual    Condition
     0.2750E+06    0.3772E+07    0.3738E+07    0.3772E+07    0.3518E+05    0.1014E+18


 => Conventional Rietveld Rp,Rwp,Re and Chi2:   20.3      22.8      6.60      11.97    
 => (Values obtained using Ynet, but true sigma(y))
 =>  SumYnet, Sum(w Ynet**2):     0.1351E+07    0.6752E+06

 => N-sigma of the GoF:      420.488

 => Global user-weigthed Chi2 (Bragg contrib.):   12.0    

 => ---------> Pattern#  1
 => Phase:  1
 =>    Bragg R-factor:  7.41    
 =>    RF-factor     :  5.29    
 => Phase:  2
 =>    Bragg R-factor:  12.2    
 =>    RF-factor     :  7.69    
 => Phase:  3
 =>    Bragg R-factor:  6.87    
 =>    RF-factor     :  7.05    
 => Phase:  4
 =>    Bragg R-factor:  8.14    
 =>    RF-factor     :  13.5    
 => Phase:  5
 =>    Bragg R-factor:  17.5    
 =>    RF-factor     :  10.4    

 --------------------------------------------------------------------------------------------------------------
 Pattern#  1 Phase No.:   1 Phase name: Carnotita                     
 --------------------------------------------------------------------------------------------------------------

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

      1   1      1   0   0     2  0.321903       7.163      891.2      888.5      3.643  0.200158  0.192954  0.671306  6.626261    359.028229
      2   1      0   1   1     4  0.133331       7.319      165.2      161.3      0.832  0.015897  0.131296  0.988590  6.476740   1187.144897
      3   1      1   1   0     4  0.294654       9.115        4.7        6.2      0.166  0.157725  0.206345  0.760782  5.206200    521.461731
      4   1      0   0   2     2  0.142666       9.351      155.9      151.7      1.537  0.022305  0.138983  0.980669  5.071513    276.413788
      5   1     -1   1   1     4  0.199446       9.386       63.2       59.6      0.678  0.107557  0.138799  0.757007  5.055117    498.736023
      6   1     -1   0   2     2  0.145899      10.252       44.4       33.9      0.797  0.064777  0.115670  0.838457  4.627857    199.393311
      7   1      0   1   2     4  0.129111      10.921        7.8       10.5      0.106  0.020963  0.125523  0.979178  4.343769    471.872406
      8   1      1   1   1     4  0.308300      11.040      177.6      214.9      1.520  0.176702  0.202758  0.723614  4.299500    380.283356
      9   1      0   2   0     2  0.205502      11.273      236.5      240.0      1.630  0.015636  0.204155  0.995110  4.207928    269.648071
     10   1     -1   1   2     4  0.119192      11.703      102.3       87.7      1.254  0.057488  0.090087  0.807865  4.055178    341.981689
     11   1      0   2   1     4  0.181342      12.209       35.6       37.5      0.824  0.016413  0.179700  0.993244  3.886731    530.295227
     12   1      1   0   2     2  0.326543      13.145       88.6       86.3      0.484  0.193664  0.207119  0.702830  3.612711    127.306099
     13   1      1   2   0     4  0.268985      13.368      926.1      921.5      3.046  0.108807  0.222709  0.866989  3.552198    284.039124
     14   1     -1   2   1     4  0.205414      13.555       62.5       61.7      0.314  0.075953  0.175903  0.889652  3.503074    278.496277
     15   1      1   1   2     4  0.308894      14.310      210.2      220.1      0.978  0.178351  0.201629  0.719267  3.319760    233.098495
     16   1      2   0   0     2  0.533453      14.342      342.1      354.5      1.396  0.401916  0.225136  0.499874  3.313131     88.303925
     17   1      0   2   2     4  0.166535      14.666      217.5      215.7      0.938  0.020313  0.163878  0.988078  3.238370    291.760010
     18   1      1   2   1     4  0.282283      14.755        8.1        8.0      0.037  0.133442  0.216039  0.815787  3.219902    242.592331
     19   1     -2   1   1     4  0.439890      15.027        6.3        6.4      0.021  0.323660  0.196891  0.525792  3.162649    167.609009
     20   1     -2   0   2     2  0.375772      15.032       78.3       80.3      0.270  0.268410  0.179591  0.555999  3.161423     82.081070
     21   1      0   1   3     4  0.148829      15.142      396.6      398.4      1.052  0.029025  0.142892  0.970044  3.137299    227.485687
     22   1     -1   1   3     4  0.078202      15.167      552.8      543.9      1.595  0.030110  0.066016  0.879976  3.132213    207.673492
     23   1     -1   2   2     4  0.158817      15.260      334.5      348.7      1.271  0.046086  0.144803  0.933052  3.113352    228.173981
     24   1      2   1   0     4  0.513350      15.418       45.7       48.7      0.309  0.374515  0.234327  0.534690  3.082840    161.199738
     25   1     -2   1   2     4  0.351302      16.063       31.9       32.8      0.767  0.251686  0.166845  0.553044  2.959499    151.205231
     26   1      2   1   1     4  0.537957      17.143       49.5       44.3      0.685  0.395541  0.241179  0.526528  2.774534    136.113449
     27   1      1   2   2     4  0.291690      17.349       45.2       45.0      0.537  0.148300  0.212665  0.785369  2.741070    177.580719
     28   1      0   3   1     4  0.216294      17.585      255.7      241.5      1.762  0.018923  0.214457  0.993661  2.703782    292.789001
     29   1     -2   2   1     4  0.399161      17.948       34.0       31.9      0.333  0.272526  0.207953  0.597870  2.650614    130.500015
     30   1      0   2   3     4  0.168388      18.045        7.2        6.9      0.078  0.027227  0.163746  0.979346  2.635637    179.330521
     31   1     -1   2   3     4  0.133656      18.066        4.7        4.5      0.053  0.028061  0.127484  0.965276  2.632620    163.301620
     32   1      1   1   3     4  0.313692      18.229      106.4      110.9      0.704  0.178094  0.208263  0.729115  2.609810    143.430801
     33   1      2   2   0     4  0.469185      18.279       49.1       52.6      0.309  0.317628  0.248040  0.605226  2.603100    126.975365
     34   1     -2   1   3     4  0.269032      18.291      126.9      132.9      0.881  0.180947  0.143793  0.610771  2.601050    121.983597
     35   1     -1   0   4     2  0.148718      18.321       37.2       37.9      0.281  0.021299  0.145483  0.983721  2.596150     67.394485
     36   1      1   3   0     4  0.269072      18.416        0.1        0.1      0.001  0.080987  0.243518  0.927842  2.583315    162.001038
     37   1     -1   3   1     4  0.226272      18.553       58.9       74.5      0.700  0.057863  0.210781  0.948277  2.564235    160.677368
     38   1      0   0   4     2  0.189418      18.763       20.7       26.4      0.340  0.038574  0.181185  0.967335  2.535757     67.212013
     39   1     -2   2   2     4  0.327925      18.828       31.3       41.4      0.496  0.216069  0.181144  0.627715  2.527558    121.249695
     40   1      2   0   2     2  0.559670      19.035       12.2       15.4      0.159  0.413761  0.247677  0.520704  2.500723     55.412575
     41   1     -1   1   4     4  0.112139      19.181       30.9       34.3      0.563  0.021517  0.107808  0.971001  2.480794    129.196304
     42   1      0   3   2     4  0.204668      19.386      152.4      128.0      1.556  0.021286  0.202260  0.991215  2.454768    179.578766
     43   1      1   3   1     4  0.277433      19.454       15.2       14.0      0.182  0.103062  0.237199  0.888578  2.446694    149.510712
     44   1      0   1   4     4  0.173949      19.604        5.1        5.6      0.120  0.037609  0.165434  0.963167  2.427939    129.656738
     45   1      2   2   1     4  0.496468      19.762        3.0        3.7      0.066  0.344957  0.250567  0.582175  2.409392    112.066338
     46   1     -1   3   2     4  0.198569      19.843       22.1       27.3      0.624  0.038558  0.190716  0.970301  2.398954    144.155777
     47   1      2   1   2     4  0.543424      19.865        8.1       11.3      0.225  0.397173  0.247035  0.532813  2.397134    105.606560
     48   1     -2   0   4     2  0.235789      20.582        0.7        1.2      0.043  0.129123  0.161910  0.749004  2.313929     48.217701
     49   1      1   2   3     4  0.302408      20.716        6.3        8.6      0.244  0.157888  0.216094  0.773032  2.299149    122.123337
     50   1     -2   2   3     4  0.260725      20.771        1.1        1.4      0.038  0.160523  0.158246  0.678173  2.293153    102.872559
     51   1     -3   0   2     2  0.620408      21.256        2.0        2.0      0.061  0.489832  0.228212  0.443448  2.241865     39.113380
     52   1     -2   1   4     4  0.210732      21.354        0.0        0.0      0.000  0.124834  0.133836  0.703563  2.231132     92.612778
     53   1      1   3   2     4  0.287463      21.505        0.3        0.2      0.005  0.121450  0.233514  0.854365  2.215725    122.776962
     54   1     -1   2   4     4  0.132520      21.563       54.6       37.5      0.888  0.022252  0.128586  0.977749  2.209472    111.916283
     55   1      3   0   0     2  0.755407      21.579       47.1       39.0      0.736  0.608719  0.258747  0.416382  2.208754     38.202755
     56   1     -3   1   1     4  0.678905      21.653        0.6        0.5      0.008  0.542199  0.240166  0.428444  2.201282     76.715446
     57   1      1   0   4     2  0.335202      21.746        0.8        0.5      0.011  0.185375  0.228147  0.743745  2.191478     47.972820
     58   1      0   2   4     4  0.182404      21.941        2.3        1.9      0.023  0.035552  0.175137  0.970079  2.171885    113.605186
     59   1     -2   3   1     4  0.370824      21.994       13.8       12.2      0.106  0.224644  0.229539  0.689095  2.167121     94.714653
     60   1     -3   1   2     4  0.600472      22.006        4.4        3.7      0.034  0.473963  0.221077  0.443798  2.166320     74.810539

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

     61   1      0   3   3     4  0.201413      22.074      187.6      188.4      1.205  0.026464  0.197705  0.986234  2.158913    126.067719
     62   1     -1   3   3     4  0.181448      22.091       85.5       87.2      0.555  0.027055  0.177178  0.982386  2.157254    116.020729
     63   1      2   2   2     4  0.510806      22.176       33.5       29.1      0.255  0.357692  0.254025  0.574987  2.149750     91.484489
     64   1      2   3   0     4  0.432014      22.267        8.8        7.4      0.081  0.263236  0.265566  0.685223  2.140921     93.012901
     65   1      3   1   0     4  0.740995      22.319        0.1        0.1      0.001  0.589551  0.265603  0.433451  2.136400     73.175682
     66   1      1   1   4     4  0.324606      22.480        0.1        0.0      0.001  0.179735  0.220688  0.743083  2.120756     93.138725
     67   1      0   4   0     2  0.258636      22.657       96.1      100.8      1.191  0.021328  0.256669  0.994324  2.103964     64.761169
     68   1     -2   3   2     4  0.316665      22.724       10.3       10.7      0.136  0.181030  0.208799  0.725116  2.098300     90.157021
     69   1      0   4   1     4  0.247627      23.146       62.2       75.9      0.686  0.021640  0.245528  0.993674  2.060111    156.472229
     70   1      2   1   3     4  0.543716      23.251       65.2       78.5      0.530  0.391865  0.254970  0.547113  2.051569     79.050621
     71   1     -3   1   3     4  0.513074      23.333       71.5       87.6      0.551  0.395117  0.203862  0.474408  2.044478     68.135155
     72   1     -1   1   5     4  0.146288      23.485      124.3      154.2      1.032  0.021834  0.142839  0.982352  2.030755     84.990891
     73   1      2   3   1     4  0.458913      23.510       28.2       33.7      0.185  0.292670  0.265930  0.652976  2.029207     85.339600
     74   1     -2   2   4     4  0.208507      23.526        2.0        2.4      0.017  0.114389  0.142946  0.748046  2.027589     81.885445
     75   1      1   4   0     4  0.283184      23.790       24.9       29.1      0.195  0.065383  0.267381  0.957951  2.005305    101.021965
     76   1     -3   2   1     4  0.637389      23.799        8.9       10.2      0.053  0.495860  0.245716  0.462062  2.005108     67.386627
     77   1     -1   4   1     4  0.252355      23.898       75.7       86.4      0.577  0.048143  0.242719  0.971332  1.996341    100.872429
     78   1      3   1   1     4  0.770802      23.922       58.2       65.3      0.298  0.614209  0.274824  0.431424  1.994974     65.415298
     79   1     -3   2   2     4  0.565762      24.122       99.3      108.0      0.486  0.434655  0.226347  0.477254  1.978578     65.985550
     80   1      0   1   5     4  0.200452      24.196      116.8      127.2      0.669  0.046484  0.189168  0.957580  1.972121     82.320389
     81   1      1   3   3     4  0.299849      24.324      106.6      115.9      0.490  0.136267  0.234776  0.830387  1.962026     94.278900
     82   1     -2   3   3     4  0.266415      24.372       93.5      102.1      0.453  0.138615  0.190888  0.774679  1.958296     80.220016
     83   1      3   2   0     4  0.702019      24.409      146.7      159.7      0.561  0.541833  0.277123  0.471720  1.955704     64.770103
     84   1      0   4   2     4  0.239068      24.558      183.1      212.8      0.902  0.023194  0.236602  0.992299  1.943365    126.501419
     85   1      1   2   4     4  0.316517      24.558       51.4       58.8      0.248  0.165697  0.225702  0.771751  1.943682     84.166801
     86   1      1   4   1     4  0.287568      24.612       71.7       81.1      0.369  0.083906  0.261911  0.932297  1.939352     97.741402
     87   1     -3   0   4     2  0.447938      24.842        8.5        8.2      0.054  0.325562  0.206214  0.538583  1.921953     30.327251
     88   1     -1   4   2     4  0.234243      24.924       88.3       77.7      0.623  0.034808  0.228767  0.982504  1.915317     95.588463
     89   1     -2   1   5     4  0.181139      24.963       89.3       74.1      0.730  0.084853  0.139390  0.819269  1.912489     68.989853
     90   1     -1   3   4     4  0.176434      25.055        6.3        4.9      0.068  0.023562  0.173083  0.985794  1.905405     88.270065
     91   1      2   2   3     4  0.519669      25.269        0.1        0.0      0.001  0.362529  0.260302  0.578487  1.890002     71.335464
     92   1     -3   2   3     4  0.487758      25.345        0.1        0.1      0.002  0.365725  0.208428  0.505267  1.884454     60.947887
     93   1      0   3   4     4  0.207356      25.384       16.1       10.2      0.227  0.033780  0.201555  0.979039  1.881141     90.232826
     94   1     -1   2   5     4  0.149827      25.486       11.5        6.0      0.168  0.022818  0.146153  0.981641  1.873691     77.512360
     95   1     -3   1   4     4  0.431003      25.492       32.8       18.5      0.406  0.317853  0.191864  0.523342  1.873713     58.765686
     96   1      2   3   2     4  0.478865      25.589       36.5       21.1      0.469  0.312847  0.267983  0.634498  1.866704     73.454208
     97   1      3   0   2     2  0.797035      25.672       33.0       23.0      0.392  0.636115  0.282620  0.429336  1.860978     28.671179
     98   1      3   2   1     4  0.733730      25.891        0.9        0.8      0.012  0.570439  0.283416  0.462862  1.845477     58.839314
     99   1      0   2   5     4  0.203168      26.145       41.0       55.3      0.691  0.044488  0.192967  0.962212  1.827341     75.740547
    100   1      1   4   2     4  0.295480      26.282       50.4       75.7      0.743  0.101727  0.258704  0.904820  1.818115     85.256630
    101   1      3   1   2     4  0.784024      26.303       19.0       23.2      0.215  0.621930  0.283898  0.437354  1.817083     55.678513
    102   1      2   0   4     2  0.556001      26.460       23.2       30.3      0.285  0.394503  0.269396  0.562492  1.806356     30.150730
    103   1     -2   4   1     4  0.358621      26.689        6.7        7.7      0.076  0.187936  0.255512  0.771244  1.790973     67.967926
    104   1      0   4   3     4  0.235462      26.755        0.1        0.1      0.001  0.026947  0.232139  0.989453  1.786331     88.767357
    105   1     -1   4   3     4  0.222291      26.770        1.4        1.5      0.014  0.027357  0.218685  0.987872  1.785391     81.733116
    106   1     -2   3   4     4  0.226887      26.778       42.0       45.1      0.449  0.102206  0.178502  0.833481  1.785038     67.371620
    107   1     -2   2   5     4  0.174175      26.861        4.0        4.5      0.044  0.079936  0.135629  0.826858  1.779598     63.162685
    108   1      2   4   0     4  0.410710      26.917      100.6      113.8      0.864  0.220858  0.286514  0.758462  1.776099     67.149162
    109   1      1   1   5     4  0.340409      26.929       68.6       78.7      0.634  0.183534  0.236943  0.757123  1.775267     63.791134
    110   1     -3   3   1     4  0.593288      27.019        2.4        2.6      0.020  0.440609  0.259681  0.515810  1.769640     55.760101
    111   1      2   1   4     4  0.545910      27.073        2.3        2.4      0.020  0.386258  0.266007  0.565187  1.766132     58.898964
    112   1     -2   4   2     4  0.317359      27.300       86.3       83.2      0.888  0.153229  0.239701  0.807434  1.751537     65.737724
    113   1     -3   3   2     4  0.530859      27.307        1.6        1.5      0.015  0.387404  0.242156  0.534383  1.751322     54.849449
    114   1     -3   2   4     4  0.413760      27.355        2.7        2.6      0.030  0.297880  0.194483  0.548202  1.748229     53.551590
    115   1     -1   0   6     2  0.198908      27.374       23.5       22.3      0.285  0.023687  0.195878  0.988616  1.746598     29.990953
    116   1      3   3   0     4  0.656568      27.563        6.8        6.3      0.081  0.484039  0.292511  0.523701  1.735400     54.050369
    117   1      1   3   4     4  0.315139      27.696        8.4        7.3      0.146  0.148741  0.241413  0.816390  1.726984     70.423424
    118   1      2   4   1     4  0.434952      27.966       28.8       29.1      0.364  0.249408  0.285920  0.723345  1.710745     63.259735
    119   1     -1   1   6     4  0.177658      27.969        0.1        0.1      0.002  0.023985  0.174211  0.985490  1.710156     58.849373
    120   1     -4   0   2     2  0.864684      28.042       46.4       46.7      0.427  0.713141  0.270110  0.383545  1.706400     21.741692

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    121   1      3   2   2     4  0.752226      28.116        1.3        1.3      0.011  0.584853  0.290507  0.462787  1.701963     51.034245
    122   1      0   0   6     2  0.239720      28.304       20.7       21.8      0.165  0.056343  0.225858  0.956410  1.690504     28.546503
    123   1     -3   1   5     4  0.363592      28.305       40.6       43.2      0.315  0.249984  0.187085  0.591689  1.690622     48.865517
    124   1      2   3   3     4  0.494780      28.334       92.6       98.4      0.627  0.326305  0.272932  0.626988  1.689002     60.267796
    125   1     -2   0   6     2  0.206407      28.359       57.6       62.8      0.453  0.059027  0.188720  0.935025  1.687323     26.323385
    126   1     -3   3   3     4  0.464931      28.402       19.0       20.5      0.124  0.329372  0.225980  0.563991  1.685039     51.482971
    127   1     -1   3   5     4  0.182186      28.529      108.5      123.5      0.836  0.024321  0.178728  0.985803  1.677331     65.782845
    128   1     -4   1   2     4  0.848968      28.625        4.0        4.1      0.026  0.699841  0.265747  0.384252  1.672369     42.302029
    129   1     -4   1   1     4  0.919569      28.656        2.0        2.0      0.012  0.763021  0.279785  0.374580  1.670579     42.228111
    130   1      1   4   3     4  0.306859      28.662        4.4        4.5      0.039  0.117995  0.259166  0.880300  1.669908     69.965454
    131   1     -2   4   3     4  0.280299      28.702        6.6        6.6      0.067  0.120056  0.226237  0.850141  1.667607     60.504311
    132   1      1   2   5     4  0.334118      28.706        3.2        3.2      0.031  0.173350  0.239922  0.776017  1.667457     59.532749
    133   1      0   5   1     4  0.278351      28.825        3.5        3.4      0.038  0.024452  0.275969  0.993612  1.660464     92.093491
    134   1      2   2   4     4  0.528302      28.842        0.1        0.1      0.001  0.364559  0.270041  0.588413  1.659880     54.675251
    135   1      0   1   6     4  0.227706      28.881       29.9       27.8      0.354  0.055628  0.213480  0.952862  1.657398     56.131989
    136   1      3   3   1     4  0.689549      28.894        6.0        5.8      0.047  0.515625  0.296702  0.508287  1.656999     50.031319
    137   1      4   0   0     2  0.987531      28.904       35.5       35.4      0.240  0.823207  0.294282  0.367639  1.656565     20.707333
    138   1     -2   1   6     4  0.178722      28.935       14.5       12.7      0.193  0.058253  0.158797  0.914992  1.654399     51.581814
    139   1      0   3   5     4  0.220899      29.124       38.6       35.9      0.458  0.042299  0.212402  0.971118  1.643834     64.914536
    140   1      3   1   3     4  0.788933      29.286       49.7       50.3      0.392  0.620382  0.294048  0.448606  1.635370     45.937149
    141   1     -1   4   4     4  0.217494      29.292        0.1        0.1      0.002  0.025360  0.214312  0.989068  1.634581     66.566719
    142   1      1   5   0     4  0.304513      29.353       17.7       18.3      0.193  0.056384  0.293552  0.972987  1.631363     67.461227
    143   1     -4   1   3     4  0.766457      29.378       34.7       35.8      0.281  0.623747  0.252851  0.402706  1.630338     40.564224
    144   1     -1   5   1     4  0.280842      29.441       11.4       12.5      0.128  0.043106  0.273850  0.981357  1.626526     67.624329
    145   1      4   1   0     4  0.976677      29.471       13.9       14.3      0.100  0.808770  0.299816  0.377586  1.625377     40.358742
    146   1      0   4   4     4  0.238136      29.577       20.2       23.7      0.215  0.032966  0.233286  0.984765  1.619185     68.220520
    147   1     -1   2   6     4  0.175360      29.689       74.9       81.5      0.709  0.024844  0.171625  0.984061  1.613155     55.204918
    148   1      2   4   2     4  0.456504      29.755        7.1        7.4      0.061  0.272658  0.287260  0.698334  1.609951     56.681824
    149   1     -2   3   5     4  0.201405      29.774       81.6       79.4      0.796  0.073855  0.172948  0.891535  1.608819     54.452007
    150   1      0   5   2     4  0.271915      29.988        0.7        0.7      0.010  0.025563  0.269272  0.992744  1.597488     93.250259
    151   1     -3   2   5     4  0.351002      30.007        0.1        0.1      0.001  0.237227  0.186085  0.606649  1.596729     45.343792
    152   1      1   5   1     4  0.306477      30.033       16.5       16.8      0.242  0.071803  0.288867  0.956691  1.595257     67.463318
    153   1     -3   3   4     4  0.402309      30.224        0.4        0.4      0.005  0.272200  0.212891  0.605713  1.585530     46.281021
    154   1     -1   5   2     4  0.268023      30.293       38.6       33.7      0.510  0.033553  0.263528  0.987465  1.581799     66.775490
    155   1     -4   2   2     4  0.816241      30.310       13.6       12.4      0.133  0.664381  0.269085  0.402453  1.581324     39.068798
    156   1     -4   0   4     2  0.694297      30.321        0.7        0.6      0.007  0.550793  0.251347  0.437262  1.580711     19.131668
    157   1     -4   2   1     4  0.884204      30.340       15.0       13.7      0.140  0.724429  0.283941  0.393141  1.579811     39.007301
    158   1      0   2   6     4  0.227576      30.554       28.6       23.7      0.376  0.053788  0.214269  0.955915  1.568650     52.967697
    159   1     -2   2   6     4  0.156619      30.605        9.9        8.2      0.162  0.056250  0.135395  0.896111  1.566107     48.343899
    160   1     -2   4   4     4  0.251562      30.795       14.9       12.5      0.223  0.091159  0.216855  0.894171  1.556676     53.071911
    161   1     -4   1   4     4  0.680318      30.864        0.4        0.4      0.004  0.542060  0.242636  0.431540  1.553546     37.380875
    162   1      3   3   2     4  0.713243      30.921        0.7        0.7      0.007  0.536497  0.302296  0.501713  1.550774     44.440659
    163   1      3   2   3     4  0.763162      30.938        0.9        0.9      0.009  0.590342  0.299279  0.469016  1.549935     42.842575
    164   1      1   0   6     2  0.368018      30.984        7.2        7.4      0.092  0.192014  0.263116  0.773352  1.547490     23.167229
    165   1     -3   4   1     4  0.557690      31.008       15.2       15.5      0.168  0.388802  0.279688  0.579081  1.546432     44.608341
    166   1      4   1   1     4  1.010472      31.012       39.1       39.8      0.340  0.836999  0.309795  0.377153  1.546407     37.084831
    167   1     -4   2   3     4  0.738619      31.026        0.7        0.7      0.007  0.593728  0.255291  0.419729  1.545650     37.615387
    168   1     -3   0   6     2  0.332501      31.085        6.0        6.6      0.081  0.197007  0.211124  0.703438  1.542619     20.301630
    169   1      4   2   0     4  0.944745      31.115       42.6       44.9      0.378  0.770042  0.309753  0.400500  1.541420     37.442444
    170   1      2   1   5     4  0.552365      31.193       52.5       57.5      0.552  0.382814  0.280108  0.584506  1.537487     44.319809
    171   1     -3   4   2     4  0.504199      31.262       18.6       20.8      0.200  0.342762  0.264648  0.601618  1.534163     44.047405
    172   1      1   5   2     4  0.312233      31.436       21.2       25.1      0.258  0.087941  0.286284  0.937019  1.525708     61.635410
    173   1      1   3   5     4  0.333420      31.462       20.0       24.0      0.253  0.160020  0.252795  0.809843  1.524536     52.479511
    174   1      3   4   0     4  0.617283      31.489       17.8       21.0      0.183  0.429024  0.311375  0.581913  1.523426     43.550636
    175   1      1   1   6     4  0.359991      31.517        2.8        3.4      0.036  0.189182  0.255921  0.769893  1.521974     45.630554
    176   1      2   3   4     4  0.509631      31.588        4.7        5.7      0.054  0.335963  0.281300  0.627314  1.518739     48.114677
    177   1      1   4   4     4  0.321554      31.607        4.3        5.4      0.059  0.132730  0.263949  0.861262  1.517723     55.899063
    178   1     -3   1   6     4  0.314447      31.616        0.1        0.2      0.002  0.194116  0.190217  0.676334  1.517339     39.815575
    179   1     -2   5   1     4  0.359590      31.783        0.6        0.8      0.008  0.161106  0.283730  0.835365  1.509562     49.453232
    180   1      0   5   3     4  0.269002      31.840       29.7       35.9      0.381  0.028331  0.265761  0.991002  1.506779     66.228104

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    181   1     -1   5   3     4  0.259461      31.852       65.5       79.0      0.860  0.028617  0.256048  0.990173  1.506215     59.543194
    182   1      2   5   0     4  0.403839      31.977        1.0        1.2      0.016  0.189504  0.310441  0.818608  1.500623     49.054897
    183   1      2   4   3     4  0.476097      32.174        2.5        3.0      0.047  0.291192  0.291331  0.682684  1.491749     48.642311
    184   1      3   0   4     2  0.801028      32.210        2.0        2.2      0.028  0.624170  0.307275  0.460067  1.490254     18.989040
    185   1     -3   4   3     4  0.449527      32.235        3.3        4.0      0.065  0.294074  0.251058  0.633442  1.489017     41.925819
    186   1     -2   5   2     4  0.327730      32.306        1.8        2.1      0.035  0.132525  0.271386  0.867083  1.485721     48.346039
    187   1     -1   4   5     4  0.219728      32.348        6.0        6.4      0.118  0.026216  0.216369  0.988575  1.483690     52.952030
    188   1     -1   3   6     4  0.196415      32.369       15.9       15.8      0.311  0.026185  0.192697  0.985841  1.482702     49.104019
    189   1     -4   2   4     4  0.658105      32.444        2.2        2.1      0.032  0.518426  0.243874  0.446338  1.479749     34.911434
    190   1      4   2   1     4  0.979785      32.585        1.4        1.3      0.015  0.800765  0.317792  0.396662  1.473577     34.657326
    191   1     -1   1   7     4  0.207386      32.586        0.6        0.4      0.010  0.026313  0.203818  0.987135  1.473138     42.460133
    192   1     -3   3   5     4  0.348114      32.664       47.1       32.3      0.716  0.220167  0.204042  0.659122  1.469918     40.150661
    193   1      3   4   1     4  0.649978      32.675       20.9       17.3      0.245  0.461704  0.314209  0.561402  1.469562     40.987839
    194   1      4   0   2     2  1.041094      32.681        3.3        3.1      0.034  0.862883  0.318341  0.376260  1.469417     16.829876
    195   1      3   1   4     4  0.791811      32.725        0.4        0.3      0.004  0.615439  0.306085  0.463171  1.467425     37.292339
    196   1      2   2   5     4  0.539260      32.759        2.8        2.2      0.033  0.366540  0.283127  0.601754  1.465852     41.918144
    197   1      2   5   1     4  0.424680      32.879        3.7        3.2      0.044  0.216059  0.309473  0.785067  1.460580     47.044338
    198   1      0   4   5     4  0.247108      32.881        0.1        0.1      0.002  0.040647  0.240062  0.978635  1.460355     52.650238
    199   1     -4   3   2     4  0.776416      32.945        1.0        0.9      0.010  0.616642  0.279988  0.435770  1.457873     34.546539
    200   1     -4   3   1     4  0.839917      32.973        0.5        0.5      0.005  0.672451  0.294535  0.425140  1.456686     34.499889
    201   1     -4   1   5     4  0.598639      32.994       26.7       24.3      0.281  0.461945  0.236459  0.471973  1.455729     33.333427
    202   1      1   2   6     4  0.354831      33.069       42.9       42.3      0.491  0.181504  0.257542  0.782604  1.452390     43.380714
    203   1     -2   1   7     4  0.194484      33.163        5.4        5.3      0.072  0.042251  0.184872  0.962809  1.448280     39.070534
    204   1     -3   2   6     4  0.302758      33.164       30.5       30.4      0.375  0.186275  0.183914  0.678643  1.448360     37.511150
    205   1      0   3   6     4  0.239999      33.171        0.9        0.9      0.011  0.051503  0.228423  0.963715  1.447923     47.503536
    206   1      4   1   2     4  1.030798      33.189        1.0        1.0      0.008  0.851158  0.320361  0.381793  1.447519     32.995113
    207   1     -2   3   6     4  0.190868      33.219        0.3        0.3      0.004  0.053737  0.175019  0.937071  1.445923     43.186161
    208   1     -2   4   5     4  0.233481      33.464        0.4        0.5      0.006  0.068086  0.212674  0.932375  1.435640     44.836014
    209   1      1   5   3     4  0.321843      33.482       55.4       59.4      0.631  0.103879  0.286664  0.916691  1.434919     52.273518
    210   1     -2   5   3     4  0.300235      33.517       16.2       17.5      0.195  0.105687  0.261160  0.900343  1.433458     45.528175
    211   1      3   3   3     4  0.730805      33.529       60.0       63.9      0.577  0.549585  0.309919  0.501963  1.433167     38.208496
    212   1     -4   3   3     4  0.706018      33.611       32.2       34.8      0.334  0.552959  0.266539  0.453679  1.429777     33.436321
    213   1      0   1   7     4  0.255767      33.648        0.2        0.3      0.003  0.065074  0.238435  0.948810  1.427992     40.225872
    214   1      4   3   0     4  0.901893      33.693        5.8        6.2      0.055  0.717377  0.323568  0.433797  1.426427     33.303188
    215   1     -3   4   4     4  0.398048      33.870        0.0        0.0      0.000  0.246279  0.240108  0.674775  1.419018     38.500248
    216   1     -1   5   4     4  0.255753      34.031       49.1       54.8      0.707  0.027516  0.252545  0.990629  1.412319     50.165199
    217   1     -1   2   7     4  0.203213      34.094        0.2        0.2      0.004  0.027065  0.199373  0.985867  1.409769     40.492325
    218   1      3   2   4     4  0.771456      34.228       21.1       21.6      0.218  0.591564  0.310311  0.479499  1.404759     35.274609
    219   1      0   6   0     2  0.316700      34.272       10.2       10.4      0.132  0.027136  0.314113  0.993903  1.402643     26.978302
    220   1      0   5   4     4  0.270654      34.281       36.6       37.4      0.512  0.033155  0.266301  0.987979  1.402352     51.583920
    221   1      2   5   2     4  0.445514      34.437        0.4        0.4      0.005  0.239829  0.310513  0.757919  1.396340     43.331982
    222   1     -4   2   5     4  0.581382      34.486        0.0        0.0      0.000  0.444368  0.236007  0.483329  1.394488     31.399570
    223   1      3   4   2     4  0.676905      34.501       10.0        9.6      0.108  0.486896  0.318775  0.549085  1.393939     37.245564
    224   1      0   6   1     4  0.309707      34.609       40.9       38.2      0.557  0.027330  0.307034  0.993558  1.389421     59.419086
    225   1     -2   2   7     4  0.178355      34.649        0.1        0.1      0.002  0.041774  0.168113  0.956717  1.387936     37.188301
    226   1      4   2   2     4  1.003254      34.674        9.0        8.8      0.076  0.819017  0.326888  0.398275  1.387267     31.102434

 --------------------------------------------------------------------------------------------------------------
 Pattern#  1 Phase No.:   2 Phase name: Margaritasita                 
 --------------------------------------------------------------------------------------------------------------

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

      1   1      1   0   0     2  0.027818       6.605       24.0       25.6      0.482  0.015000  0.019361  0.757069  7.169124    164.621124
      2   1      0   1   1     4  0.030428       7.305      104.7       98.2      0.647  0.015000  0.022671  0.798849  6.461271   8328.173828
      3   1      1   1   0     4  0.033543       8.678        1.8        1.3      0.269  0.015000  0.026493  0.836007  5.450665    206.588928
      4   1     -1   1   1     4  0.034341       9.015        0.3        0.6      0.041  0.015000  0.027453  0.843874  5.246641    419.663361
      5   1      0   0   2     2  0.034345       9.344       57.5       62.6      0.579  0.015000  0.027459  0.843918  5.063468    324.175049
      6   1     -1   0   2     2  0.035871       9.965        0.4        0.4      0.029  0.015000  0.029276  0.857455  4.751373    526.101379
      7   1      1   1   1     4  0.038495      10.633        6.8        9.7      0.362  0.015317  0.032088  0.871482  4.450290    143.808533
      8   1      0   1   2     4  0.039295      10.912        9.5       12.5      0.202  0.015456  0.032904  0.874524  4.335310    535.054443
      9   1      0   2   0     2  0.040999      11.283        2.9        2.3      0.035  0.015642  0.034727  0.882241  4.195560     68.719536
     10   1     -1   1   2     4  0.040811      11.449       29.2       31.1      0.518  0.015725  0.034442  0.879791  4.134560   1105.266724
     11   1      0   2   1     4  0.043625      12.213        6.8        9.5      0.244  0.016106  0.037377  0.889995  3.876077    183.142685
     12   1      1   0   2     2  0.043992      12.773        0.0        0.0      0.002  0.016386  0.037578  0.887954  3.710719     60.993549
     13   1      1   2   0     4  0.046087      13.085       20.9       20.0      0.229  0.016542  0.039849  0.896237  3.621049     96.467377
     14   1      2   0   0     2  0.045321      13.236        6.7        7.2      0.050  0.016618  0.038918  0.891546  3.584562     40.584946
     15   1     -1   2   1     4  0.046739      13.312        0.3        0.3      0.002  0.016656  0.040504  0.897776  3.559312    135.492737
     16   1      1   1   2     4  0.048064      13.965        6.2        6.3      0.120  0.016983  0.041762  0.899569  3.393694    106.016273
     17   1     -2   1   1     4  0.048254      14.042        1.7        2.0      0.032  0.017021  0.041948  0.899917  3.378391    102.715897
     18   1     -2   0   2     2  0.047918      14.116        2.5        2.8      0.038  0.017058  0.041539  0.897999  3.361441     91.597244
     19   1      2   1   0     4  0.049279      14.391        5.7        5.7      0.055  0.017196  0.042978  0.902134  3.296385     70.592529
     20   1      1   2   1     4  0.050055      14.462        1.6        1.6      0.017  0.017231  0.043826  0.904838  3.277383     84.319786
     21   1      0   2   2     4  0.050664      14.670        9.8       10.7      0.069  0.017335  0.044436  0.906029  3.230635   2046.616211
     22   1     -1   1   3     4  0.051113      15.008      152.1      144.8      0.828  0.017504  0.044819  0.905859  3.159589   1228.170410
     23   1     -1   2   2     4  0.051833      15.075       32.9       33.5      0.177  0.017538  0.045604  0.908178  3.144948    225.969391
     24   1      0   1   3     4  0.051507      15.140       38.0       36.9      0.132  0.017570  0.045214  0.906616  3.131731    285.047760
     25   1     -2   1   2     4  0.051673      15.206        7.0        7.0      0.028  0.017603  0.045377  0.906877  3.120379    165.492554
     26   1      2   1   1     4  0.054496      16.162        0.5        0.5      0.029  0.018081  0.048200  0.911817  2.936807     53.320045
     27   1      1   2   2     4  0.057688      17.074        6.0        3.7      0.187  0.018537  0.051439  0.917452  2.779558     76.514809
     28   1     -2   2   1     4  0.057846      17.137        0.8        0.7      0.027  0.018569  0.051593  0.917626  2.771132     67.691414
     29   1      2   2   0     4  0.058704      17.426        3.5        3.1      0.064  0.018713  0.052446  0.918802  2.725332     50.419514
     30   1     -2   1   3     4  0.058765      17.598       33.4       37.2      0.340  0.018799  0.052456  0.918206  2.698827    267.325684
     31   1      0   3   1     4  0.059715      17.608        2.8        3.1      0.029  0.018804  0.053504  0.920819  2.696093     66.751907
     32   1      1   1   3     4  0.059791      17.937        5.1        4.4      0.119  0.018969  0.053478  0.919596  2.647545     77.935555
     33   1     -1   2   3     4  0.060253      17.941        1.1        0.9      0.025  0.018970  0.053988  0.920845  2.646491    341.177094
     34   1      0   2   3     4  0.060588      18.052        8.6        8.0      0.147  0.019026  0.054322  0.921270  2.630055    204.045700
     35   1      2   0   2     2  0.059828      18.105        0.9        0.9      0.015  0.019053  0.053463  0.918964  2.624690     22.800991
     36   1     -2   2   2     4  0.060730      18.108        4.6        4.5      0.071  0.019054  0.054460  0.921412  2.623321    102.228516
     37   1     -1   0   4     2  0.060201      18.225        0.6        0.7      0.008  0.019113  0.053836  0.919476  2.606945    181.480896
     38   1      1   3   0     4  0.061532      18.229        0.1        0.1      0.001  0.019114  0.055304  0.923004  2.605742     50.432297
     39   1     -1   3   1     4  0.062021      18.394        5.7        5.8      0.077  0.019197  0.055790  0.923576  2.582450     60.284817
     40   1      0   0   4     2  0.061851      18.771        3.1        4.0      0.086  0.019386  0.055478  0.921580  2.531734     78.818626
     41   1      2   2   1     4  0.063156      18.922        0.1        0.1      0.003  0.019461  0.056868  0.924275  2.511395     41.012089
     42   1      2   1   2     4  0.062882      18.973        1.0        1.5      0.039  0.019486  0.056550  0.923389  2.505004     42.298553
     43   1     -1   1   4     4  0.063239      19.087        5.5        8.7      0.189  0.019544  0.056905  0.923814  2.489564    588.299316
     44   1      1   3   1     4  0.064563      19.249        0.0        0.0      0.000  0.019625  0.058309  0.926370  2.468489     48.123753
     45   1      0   3   2     4  0.065039      19.407        1.4        0.8      0.020  0.019703  0.058781  0.926872  2.448329    121.701813
     46   1      0   1   4     4  0.064815      19.610        0.0        0.0      0.001  0.019805  0.058469  0.925569  2.423814    163.431458
     47   1     -3   0   2     2  0.064661      19.712        2.7        3.1      0.116  0.019856  0.058267  0.924807  2.413883     30.212934
     48   1     -1   3   2     4  0.065960      19.718        0.7        0.8      0.030  0.019859  0.059691  0.927796  2.410396     80.655251
     49   1      3   0   0     2  0.065272      19.913        4.8        5.6      0.229  0.019956  0.058874  0.925479  2.389708     17.626270
     50   1     -2   0   4     2  0.065630      20.022        0.3        0.4      0.024  0.020011  0.059233  0.925898  2.375687    127.437569
     51   1     -3   1   1     4  0.066142      20.067        0.0        0.1      0.005  0.020033  0.059781  0.926904  2.371451     42.343758
     52   1     -2   2   3     4  0.066894      20.168        0.1        0.2      0.013  0.020084  0.060572  0.928208  2.357674    168.260712
     53   1      1   2   3     4  0.067802      20.466        0.3        0.7      0.042  0.020233  0.061473  0.929101  2.323254     62.845264
     54   1     -3   1   2     4  0.067508      20.514        1.4        2.7      0.167  0.020257  0.061135  0.928291  2.319803     56.479286
     55   1      3   1   0     4  0.068095      20.707        0.1        0.1      0.006  0.020354  0.061718  0.928864  2.298322     32.999744
     56   1     -2   1   4     4  0.068439      20.812       29.0       26.5      0.849  0.020406  0.062061  0.929223  2.285840    348.272186
     57   1      1   3   2     4  0.070694      21.298        0.1        0.1      0.008  0.020649  0.064373  0.932150  2.233580     51.202229
     58   1     -2   3   1     4  0.070824      21.349        0.3        0.3      0.018  0.020674  0.064499  0.932233  2.229201     41.513378
     59   1      2   2   2     4  0.070563      21.384        0.3        0.3      0.014  0.020692  0.064204  0.931599  2.225145     34.683376
     60   1     -1   2   4     4  0.070883      21.486        0.2        0.1      0.006  0.020743  0.064522  0.931886  2.214302    355.143951

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

     61   1      1   0   4     2  0.070109      21.487        2.1        1.3      0.059  0.020744  0.063675  0.930331  2.215125     30.247892
     62   1      2   3   0     4  0.071534      21.583        0.5        0.3      0.011  0.020791  0.065201  0.932831  2.205150     33.811390
     63   1      0   2   4     4  0.072304      21.954        7.3        6.0      0.095  0.020977  0.065927  0.933081  2.167655    128.797852
     64   1     -3   1   3     4  0.072020      21.995        3.2        3.0      0.033  0.020998  0.065604  0.932404  2.165081     76.662910
     65   1     -1   3   3     4  0.072826      22.004       17.2       16.6      0.167  0.021002  0.066480  0.933899  2.162755    110.386497
     66   1      0   3   3     4  0.073108      22.096       61.7       75.0      0.510  0.021048  0.066758  0.934125  2.153757    884.212402
     67   1     -2   3   2     4  0.073226      22.142        0.7        0.7      0.007  0.021071  0.066873  0.934197  2.150054     55.312729
     68   1      1   1   4     4  0.072758      22.228        0.7        0.5      0.012  0.021114  0.066337  0.933047  2.141755     57.931412
     69   1      3   1   1     4  0.073125      22.356        2.2        1.7      0.057  0.021178  0.066697  0.933320  2.130508     26.717327
     70   1     -3   2   1     4  0.073507      22.365        1.5        1.1      0.038  0.021183  0.067111  0.934000  2.129959     34.528275
     71   1      2   1   3     4  0.073432      22.451        1.1        0.6      0.030  0.021226  0.067003  0.933587  2.121044     34.196907
     72   1      0   4   0     2  0.075281      22.701        1.0        1.2      0.022  0.021351  0.068937  0.936120  2.097780     16.500465
     73   1     -3   2   2     4  0.074749      22.769        0.7        0.6      0.017  0.021385  0.068339  0.934973  2.092301     45.497410
     74   1      2   3   1     4  0.075278      22.818        2.3        1.9      0.064  0.021409  0.068899  0.935758  2.087128     29.458170
     75   1      3   2   0     4  0.075285      22.945        1.3        1.3      0.038  0.021472  0.068868  0.935379  2.076499     27.602554
     76   1     -2   2   4     4  0.075600      23.040        0.3        0.3      0.007  0.021520  0.069181  0.935637  2.067280    265.076416
     77   1      0   4   1     4  0.076760      23.187        0.0        0.0      0.000  0.021593  0.070396  0.937175  2.054170     34.889347
     78   1     -1   1   5     4  0.076467      23.439       19.5       25.9      0.222  0.021719  0.070004  0.935925  2.032706    280.165588
     79   1     -3   0   4     2  0.076745      23.652        2.5        2.7      0.040  0.021826  0.070241  0.935756  2.015633     48.925636
     80   1      1   4   0     4  0.078209      23.667        1.3        1.4      0.020  0.021834  0.071824  0.938149  2.013356     29.753468
     81   1     -1   4   1     4  0.078603      23.796        3.3        4.1      0.049  0.021898  0.072212  0.938411  2.002553     33.120049
     82   1     -2   3   3     4  0.078487      23.870        0.5        0.6      0.006  0.021935  0.072065  0.938011  1.996361     78.615929
     83   1     -3   2   3     4  0.078887      24.119        0.4        0.4      0.004  0.022059  0.072425  0.937939  1.976667     62.987938
     84   1      1   3   3     4  0.079275      24.125        2.1        2.1      0.021  0.022062  0.072844  0.938542  1.975334     50.767292
     85   1      3   0   2     2  0.078308      24.157        1.2        1.3      0.011  0.022079  0.071786  0.936884  1.974086     11.613275
     86   1      0   1   5     4  0.078846      24.210       10.2       11.9      0.089  0.022105  0.072353  0.937609  1.968846    102.502068
     87   1     -3   1   4     4  0.079195      24.331        0.1        0.1      0.001  0.022165  0.072696  0.937826  1.959882    101.262291
     88   1      1   2   4     4  0.079569      24.333        0.1        0.1      0.001  0.022166  0.073101  0.938416  1.958868     49.908047
     89   1      3   2   1     4  0.079907      24.450        0.3        0.3      0.002  0.022225  0.073432  0.938616  1.950253     22.983089
     90   1      1   4   1     4  0.080666      24.471        3.3        3.8      0.026  0.022236  0.074246  0.939732  1.947992     29.124245
     91   1      2   2   3     4  0.080192      24.538        0.1        0.1      0.001  0.022269  0.073714  0.938816  1.942985     29.481590
     92   1     -2   1   5     4  0.079871      24.545       42.0       55.0      0.324  0.022273  0.073365  0.938291  1.942650    316.994843
     93   1      0   4   2     4  0.081056      24.597        5.0        6.5      0.042  0.022298  0.074631  0.939977  1.938039     43.677452
     94   1      3   1   2     4  0.080717      24.823        1.0        1.0      0.013  0.022411  0.074199  0.938833  1.921624     22.210852
     95   1     -1   4   2     4  0.081813      24.846        2.8        2.7      0.036  0.022423  0.075376  0.940433  1.919060     39.873264
     96   1      2   3   2     4  0.081688      24.915        0.9        0.7      0.009  0.022457  0.075222  0.940060  1.913967     26.560162
     97   1     -1   3   4     4  0.081970      25.003        5.4        4.2      0.062  0.022502  0.075500  0.940239  1.907053    130.566864
     98   1      0   3   4     4  0.083223      25.410        0.6        0.4      0.011  0.022705  0.076736  0.940989  1.877011    129.695938
     99   1     -1   2   5     4  0.083010      25.449       10.5        5.5      0.184  0.022724  0.076495  0.940575  1.874399    261.239624
    100   1      2   0   4     2  0.083193      25.725        0.1        0.0      0.003  0.022862  0.076612  0.940106  1.855359     14.485336
    101   1     -3   3   1     4  0.084288      25.768        0.8        0.4      0.028  0.022884  0.077781  0.941570  1.852376     25.928318
    102   1     -4   0   2     2  0.083639      25.881        0.1        0.1      0.005  0.022941  0.077049  0.940342  1.845370     14.297951
    103   1     -3   3   2     4  0.085393      26.123        0.3        0.4      0.007  0.023062  0.078871  0.942199  1.827445     32.761257
    104   1      1   4   2     4  0.085766      26.132        0.8        1.1      0.019  0.023066  0.079270  0.942688  1.826161     31.625185
    105   1      0   2   5     4  0.085231      26.165        0.2        0.3      0.005  0.023082  0.078684  0.941867  1.823975     92.049179
    106   1     -2   4   1     4  0.085876      26.174        0.4        0.7      0.010  0.023087  0.079376  0.942731  1.823765     26.321104
    107   1     -3   2   4     4  0.085558      26.277        1.1        2.4      0.031  0.023138  0.079004  0.942034  1.816841     89.320061
    108   1      3   3   0     4  0.085872      26.277        0.2        0.4      0.005  0.023139  0.079342  0.942464  1.816888     21.541294
    109   1      2   1   4     4  0.085483      26.353        0.7        1.0      0.018  0.023176  0.078902  0.941735  1.811604     27.878349
    110   1     -2   3   4     4  0.086153      26.361        0.1        0.2      0.003  0.023181  0.079621  0.942634  1.810703    112.729767
    111   1      2   4   0     4  0.086477      26.368        1.2        1.8      0.033  0.023184  0.079968  0.943056  1.810525     22.852539
    112   1     -4   1   1     4  0.085794      26.469        0.1        0.1      0.002  0.023234  0.079204  0.941870  1.805011     22.287672
    113   1     -2   2   5     4  0.086191      26.476        0.9        1.2      0.026  0.023238  0.079630  0.942396  1.803088    326.376984
    114   1     -4   1   2     4  0.085919      26.506        0.0        0.0      0.001  0.023253  0.079329  0.941948  1.802301     27.409187
    115   1      4   0   0     2  0.086079      26.659        0.1        0.1      0.003  0.023329  0.079457  0.941780  1.792281      9.604006
    116   1      1   1   5     4  0.086595      26.708        4.3        4.4      0.079  0.023354  0.079999  0.942362  1.787876     43.816048
    117   1     -1   4   3     4  0.087576      26.718        1.5        1.5      0.026  0.023359  0.081052  0.943646  1.786839     51.273434
    118   1      3   2   2     4  0.086985      26.735        0.0        0.0      0.000  0.023368  0.080411  0.942818  1.786238     19.614538
    119   1      0   4   3     4  0.087817      26.794        4.7        4.6      0.068  0.023397  0.081289  0.943772  1.781754     99.658852
    120   1     -2   4   2     4  0.087918      26.833        1.8        1.9      0.025  0.023416  0.081387  0.943811  1.779656     32.038544

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    121   1      4   1   0     4  0.088306      27.267        0.1        0.1      0.002  0.023633  0.081683  0.943256  1.752745     18.473457
    122   1     -3   1   5     4  0.088483      27.316        4.6        4.2      0.070  0.023658  0.081860  0.943367  1.749143    122.644325
    123   1     -3   3   3     4  0.089106      27.317        4.2        3.8      0.063  0.023659  0.082529  0.944168  1.748881     43.544113
    124   1     -1   0   6     2  0.088331      27.364       10.6       10.1      0.167  0.023682  0.081683  0.943051  1.746089     63.607277
    125   1     -4   1   3     4  0.088676      27.385        2.3        2.2      0.039  0.023692  0.082047  0.943451  1.745331     34.110855
    126   1      2   4   1     4  0.089679      27.400        0.6        0.6      0.011  0.023700  0.083121  0.944697  1.743474     20.876799
    127   1      1   3   4     4  0.089722      27.508        0.1        0.0      0.002  0.023754  0.083137  0.944494  1.736517     41.888546
    128   1      3   3   1     4  0.090028      27.613        0.0        0.0      0.000  0.023806  0.083437  0.944629  1.730507     18.572769
    129   1      2   3   3     4  0.090286      27.691        5.1        3.9      0.158  0.023845  0.083692  0.944767  1.725423     23.918211
    130   1      3   1   3     4  0.090332      27.905        2.0        2.2      0.056  0.023953  0.083681  0.944318  1.712946     18.741211
    131   1     -1   1   6     4  0.090513      27.958        0.3        0.3      0.008  0.023979  0.083861  0.944419  1.709471    154.648895
    132   1     -2   0   6     2  0.090435      28.034        8.2        8.5      0.174  0.024017  0.083756  0.944143  1.705304     79.847229
    133   1      2   2   4     4  0.091477      28.169        0.5        0.5      0.008  0.024084  0.084838  0.945118  1.696847     24.933386
    134   1     -4   2   1     4  0.091771      28.278        0.0        0.0      0.000  0.024139  0.085123  0.945225  1.691426     19.739262
    135   1     -2   4   3     4  0.092461      28.292        0.3        0.3      0.004  0.024146  0.085859  0.946020  1.689515     40.760719
    136   1     -4   2   2     4  0.091890      28.313        3.9        4.0      0.045  0.024156  0.085241  0.945288  1.689196     24.144194
    137   1      0   0   6     2  0.091370      28.328        0.0        0.0      0.000  0.024164  0.084679  0.944616  1.687823     33.471436
    138   1     -4   0   4     2  0.091760      28.461        0.3        0.3      0.003  0.024231  0.085060  0.944785  1.680720     21.517658
    139   1      1   2   5     4  0.092530      28.503        1.2        1.5      0.012  0.024251  0.085875  0.945623  1.677302     39.599617
    140   1     -1   3   5     4  0.092848      28.508       26.5       31.4      0.259  0.024254  0.086215  0.945989  1.676855    128.899475
    141   1      1   4   3     4  0.093150      28.510        0.5        0.6      0.005  0.024255  0.086538  0.946341  1.676713     37.711277
    142   1     -2   1   6     4  0.092576      28.615       13.5       14.9      0.175  0.024308  0.085893  0.945422  1.671143    225.408630
    143   1      4   1   1     4  0.093286      28.848        1.2        1.2      0.023  0.024424  0.086591  0.945738  1.658422     15.607347
    144   1      0   5   1     4  0.094603      28.884        0.2        0.2      0.004  0.024442  0.087991  0.947185  1.655644     21.214600
    145   1      0   1   6     4  0.093494      28.904        1.1        1.0      0.019  0.024452  0.086798  0.945858  1.654681     69.031250
    146   1      4   2   0     4  0.094154      29.030        3.8        3.0      0.068  0.024515  0.087471  0.946347  1.648192     16.543541
    147   1     -4   1   4     4  0.093876      29.035        0.8        0.6      0.014  0.024517  0.087172  0.946012  1.647988     42.307278
    148   1     -3   2   5     4  0.094322      29.077        0.4        0.3      0.007  0.024538  0.087638  0.946438  1.645196    122.657829
    149   1     -4   2   3     4  0.094505      29.141        0.8        0.8      0.015  0.024571  0.087817  0.946506  1.642023     30.246233
    150   1      0   3   5     4  0.094879      29.155        2.5        2.4      0.046  0.024577  0.088214  0.946905  1.640462     70.627281
    151   1      2   4   2     4  0.095270      29.189        0.4        0.3      0.007  0.024595  0.088622  0.947271  1.638691     19.746195
    152   1     -3   3   4     4  0.095179      29.256        1.9        1.7      0.036  0.024628  0.088507  0.947023  1.635266     60.114407
    153   1     -1   4   4     4  0.095518      29.266        0.9        0.9      0.018  0.024633  0.088867  0.947383  1.634346     65.697144
    154   1      1   5   0     4  0.095824      29.277        0.2        0.1      0.003  0.024639  0.089192  0.947701  1.634049     19.138025
    155   1     -1   5   1     4  0.096158      29.383        0.0        0.1      0.001  0.024691  0.089520  0.947842  1.628258     20.541609
    156   1     -2   3   5     4  0.095761      29.437        3.9        4.4      0.078  0.024719  0.089081  0.947284  1.625216    149.291077
    157   1      0   4   4     4  0.096627      29.618        0.1        0.1      0.001  0.024809  0.089958  0.947854  1.615318    478.399872
    158   1      3   2   3     4  0.096080      29.633        0.1        0.1      0.001  0.024817  0.089369  0.947216  1.614969     16.931068
    159   1      3   3   2     4  0.096491      29.672        0.0        0.0      0.000  0.024836  0.089798  0.947589  1.612845     16.367071
    160   1     -1   2   6     4  0.096253      29.684        4.1        4.6      0.049  0.024842  0.089540  0.947300  1.612055    167.842468
    161   1     -3   4   1     4  0.097572      29.930        0.0        0.0      0.000  0.024965  0.090885  0.948220  1.599536     18.893513
    162   1      1   5   1     4  0.097914      29.941        0.7        0.8      0.018  0.024970  0.091247  0.948564  1.598520     18.894144
    163   1      0   5   2     4  0.098247      30.045        0.1        0.1      0.004  0.025023  0.091575  0.948701  1.593007     23.946875
    164   1     -3   0   6     2  0.097415      30.238        0.6        0.5      0.014  0.025119  0.090634  0.947398  1.583791     53.798985
    165   1     -3   4   2     4  0.098557      30.240        1.7        1.5      0.039  0.025120  0.091854  0.948625  1.583402     22.733126
    166   1     -1   5   2     4  0.098896      30.253        0.4        0.4      0.009  0.025126  0.092213  0.948956  1.582416     23.291105
    167   1     -2   2   6     4  0.098221      30.306        9.6        7.8      0.196  0.025153  0.091477  0.948128  1.579795    286.242401
    168   1      3   4   0     4  0.098984      30.375        1.1        0.8      0.023  0.025187  0.092274  0.948796  1.576520     16.319603
    169   1     -2   4   4     4  0.099235      30.448        0.3        0.2      0.006  0.025224  0.092523  0.948908  1.572474     52.632153
    170   1      4   2   1     4  0.098899      30.528        0.0        0.0      0.001  0.025264  0.092143  0.948390  1.569034     14.157916
    171   1      2   1   5     4  0.098673      30.539        1.1        0.9      0.021  0.025269  0.091898  0.948125  1.568209     22.861414
    172   1      4   0   2     2  0.098441      30.563        0.0        0.0      0.000  0.025282  0.091643  0.947826  1.567545      6.893325
    173   1      0   2   6     4  0.099098      30.581        9.0        7.6      0.170  0.025290  0.092341  0.948490  1.565866     66.354279
    174   1     -4   2   4     4  0.099463      30.705        1.3        0.9      0.030  0.025353  0.092698  0.948618  1.560189     38.504585
    175   1     -3   1   6     4  0.099436      30.781        0.3        0.2      0.008  0.025390  0.092649  0.948434  1.556312    129.729202
    176   1      1   0   6     2  0.099175      30.785        1.7        1.2      0.039  0.025393  0.092369  0.948148  1.556090     17.126305
    177   1      3   0   4     2  0.099558      30.909        0.1        0.1      0.002  0.025454  0.092745  0.948299  1.550228      8.199306
    178   1      2   3   4     4  0.100645      30.981        0.8        0.9      0.019  0.025490  0.093887  0.949281  1.546130     21.139948
    179   1     -4   3   1     4  0.100918      31.081        0.0        0.0      0.001  0.025540  0.094151  0.949359  1.542025     16.435310
    180   1      4   1   2     4  0.100446      31.101        0.0        0.0      0.000  0.025551  0.093642  0.948832  1.540889     13.383916

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    181   1     -4   3   2     4  0.101029      31.113        0.0        0.0      0.000  0.025556  0.094261  0.949407  1.540335     19.775787
    182   1      1   3   5     4  0.101624      31.287        0.1        0.1      0.002  0.025644  0.094850  0.949660  1.531300     33.688625
    183   1     -3   4   3     4  0.101886      31.289        0.1        0.1      0.002  0.025645  0.095129  0.949918  1.531472     28.455515
    184   1      1   1   6     4  0.101170      31.320        0.5        0.6      0.011  0.025660  0.094356  0.949133  1.530004     33.746006
    185   1      1   5   2     4  0.102314      31.334        0.0        0.1      0.001  0.025667  0.095573  0.950255  1.529110     20.069447
    186   1     -4   1   5     4  0.101226      31.345        3.0        3.5      0.059  0.025673  0.094410  0.949140  1.529195     51.191780
    187   1     -2   5   1     4  0.102409      31.369        0.8        1.0      0.016  0.025685  0.095666  0.950279  1.527703     17.567873
    188   1      3   1   4     4  0.101546      31.441        0.5        0.6      0.010  0.025721  0.094726  0.949273  1.524431     15.934776
    189   1      1   4   4     4  0.102442      31.458        0.1        0.1      0.002  0.025729  0.095677  0.950137  1.523150     38.799049
    190   1      2   5   0     4  0.102933      31.534        0.2        0.2      0.004  0.025767  0.096181  0.950472  1.519895     15.893203
    191   1      3   4   1     4  0.102718      31.551        0.1        0.1      0.002  0.025776  0.095947  0.950227  1.519089     14.539683
    192   1      2   4   3     4  0.102951      31.620        0.0        0.0      0.000  0.025810  0.096177  0.950320  1.515647     18.804735
    193   1      4   3   0     4  0.103137      31.773        0.0        0.0      0.000  0.025886  0.096336  0.950205  1.509054     14.027745
    194   1     -3   3   5     4  0.103294      31.815       13.1       16.4      0.226  0.025908  0.096492  0.950275  1.506753     83.424980
    195   1     -1   5   3     4  0.103895      31.832        0.2        0.3      0.004  0.025916  0.097128  0.950826  1.505801     28.007799
    196   1     -4   3   3     4  0.103465      31.875        1.3        1.5      0.023  0.025938  0.096658  0.950326  1.504315     24.496941
    197   1      0   5   3     4  0.104105      31.897        1.9        2.3      0.037  0.025948  0.097335  0.950902  1.502754     33.058399
    198   1     -2   5   2     4  0.104194      31.929        0.2        0.2      0.004  0.025965  0.097421  0.950925  1.501495     20.199179
    199   1      2   2   5     4  0.104062      32.138        0.0        0.0      0.001  0.026069  0.097226  0.950396  1.491989     21.000082
    200   1      3   3   3     4  0.104938      32.330        0.7        0.8      0.019  0.026165  0.098109  0.950869  1.483430     14.542316
    201   1     -1   4   5     4  0.105274      32.347        0.3        0.3      0.007  0.026173  0.098462  0.951154  1.482409     70.142105
    202   1     -5   0   2     2  0.104171      32.359        1.7        1.7      0.042  0.026179  0.097284  0.950075  1.483155      8.102798
    203   1     -3   2   6     4  0.104797      32.369        9.1        8.5      0.220  0.026185  0.097948  0.950658  1.481732    150.669159
    204   1     -1   3   6     4  0.105099      32.376        2.3        2.1      0.056  0.026188  0.098269  0.950933  1.481171    111.113037
    205   1      2   5   1     4  0.105743      32.415        0.0        0.0      0.001  0.026207  0.098944  0.951464  1.479574     14.949008
    206   1     -1   1   7     4  0.105283      32.602        0.0        0.0      0.000  0.026301  0.098405  0.950678  1.471421     95.753036
    207   1      4   2   2     4  0.105768      32.676        0.6        0.3      0.014  0.026338  0.098903  0.950997  1.468403     12.296445
    208   1     -5   1   2     4  0.106095      32.870        0.1        0.1      0.003  0.026435  0.099200  0.950936  1.460516     15.747487
    209   1      1   2   6     4  0.106465      32.885        0.6        0.4      0.012  0.026443  0.099590  0.951254  1.458974     31.528404
    210   1     -4   2   5     4  0.106519      32.909        0.5        0.4      0.010  0.026455  0.099642  0.951260  1.458273     49.007641
    211   1     -2   1   7     4  0.106308      32.921        3.0        2.6      0.063  0.026461  0.099414  0.951041  1.457610    148.813919
    212   1      0   4   5     4  0.107126      32.925        4.8        4.2      0.098  0.026462  0.100283  0.951789  1.457086     99.971741
    213   1     -2   3   6     4  0.106945      32.953        0.0        0.0      0.001  0.026476  0.100084  0.951572  1.456030    167.130844
    214   1      3   2   4     4  0.106828      33.001        0.5        0.6      0.011  0.026501  0.099947  0.951374  1.454140     14.668272
    215   1     -3   4   4     4  0.107400      33.016        0.0        0.0      0.000  0.026508  0.100551  0.951871  1.453441     36.758747
    216   1     -5   1   1     4  0.106810      33.095        0.1        0.1      0.001  0.026547  0.099903  0.951183  1.451017     13.389718
    217   1      4   3   1     4  0.107583      33.158        0.2        0.2      0.003  0.026579  0.100709  0.951775  1.447593     12.226132
    218   1     -2   4   5     4  0.107932      33.178        0.0        0.0      0.000  0.026589  0.101075  0.952055  1.446371     66.089973
    219   1     -2   5   3     4  0.108207      33.185        3.5        3.3      0.062  0.026592  0.101366  0.952290  1.446165     24.006998
    220   1      0   3   6     4  0.107770      33.208        0.1        0.1      0.001  0.026604  0.100895  0.951854  1.445104     53.844181
    221   1     -4   3   4     4  0.108113      33.323        0.7        0.7      0.013  0.026662  0.101231  0.951953  1.440638     31.154446
    222   1     -5   1   3     4  0.107637      33.346        1.1        1.1      0.021  0.026673  0.100718  0.951479  1.440165     18.662161
    223   1      1   5   3     4  0.108820      33.373        2.7        2.8      0.051  0.026687  0.101969  0.952493  1.438112     23.810265
    224   1      3   4   2     4  0.108600      33.389        0.2        0.2      0.003  0.026695  0.101732  0.952269  1.437630     13.208654
    225   1      5   0   0     2  0.107873      33.500        0.7        0.8      0.014  0.026750  0.100929  0.951410  1.433825      5.905863
    226   1      0   1   7     4  0.108763      33.680        0.0        0.0      0.000  0.026840  0.101830  0.951888  1.425671     48.984798
    227   1     -4   0   6     2  0.108553      33.703        4.8        5.0      0.112  0.026852  0.101600  0.951656  1.425137     28.029062
    228   1      4   1   3     4  0.109478      33.907        0.6        0.7      0.015  0.026953  0.102532  0.952115  1.416690     11.591125
    229   1      2   5   2     4  0.110713      33.965        0.1        0.1      0.003  0.026982  0.103830  0.953090  1.413906     14.541727
    230   1      5   1   0     4  0.109749      33.996        0.1        0.1      0.001  0.026998  0.102797  0.952193  1.413340     11.506634
    231   1     -5   0   4     2  0.109515      34.005        0.2        0.3      0.005  0.027003  0.102546  0.951970  1.413104     11.309570
    232   1     -1   5   4     4  0.110936      34.032        2.0        2.3      0.042  0.027016  0.104049  0.953163  1.411112     36.014191
    233   1     -1   2   7     4  0.110436      34.115        0.2        0.2      0.004  0.027057  0.103496  0.952584  1.407915    107.659088
    234   1     -4   1   6     4  0.110421      34.197        0.0        0.0      0.000  0.027098  0.103460  0.952425  1.405017     59.028187
    235   1      0   5   4     4  0.111931      34.340        5.0        5.2      0.111  0.027170  0.105028  0.953470  1.398810     85.443314
    236   1      0   6   0     2  0.112208      34.354        0.7        0.7      0.016  0.027177  0.105318  0.953678  1.398520      6.871325
    237   1     -5   2   2     4  0.111220      34.373        0.3        0.2      0.006  0.027186  0.104264  0.952807  1.398353     14.466795
    238   1     -2   2   7     4  0.111427      34.422        0.1        0.1      0.003  0.027211  0.104471  0.952899  1.395802    201.004028
    239   1      2   0   6     2  0.110991      34.448        0.3        0.2      0.007  0.027224  0.104001  0.952477  1.395031      9.624495
    240   1     -5   1   4     4  0.111372      34.495        1.1        0.8      0.027  0.027248  0.104394  0.952722  1.393482     22.141056

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    241   1      2   4   4     4  0.112426      34.572        0.1        0.1      0.001  0.027286  0.105494  0.953483  1.389779     17.489271
    242   1     -5   2   1     4  0.111912      34.588        0.3        0.2      0.006  0.027294  0.104944  0.953022  1.390009     12.341593
    243   1     -3   1   7     4  0.111751      34.603        0.4        0.4      0.010  0.027301  0.104769  0.952858  1.388918    119.126991
    244   1     -3   5   1     4  0.112782      34.613        0.2        0.2      0.004  0.027307  0.105862  0.953710  1.388524     13.783743
    245   1      2   3   5     4  0.112456      34.660        1.3        1.3      0.030  0.027330  0.105504  0.953357  1.386428     18.384920
    246   1     -4   4   1     4  0.112678      34.662        0.9        0.9      0.021  0.027331  0.105738  0.953538  1.386796     13.165422
    247   1      0   6   1     4  0.113293      34.688        1.5        1.4      0.033  0.027344  0.106384  0.954004  1.385372     14.060044
    248   1     -4   4   2     4  0.112780      34.692        0.5        0.4      0.011  0.027346  0.105839  0.953573  1.385566     15.464498
    249   1     -5   2   3     4  0.112714      34.830        0.1        0.1      0.003  0.027415  0.105734  0.953280  1.380460     17.171812
    250   1      1   4   5     4  0.113332      34.850        0.2        0.2      0.005  0.027425  0.106385  0.953759  1.378979     30.897327
    251   1     -3   3   6     4  0.113152      34.876        1.4        1.5      0.029  0.027438  0.106187  0.953567  1.378186    110.187279
    252   1     -3   5   2     4  0.113670      34.885        0.3        0.4      0.007  0.027443  0.106735  0.953979  1.377930     15.911152

 --------------------------------------------------------------------------------------------------------------
 Pattern#  1 Phase No.:   3 Phase name: Montmorilonita_Cs             
 --------------------------------------------------------------------------------------------------------------

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

      1   1      0   0   2     2  0.301438       6.742      310.1      314.6      2.205  0.015000  0.300520  0.997728  7.028903   4266.906250
      2   1      0   0   3     2  0.302097      10.120       83.5       76.0      1.372  0.015060  0.301174  0.997721  4.685935   1814.753784
      3   1     -1   1   1     4  0.302297      10.798        5.2        7.4      0.095  0.015399  0.301337  0.997633  4.392309    143.927872
      4   1      1   1   0     4  0.302298      10.801        0.2        0.2      0.003  0.015401  0.301338  0.997632  4.391018    143.946396
      5   1      0   2   0     2  0.302396      11.121       14.3       16.5      0.103  0.015561  0.301418  0.997590  4.264999     65.358719
      6   1      0   2   1     4  0.302555      11.624        6.3        7.0      0.073  0.015812  0.301550  0.997523  4.081300    133.100662
      7   1     -1   1   2     4  0.302614      11.806        8.2        8.1      0.139  0.015903  0.301599  0.997499  4.018567    148.988312
      8   1      1   1   1     4  0.302617      11.815        3.6        3.5      0.063  0.015907  0.301602  0.997497  4.015604    149.025406
      9   1      0   2   2     4  0.303030      13.016        6.3        5.9      0.058  0.016508  0.301946  0.997333  3.646254    137.977997
     10   1      0   0   4     2  0.303208      13.507      107.1      107.4      0.421  0.016753  0.302096  0.997265  3.514452    959.825989
     11   1     -1   1   3     4  0.303244      13.604        0.1        0.1      0.001  0.016802  0.302127  0.997252  3.489302    154.284546
     12   1      1   1   2     4  0.303249      13.617        0.5        0.5      0.003  0.016809  0.302131  0.997250  3.486069    154.305801
     13   1      0   2   3     4  0.303813      15.058        0.1        0.1      0.000  0.017529  0.302609  0.997045  3.154148    140.863464
     14   1     -1   1   4     4  0.304181      15.933        1.4        1.5      0.027  0.017967  0.302924  0.996918  2.981894    154.841064
     15   1      1   1   3     4  0.304187      15.949        6.9        7.3      0.136  0.017974  0.302929  0.996916  2.979070    154.824265
     16   1      0   0   5     2  0.304612      16.905       29.9       23.9      0.643  0.018453  0.303295  0.996775  2.811561    567.545959
     17   1      0   2   4     4  0.304901      17.529        3.0        2.9      0.021  0.018765  0.303545  0.996681  2.712256    138.590515
     18   1     -2   0   1     2  0.305252      18.257        1.6        1.7      0.010  0.019129  0.303848  0.996571  2.604998     20.766010
     19   1     -2   0   2     2  0.305405      18.567        1.1        1.4      0.012  0.019283  0.303981  0.996524  2.561904     20.800339
     20   1      2   0   0     2  0.305409      18.574        0.3        0.3      0.003  0.019287  0.303985  0.996523  2.560880     20.801041
     21   1     -1   1   5     4  0.305422      18.601        0.4        0.5      0.005  0.019300  0.303996  0.996519  2.557257    148.567078
     22   1      1   1   4     4  0.305430      18.618        7.1        8.9      0.080  0.019309  0.304004  0.996516  2.554967    148.508911
     23   1     -1   3   1     4  0.305694      19.138        2.0        2.4      0.027  0.019569  0.304233  0.996436  2.486184     37.271523
     24   1      1   3   0     4  0.305694      19.139        0.9        1.1      0.012  0.019570  0.304234  0.996436  2.485950     37.271725
     25   1     -2   0   3     2  0.305868      19.475        0.0        0.0      0.000  0.019737  0.304385  0.996384  2.443530     20.842377
     26   1      2   0   1     2  0.305876      19.489        0.0        0.0      0.000  0.019745  0.304392  0.996382  2.441753     20.842369
     27   1     -1   3   2     4  0.306003      19.731        3.7        4.5      0.079  0.019866  0.304503  0.996344  2.412105     37.308990
     28   1      1   3   1     4  0.306005      19.736        2.4        3.0      0.052  0.019868  0.304505  0.996343  2.411463     37.309036
     29   1      0   2   5     4  0.306297      20.281        0.7        1.9      0.049  0.020140  0.304760  0.996258  2.347400    130.472626
     30   1      0   0   6     2  0.306318      20.319        4.4       11.2      0.296  0.020160  0.304779  0.996252  2.342968    357.817871
     31   1     -1   3   3     4  0.306622      20.871        1.6        1.9      0.052  0.020436  0.305046  0.996165  2.281683     37.207989
     32   1      1   3   2     4  0.306627      20.880        0.3        0.4      0.011  0.020440  0.305050  0.996164  2.280778     37.206463
     33   1     -2   0   4     2  0.306642      20.906        1.5        1.7      0.053  0.020453  0.305063  0.996160  2.277907     20.741087
     34   1      2   0   2     2  0.306653      20.926        2.5        2.9      0.095  0.020463  0.305073  0.996157  2.275748     20.738287
     35   1     -2   2   1     4  0.306937      21.427        0.2        0.2      0.005  0.020714  0.305322  0.996077  2.223120     27.494673
     36   1     -1   1   6     4  0.306972      21.489        3.3        2.7      0.060  0.020744  0.305353  0.996067  2.216829    136.114182
     37   1      1   1   5     4  0.306982      21.507        0.5        0.4      0.009  0.020753  0.305362  0.996064  2.215005    136.024399
     38   1     -2   2   2     4  0.307090      21.694        2.1        1.5      0.029  0.020847  0.305457  0.996035  2.196155     27.464552
     39   1      2   2   0     4  0.307094      21.700        0.1        0.1      0.002  0.020850  0.305461  0.996033  2.195509     27.463737
     40   1      0   4   0     2  0.307476      22.349        0.4        0.4      0.005  0.021175  0.305798  0.995929  2.132499     12.269822
     41   1     -1   3   4     4  0.307553      22.479        0.2        0.1      0.002  0.021239  0.305866  0.995908  2.120407     36.709023
     42   1     -2   2   3     4  0.307554      22.481        0.2        0.2      0.003  0.021240  0.305867  0.995908  2.120209     27.329252
     43   1      1   3   3     4  0.307560      22.489        1.9        1.6      0.024  0.021245  0.305872  0.995907  2.119390     36.704300
     44   1      2   2   1     4  0.307562      22.493        0.0        0.0      0.000  0.021247  0.305874  0.995906  2.119048     27.326574
     45   1      0   4   1     4  0.307631      22.608        0.0        0.0      0.000  0.021304  0.305935  0.995887  2.108379     24.497719
     46   1     -2   0   5     2  0.307727      22.767        0.1        0.1      0.001  0.021383  0.306020  0.995862  2.093899     20.333891
     47   1      2   0   3     2  0.307742      22.792        1.6        1.6      0.020  0.021396  0.306033  0.995858  2.091664     20.326614
     48   1      0   2   6     4  0.308006      23.221        3.5        4.2      0.031  0.021610  0.306267  0.995788  2.053511    117.650734
     49   1      0   4   2     4  0.308098      23.369        0.0        0.0      0.000  0.021685  0.306348  0.995764  2.040650     24.338356
     50   1     -2   2   4     4  0.308331      23.739        0.5        0.6      0.004  0.021870  0.306555  0.995703  2.009284     26.977402
     51   1      0   0   7     2  0.308339      23.752       23.6       27.3      0.177  0.021876  0.306562  0.995701  2.008258    234.535477
     52   1      2   2   2     4  0.308342      23.757        0.0        0.0      0.000  0.021879  0.306565  0.995700  2.007802     26.971298
     53   1     -1   3   5     4  0.308798      24.466        0.0        0.0      0.000  0.022233  0.306970  0.995583  1.950446     35.588596
     54   1      1   3   4     4  0.308807      24.479        0.7        0.8      0.003  0.022240  0.306978  0.995581  1.949429     35.579697
     55   1     -1   1   7     4  0.308839      24.528        2.6        3.0      0.011  0.022264  0.307006  0.995573  1.945591    119.554726
     56   1      1   1   6     4  0.308851      24.547        1.7        1.9      0.007  0.022274  0.307017  0.995570  1.944134    119.447250
     57   1      0   4   3     4  0.308878      24.588        0.0        0.0      0.000  0.022294  0.307041  0.995563  1.940961     23.977129
     58   1     -2   0   6     2  0.309129      24.967        0.5        0.4      0.003  0.022484  0.307264  0.995500  1.911933     19.514376
     59   1      2   0   4     2  0.309148      24.995        0.0        0.0      0.000  0.022498  0.307281  0.995496  1.909806     19.501810
     60   1     -2   2   5     4  0.309422      25.404        0.4        0.3      0.005  0.022702  0.307526  0.995428  1.879595     26.282322

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

     61   1      2   2   3     4  0.309438      25.426        0.5        0.3      0.005  0.022713  0.307539  0.995424  1.877978     26.271425
     62   1      0   4   4     4  0.309974      26.204        0.0        0.1      0.001  0.023102  0.308019  0.995294  1.823127     23.317562
     63   1      0   2   7     4  0.310038      26.296        1.3        1.9      0.018  0.023148  0.308076  0.995278  1.816912    102.036163
     64   1     -1   3   6     4  0.310364      26.756        0.7        0.8      0.007  0.023378  0.308368  0.995201  1.786182     33.739254
     65   1      1   3   5     4  0.310375      26.771        0.2        0.2      0.001  0.023385  0.308377  0.995198  1.785227     33.725895
     66   1      0   0   8     2  0.310688      27.206        4.0        4.0      0.039  0.023603  0.308658  0.995124  1.757226    157.440689
     67   1     -2   2   6     4  0.310834      27.405        1.1        1.0      0.013  0.023703  0.308789  0.995091  1.744651     25.154108
     68   1      2   2   4     4  0.310853      27.431        0.0        0.0      0.000  0.023716  0.308806  0.995086  1.743035     25.137703
     69   1     -2   0   7     2  0.310854      27.432        0.0        0.0      0.000  0.023716  0.308806  0.995086  1.742990     18.261351
     70   1      2   0   5     2  0.310877      27.463        0.1        0.1      0.002  0.023732  0.308827  0.995081  1.741057     18.243788
     71   1     -1   1   8     4  0.311035      27.679        0.8        0.7      0.013  0.023839  0.308969  0.995044  1.727763    101.211777
     72   1      1   1   7     4  0.311050      27.698        0.1        0.1      0.002  0.023849  0.308982  0.995041  1.726585    101.100121
     73   1      0   4   5     4  0.311392      28.156        1.5        1.5      0.014  0.024078  0.309289  0.994963  1.699063     22.290800
     74   1     -3   1   2     4  0.311395      28.161        0.0        0.0      0.000  0.024080  0.309293  0.994962  1.698757     12.562742
     75   1     -3   1   1     4  0.311398      28.165        0.0        0.0      0.000  0.024082  0.309295  0.994961  1.698533     12.561791
     76   1     -3   1   3     4  0.311709      28.574        0.1        0.1      0.000  0.024287  0.309575  0.994891  1.674696     12.456176
     77   1      3   1   0     4  0.311718      28.585        0.3        0.3      0.002  0.024293  0.309582  0.994889  1.674052     12.453211
     78   1     -2   4   1     4  0.312044      29.009        0.0        0.9      0.000  0.024505  0.309876  0.994816  1.650110     11.383148
     79   1     -2   4   2     4  0.312201      29.210        0.3        0.3      0.003  0.024605  0.310018  0.994781  1.638993     11.332774
     80   1      2   4   0     4  0.312205      29.215        0.1        0.1      0.001  0.024608  0.310021  0.994781  1.638724     11.331534
     81   1     -1   3   7     4  0.312260      29.285        3.3        3.3      0.035  0.024643  0.310071  0.994769  1.634897     31.190088
     82   1      1   3   6     4  0.312272      29.301        1.1        1.1      0.012  0.024650  0.310082  0.994766  1.634032     31.172848
     83   1     -3   1   4     4  0.312341      29.388        0.1        0.1      0.001  0.024694  0.310143  0.994751  1.629292     12.231284
     84   1      3   1   1     4  0.312355      29.406        0.0        0.0      0.000  0.024703  0.310156  0.994748  1.628305     12.226034
     85   1      0   2   8     4  0.312407      29.472        1.0        1.1      0.011  0.024736  0.310203  0.994736  1.624727     85.519661
     86   1     -1   5   1     4  0.312497      29.586        0.1        0.1      0.001  0.024793  0.310284  0.994717  1.618637     10.729371
     87   1      1   5   0     4  0.312498      29.587        0.1        0.1      0.001  0.024794  0.310285  0.994717  1.618572     10.729071
     88   1     -2   2   7     4  0.312574      29.683        0.3        0.3      0.003  0.024842  0.310354  0.994700  1.613456     23.569715
     89   1      2   2   5     4  0.312597      29.712        0.0        0.0      0.000  0.024856  0.310375  0.994695  1.611922     23.547976
     90   1     -2   4   3     4  0.312676      29.811        1.5        1.5      0.014  0.024905  0.310446  0.994678  1.606689     11.176098
     91   1      2   4   1     4  0.312684      29.821        1.1        1.1      0.010  0.024910  0.310453  0.994676  1.606184     11.173526
     92   1     -1   5   2     4  0.312815      29.983        0.2        0.2      0.002  0.024992  0.310571  0.994648  1.597657     10.629424
     93   1      1   5   1     4  0.312817      29.987        0.8        0.8      0.011  0.024994  0.310573  0.994647  1.597471     10.628508
     94   1     -2   0   8     2  0.312913      30.105        3.2        3.2      0.046  0.025053  0.310659  0.994627  1.591349     16.632801
     95   1      2   0   6     2  0.312939      30.138        1.8        1.7      0.026  0.025069  0.310684  0.994621  1.589633     16.611317
     96   1      0   4   6     4  0.313139      30.384        2.1        1.8      0.024  0.025192  0.310864  0.994579  1.577074     20.880035
     97   1     -3   1   5     4  0.313294      30.574        0.2        0.1      0.002  0.025287  0.311004  0.994546  1.567531     11.871689
     98   1      3   1   2     4  0.313314      30.598        0.0        0.0      0.000  0.025299  0.311022  0.994541  1.566300     11.863857
     99   1      0   0   9     2  0.313386      30.685        0.0        0.0      0.001  0.025342  0.311087  0.994526  1.561978    107.201164
    100   1     -1   5   3     4  0.313452      30.766        0.0        0.0      0.000  0.025383  0.311147  0.994512  1.557977     10.422429
    101   1      1   5   2     4  0.313457      30.772        0.1        0.1      0.002  0.025386  0.311151  0.994511  1.557689     10.420835
    102   1     -2   4   4     4  0.313472      30.790        0.3        0.3      0.004  0.025395  0.311165  0.994508  1.556773     10.902316
    103   1      2   4   2     4  0.313484      30.804        0.1        0.1      0.002  0.025402  0.311176  0.994505  1.556084     10.898252
    104   1     -1   1   9     4  0.313577      30.916        0.3        0.3      0.004  0.025458  0.311260  0.994486  1.550579     83.004677
    105   1      1   1   8     4  0.313593      30.936        2.5        2.4      0.032  0.025468  0.311274  0.994483  1.549614     82.898415
    106   1     -1   5   4     4  0.314414      31.907        0.1        0.1      0.001  0.025954  0.312018  0.994313  1.503611     10.098372
    107   1      1   5   3     4  0.314420      31.915        0.0        0.1      0.001  0.025958  0.312024  0.994312  1.503249     10.096049
    108   1     -1   3   8     4  0.314497      32.004        0.4        0.4      0.006  0.026002  0.312093  0.994296  1.499166     28.082249
    109   1      1   3   7     4  0.314512      32.021        0.2        0.2      0.003  0.026011  0.312106  0.994293  1.498396     28.062250
    110   1     -3   1   6     4  0.314574      32.094        0.2        0.2      0.004  0.026047  0.312163  0.994280  1.495096     11.363575
    111   1     -2   4   5     4  0.314594      32.116        0.0        0.0      0.000  0.026058  0.312181  0.994276  1.494070     10.499732
    112   1      3   1   3     4  0.314601      32.124        0.0        0.0      0.001  0.026062  0.312187  0.994275  1.493723     11.352983
    113   1      2   4   3     4  0.314609      32.134        0.2        0.2      0.004  0.026067  0.312195  0.994273  1.493258     10.494062
    114   1     -2   2   8     4  0.314654      32.186        0.8        1.0      0.018  0.026093  0.312235  0.994264  1.490947     21.576872
    115   1      2   2   6     4  0.314681      32.217        0.4        0.5      0.008  0.026108  0.312260  0.994259  1.489535     21.550760
    116   1     -3   3   2     4  0.314865      32.428        0.0        0.0      0.001  0.026214  0.312427  0.994222  1.480099      7.877765
    117   1     -3   3   1     4  0.314868      32.431        0.7        0.6      0.011  0.026216  0.312429  0.994221  1.479951      7.877016
    118   1      0   2   9     4  0.315132      32.732        0.5        0.4      0.007  0.026366  0.312669  0.994168  1.466711     69.572456
    119   1     -3   3   3     4  0.315185      32.792        0.3        0.3      0.004  0.026396  0.312717  0.994158  1.464103      7.794997
    120   1      3   3   0     4  0.315193      32.802        0.8        0.6      0.011  0.026401  0.312725  0.994156  1.463673      7.792724

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    121   1      0   4   7     4  0.315228      32.841        0.4        0.3      0.005  0.026420  0.312756  0.994149  1.462003     19.124832
    122   1     -2   0   9     2  0.315320      32.944        2.9        2.6      0.035  0.026472  0.312840  0.994131  1.457526     14.739800
    123   1      2   0   7     2  0.315351      32.979        3.0        2.9      0.036  0.026490  0.312868  0.994125  1.456019     14.715933
    124   1     -1   5   5     4  0.315705      33.375        0.1        0.1      0.001  0.026688  0.313190  0.994055  1.439239      9.649623
    125   1      1   5   4     4  0.315714      33.385        0.1        0.1      0.001  0.026692  0.313198  0.994053  1.438830      9.646544
    126   1     -3   3   4     4  0.315830      33.513        0.0        0.0      0.000  0.026757  0.313304  0.994031  1.433473      7.626434
    127   1      3   3   1     4  0.315844      33.530        0.1        0.1      0.001  0.026765  0.313317  0.994028  1.432800      7.622579
    128   1     -2   4   6     4  0.316048      33.754        0.0        0.0      0.000  0.026877  0.313502  0.993988  1.423555      9.962305
    129   1      2   4   4     4  0.316068      33.775        0.3        0.3      0.004  0.026888  0.313520  0.993985  1.422676      9.955018
    130   1      0   6   0     2  0.316090      33.800        0.1        0.1      0.001  0.026900  0.313541  0.993980  1.421666      3.389807
    131   1     -3   1   7     4  0.316190      33.909        0.0        0.0      0.000  0.026955  0.313631  0.993961  1.417228     10.703288
    132   1      3   1   4     4  0.316222      33.944        0.1        0.1      0.001  0.026972  0.313661  0.993955  1.415799     10.690000
    133   1      0   6   1     4  0.316253      33.978        0.0        0.0      0.000  0.026989  0.313689  0.993949  1.414452      6.742081
    134   1      0   0  10     2  0.316452      34.194        2.7        2.8      0.035  0.027097  0.313870  0.993911  1.405781     73.558167
    135   1     -1   1  10     4  0.316483      34.227        0.0        0.0      0.000  0.027113  0.313898  0.993905  1.404452     66.229256
    136   1      1   1   9     4  0.316502      34.247        0.8        0.8      0.010  0.027124  0.313915  0.993901  1.403650     66.134262
    137   1      0   6   2     4  0.316742      34.506        0.1        0.1      0.001  0.027253  0.314134  0.993856  1.393450      6.628856
    138   1     -3   3   5     4  0.316804      34.572        0.4        0.4      0.006  0.027286  0.314191  0.993844  1.390870      7.369189
    139   1      3   3   2     4  0.316824      34.594        0.1        0.1      0.002  0.027297  0.314209  0.993840  1.390010      7.363713
    140   1     -2   2   9     4  0.317087      34.873        1.2        1.2      0.013  0.027437  0.314449  0.993790  1.379212     19.278580
    141   1     -1   3   9     4  0.317093      34.879        0.3        0.3      0.003  0.027440  0.314454  0.993789  1.378987     24.622934
    142   1      1   3   8     4  0.317110      34.897        0.9        0.9      0.009  0.027448  0.314470  0.993786  1.378308     24.601488
    143   1      2   2   7     4  0.317119      34.907        0.8        0.9      0.009  0.027453  0.314478  0.993785  1.377935     19.249571

 --------------------------------------------------------------------------------------------------------------
 Pattern#  1 Phase No.:   4 Phase name: Feldespato K Na               
 --------------------------------------------------------------------------------------------------------------

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

      1   1      1   1   0     4  0.077259       6.575        2.1        2.6      0.068  0.077259  0.000000  0.000001  7.206895   5714.359863
      2   1      0   2   0     2  0.079430       6.963        0.5        0.5      0.005  0.079430  0.000000  0.000001  6.805400     97.134064
      3   1      0   0   1     2  0.080450       7.149        0.1        0.1      0.001  0.080450  0.000000  0.000001  6.628421    123.789276
      4   1     -1   1   1     4  0.085529       8.111        1.4        1.1      0.165  0.085529  0.000000  0.000001  5.843484    606.542480
      5   1      0   2   1     4  0.094667       9.986        0.2        0.2      0.009  0.094667  0.000000  0.000001  4.748336    102.958748
      6   1     -2   0   1     2  0.098850      10.891        4.9        7.3      0.115  0.098850  0.000000  0.000001  4.355012    153.418655
      7   1      1   1   1     4  0.099784      11.098        0.3        0.3      0.004  0.099784  0.000000  0.000001  4.274070    112.891075
      8   1      2   0   0     2  0.100093      11.167        0.3        0.3      0.005  0.100093  0.000000  0.000001  4.247791    109.183174
      9   1      1   3   0     4  0.103131      11.855        0.4        0.4      0.022  0.103131  0.000000  0.000001  4.002011    133.254684
     10   1     -1   3   1     4  0.107069      12.775        0.0        0.0      0.000  0.107069  0.000000  0.000001  3.714682     70.974007
     11   1     -2   2   1     4  0.107750      12.938        0.0        0.0      0.001  0.107750  0.000000  0.000001  3.668211    140.912430
     12   1      2   2   0     4  0.108721      13.172      117.8      117.6      0.783  0.108721  0.000000  0.000001  3.603448   1408.996826
     13   1     -1   1   2     4  0.111409      13.828        1.9        2.4      0.042  0.111409  0.000000  0.000001  3.433224    181.467514
     14   1      0   4   0     2  0.111913      13.952        0.3        0.3      0.006  0.111913  0.000000  0.000001  3.402700     23.910526
     15   1      0   0   2     2  0.113414      14.327        1.9        2.0      0.017  0.113414  0.000000  0.000001  3.314211     30.446600
     16   1     -2   0   2     2  0.114810      14.679       90.9       95.7      0.619  0.114810  0.000000  0.000001  3.235061   7311.545410
     17   1      1   3   1     4  0.115526      14.862        0.4        0.4      0.004  0.115526  0.000000  0.000001  3.195598     71.733475
     18   1      2   0   1     2  0.117198      15.291        0.1        0.1      0.000  0.117198  0.000000  0.000001  3.106293     35.302429
     19   1      0   4   1     4  0.118744      15.694        0.2        0.3      0.007  0.118744  0.000000  0.000001  3.027131     39.043468
     20   1      0   2   2     4  0.119702      15.945        0.0        0.0      0.000  0.119702  0.000000  0.000001  2.979656     43.847916
     21   1     -3   1   1     4  0.120249      16.090        0.1        0.1      0.003  0.120249  0.000000  0.000001  2.953056    103.189804
     22   1     -2   2   2     4  0.120903      16.264        0.9        1.1      0.069  0.120903  0.000000  0.000001  2.921742    148.491104
     23   1      2   2   1     4  0.122975      16.819        0.1        0.0      0.004  0.122975  0.000000  0.000001  2.825839     99.462486
     24   1     -1   3   2     4  0.123669      17.007        0.5        0.3      0.018  0.123669  0.000000  0.000001  2.794834     46.424137
     25   1      3   1   0     4  0.124177      17.145        0.0        0.9      0.000  0.124177  0.000000  0.000001  2.772487    142.094406
     26   1      1   1   2     4  0.125533      17.517        0.3        0.3      0.004  0.125533  0.000000  0.000001  2.714121     34.533428
     27   1     -2   4   1     4  0.126316      17.733        0.0        0.0      0.001  0.126316  0.000000  0.000001  2.681307     53.539234
     28   1      2   4   0     4  0.126938      17.906        0.5        0.5      0.013  0.126938  0.000000  0.000001  2.655699    126.926079
     29   1     -3   1   2     4  0.127615      18.094        1.2        1.2      0.018  0.127615  0.000000  0.000001  2.628220    217.819702
     30   1      1   5   0     4  0.128517      18.347        0.0        0.0      0.000  0.128517  0.000000  0.000001  2.592334     35.232979
     31   1     -3   3   1     4  0.130477      18.902        0.1        0.2      0.005  0.130477  0.000000  0.000001  2.516922    105.140404
     32   1     -1   5   1     4  0.130685      18.961        0.1        0.2      0.005  0.130685  0.000000  0.000001  2.509130     27.850370
     33   1      3   3   0     4  0.133642      19.812        0.1        0.1      0.002  0.133642  0.000000  0.000001  2.402298    612.078491
     34   1      0   4   2     4  0.134456      20.050        0.0        0.0      0.000  0.134456  0.000000  0.000001  2.374168     24.938715
     35   1      1   3   2     4  0.134752      20.136        0.1        0.2      0.010  0.134752  0.000000  0.000001  2.364029     28.170000
     36   1     -2   4   2     4  0.135328      20.305        0.1        0.2      0.009  0.135328  0.000000  0.000001  2.344558     35.007099
     37   1     -2   0   3     2  0.135707      20.417        0.0        0.0      0.000  0.135707  0.000000  0.000001  2.331913    182.448624
     38   1      1   5   1     4  0.135782      20.439        0.0        0.1      0.003  0.135782  0.000000  0.000001  2.329405     30.620691
     39   1     -1   1   3     4  0.136089      20.530        0.0        0.1      0.006  0.136089  0.000000  0.000001  2.319236     53.986004
     40   1     -3   3   2     4  0.136473      20.643        0.7        1.0      0.069  0.136473  0.000000  0.000001  2.306614     55.224335
     41   1      2   4   1     4  0.136856      20.757        0.0        0.0      0.001  0.136856  0.000000  0.000001  2.294127     67.632805
     42   1      3   1   1     4  0.137048      20.814        0.0        0.0      0.000  0.137048  0.000000  0.000001  2.287910     53.054886
     43   1     -4   0   1     2  0.137509      20.951        0.1        0.1      0.013  0.137509  0.000000  0.000001  2.273123     27.232676
     44   1      0   6   0     2  0.137654      20.994        0.0        0.0      0.003  0.137654  0.000000  0.000001  2.268467     10.358622
     45   1      2   0   2     2  0.138209      21.160        0.1        0.1      0.005  0.138209  0.000000  0.000001  2.250894     13.272004
     46   1      0   0   3     2  0.139545      21.561        0.1        0.1      0.002  0.139545  0.000000  0.000001  2.209474     13.172279
     47   1     -2   2   3     4  0.139659      21.596        0.0        0.0      0.001  0.139659  0.000000  0.000001  2.206000     95.935730
     48   1     -4   0   2     2  0.140604      21.882        0.0        0.0      0.001  0.140604  0.000000  0.000001  2.177506     36.943233
     49   1     -1   5   2     4  0.141204      22.064        0.1        0.1      0.001  0.141204  0.000000  0.000001  2.159716     20.830631
     50   1     -4   2   1     4  0.141329      22.102        0.4        0.4      0.003  0.141329  0.000000  0.000001  2.156031     77.248726
     51   1      0   6   1     4  0.141663      22.204        0.1        0.0      0.001  0.141663  0.000000  0.000001  2.146257     18.809305
     52   1      2   2   2     4  0.141980      22.301        0.4        0.3      0.009  0.141980  0.000000  0.000001  2.137035     27.145851
     53   1     -3   1   3     4  0.142219      22.375        0.0        0.0      0.000  0.142219  0.000000  0.000001  2.130131    916.662292
     54   1      4   0   0     2  0.142436      22.441        0.9        0.5      0.026  0.142436  0.000000  0.000001  2.123895     26.241772
     55   1      0   2   3     4  0.143224      22.684        0.0        0.0      0.000  0.143224  0.000000  0.000001  2.101492     22.301914
     56   1     -1   3   3     4  0.143661      22.818        0.0        0.0      0.000  0.143661  0.000000  0.000001  2.089249     28.201805
     57   1     -4   2   2     4  0.144213      22.989        1.2        1.2      0.032  0.144213  0.000000  0.000001  2.073929     53.389812
     58   1      3   3   1     4  0.144491      23.076        0.0        0.0      0.000  0.144491  0.000000  0.000001  2.066261     92.841072
     59   1      4   2   0     4  0.145928      23.523        0.0        0.0      0.000  0.145928  0.000000  0.000001  2.027452    121.620659
     60   1     -3   5   1     4  0.146076      23.570        0.5        0.5      0.006  0.146076  0.000000  0.000001  2.023513     47.629387

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

     61   1     -2   6   1     4  0.146517      23.708        0.1        0.1      0.002  0.146517  0.000000  0.000001  2.011891     22.992228
     62   1      2   6   0     4  0.146933      23.839        0.0        0.0      0.000  0.146933  0.000000  0.000001  2.001005     31.870903
     63   1      3   5   0     4  0.148435      24.314        2.1        2.2      0.018  0.148435  0.000000  0.000001  1.962494    115.018631
     64   1      1   1   3     4  0.148828      24.439        0.0        0.0      0.000  0.148828  0.000000  0.000001  1.952617     17.010328
     65   1     -3   3   3     4  0.149020      24.500        0.0        0.0      0.000  0.149020  0.000000  0.000001  1.947828     63.759682
     66   1      1   5   2     4  0.149276      24.581        0.1        0.1      0.001  0.149276  0.000000  0.000001  1.941464     18.914499
     67   1     -2   4   3     4  0.150004      24.814        0.0        0.0      0.000  0.150004  0.000000  0.000001  1.923557     27.703176
     68   1     -4   0   3     2  0.150515      24.978        2.5        2.0      0.029  0.150515  0.000000  0.000001  1.911125    197.891495
     69   1     -3   5   2     4  0.150592      25.002        0.5        0.4      0.006  0.150592  0.000000  0.000001  1.909283     25.248369
     70   1      1   7   0     4  0.151171      25.188        0.2        0.2      0.007  0.151171  0.000000  0.000001  1.895391     16.141525
     71   1     -4   4   1     4  0.151391      25.259        0.1        0.1      0.004  0.151391  0.000000  0.000001  1.890158     92.542801
     72   1      2   4   2     4  0.151935      25.435        0.1        0.1      0.002  0.151935  0.000000  0.000001  1.877319     24.132032
     73   1      0   6   2     4  0.152164      25.509        0.0        0.0      0.000  0.152164  0.000000  0.000001  1.871958     14.578944
     74   1     -1   7   1     4  0.152586      25.646        0.0        0.0      0.000  0.152586  0.000000  0.000001  1.862131     14.300165
     75   1     -2   6   2     4  0.152793      25.713        0.0        0.0      0.000  0.152793  0.000000  0.000001  1.857341     16.857391
     76   1      0   4   3     4  0.152978      25.773        0.1        0.0      0.003  0.152978  0.000000  0.000001  1.853086     15.597860
     77   1      4   0   1     2  0.153549      25.959        0.0        0.0      0.000  0.153549  0.000000  0.000001  1.840041     15.652654
     78   1     -4   2   3     4  0.153553      25.961        0.1        0.1      0.006  0.153553  0.000000  0.000001  1.839950    107.566139
     79   1     -4   4   2     4  0.153811      26.045        0.0        0.0      0.000  0.153811  0.000000  0.000001  1.834105     33.426159
     80   1      3   1   2     4  0.153843      26.055        0.4        0.3      0.011  0.153843  0.000000  0.000001  1.833385     21.445030
     81   1      2   6   1     4  0.153906      26.076        0.2        0.2      0.007  0.153906  0.000000  0.000001  1.831966     28.185486
     82   1      1   3   3     4  0.154920      26.408        0.1        0.1      0.002  0.154920  0.000000  0.000001  1.809338     14.791587
     83   1      4   4   0     4  0.155266      26.521        4.1        5.6      0.126  0.155266  0.000000  0.000001  1.801724    333.611237
     84   1     -5   1   1     4  0.155644      26.646        0.0        1.2      0.000  0.155644  0.000000  0.000001  1.793452     37.975918
     85   1      1   7   1     4  0.156033      26.774        0.1        0.1      0.001  0.156033  0.000000  0.000001  1.785016     15.288054
     86   1     -1   5   3     4  0.156246      26.844        0.0        0.0      0.000  0.156246  0.000000  0.000001  1.780428     15.240481
     87   1     -5   1   2     4  0.156256      26.848        0.0        0.0      0.000  0.156256  0.000000  0.000001  1.780212     35.146820
     88   1      4   2   1     4  0.156440      26.909        0.0        0.0      0.001  0.156440  0.000000  0.000001  1.776259     47.040340
     89   1     -2   0   4     2  0.156547      26.944        1.9        2.5      0.032  0.156547  0.000000  0.000001  1.773975     34.439606
     90   1      3   5   1     4  0.156915      27.066        0.8        1.0      0.016  0.156915  0.000000  0.000001  1.766137     64.010590
     91   1     -1   1   4     4  0.158443      27.574        0.0        0.0      0.001  0.158443  0.000000  0.000001  1.734199     24.008764
     92   1      2   0   3     2  0.158963      27.748        0.0        0.0      0.000  0.158963  0.000000  0.000001  1.723544      6.753859
     93   1     -2   2   4     4  0.159304      27.862        0.0        0.0      0.000  0.159304  0.000000  0.000001  1.716612     42.736366
     94   1      3   3   2     4  0.159470      27.918        0.3        0.4      0.010  0.159470  0.000000  0.000001  1.713253     24.340343
     95   1     -3   1   4     4  0.159574      27.953        0.1        0.1      0.003  0.159574  0.000000  0.000001  1.711148    254.120483
     96   1     -1   7   2     4  0.159874      28.054        0.1        0.1      0.002  0.159874  0.000000  0.000001  1.705127     11.758162
     97   1      0   8   0     2  0.160063      28.117        0.0        0.0      0.000  0.160063  0.000000  0.000001  1.701350      5.625148
     98   1     -3   5   3     4  0.160612      28.302        0.0        0.0      0.000  0.160612  0.000000  0.000001  1.690454     20.947609
     99   1      5   1   0     4  0.160837      28.378        0.0        0.0      0.000  0.160837  0.000000  0.000001  1.686030     37.778797
    100   1     -5   3   1     4  0.161117      28.473        0.2        0.2      0.002  0.161117  0.000000  0.000001  1.680533     67.244530
    101   1      2   2   3     4  0.161618      28.642        0.1        0.1      0.001  0.161618  0.000000  0.000001  1.670794     13.214173
    102   1     -5   3   2     4  0.161679      28.663        0.2        0.3      0.004  0.161679  0.000000  0.000001  1.669625     32.323154
    103   1     -4   4   3     4  0.161851      28.721        0.0        0.0      0.000  0.161851  0.000000  0.000001  1.666295     30.923952
    104   1      0   0   4     2  0.162330      28.884        0.0        0.0      0.000  0.162330  0.000000  0.000001  1.657105      7.140030
    105   1     -5   1   3     4  0.162513      28.946        0.0        0.0      0.000  0.162513  0.000000  0.000001  1.653618     65.809937
    106   1      0   8   1     4  0.162813      29.048        0.1        0.1      0.002  0.162813  0.000000  0.000001  1.647931     10.625131
    107   1     -3   7   1     4  0.163466      29.271        0.2        0.2      0.004  0.163466  0.000000  0.000001  1.635665     20.700159
    108   1     -1   3   4     4  0.163690      29.348        0.0        0.0      0.000  0.163690  0.000000  0.000001  1.631488     16.894373
    109   1     -2   6   3     4  0.163985      29.449        0.0        0.0      0.000  0.163985  0.000000  0.000001  1.626016     13.432545
    110   1      4   4   1     4  0.164391      29.588        0.1        0.1      0.002  0.164391  0.000000  0.000001  1.618548     82.805763
    111   1     -4   0   4     2  0.164446      29.607        0.2        0.3      0.003  0.164446  0.000000  0.000001  1.617530   1709.388794
    112   1     -3   3   4     4  0.164735      29.706        0.0        0.0      0.000  0.164735  0.000000  0.000001  1.612252     51.323292
    113   1      0   2   4     4  0.164855      29.747        0.4        0.4      0.005  0.164855  0.000000  0.000001  1.610061     12.918359
    114   1     -4   6   1     4  0.165096      29.830        0.4        0.3      0.006  0.165096  0.000000  0.000001  1.605692     44.244690
    115   1      3   7   0     4  0.165249      29.883        0.1        0.1      0.003  0.165249  0.000000  0.000001  1.602929     30.357590
    116   1      2   6   2     4  0.165534      29.981        0.1        0.1      0.002  0.165534  0.000000  0.000001  1.597799     16.743862
    117   1      1   5   3     4  0.165548      29.986        0.0        0.0      0.000  0.165548  0.000000  0.000001  1.597533     11.539002
    118   1      1   7   2     4  0.165891      30.104        0.1        0.1      0.002  0.165891  0.000000  0.000001  1.591408     11.863118
    119   1      5   3   0     4  0.165903      30.108        1.1        1.2      0.035  0.165903  0.000000  0.000001  1.591190    102.181740
    120   1     -2   8   1     4  0.166268      30.234        0.1        0.1      0.003  0.166268  0.000000  0.000001  1.584714     12.067055

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

    121   1      0   6   3     4  0.166377      30.272        0.1        0.1      0.003  0.166377  0.000000  0.000001  1.582779     10.527446
    122   1      2   8   0     4  0.166570      30.339        0.0        0.0      0.000  0.166570  0.000000  0.000001  1.579377     14.205654
    123   1     -4   2   4     4  0.166894      30.451        8.1        5.8      0.182  0.166894  0.000000  0.000001  1.573689    193.249664
    124   1     -3   7   2     4  0.166903      30.454        0.0        0.0      0.000  0.166903  0.000000  0.000001  1.573539     13.972199
    125   1     -2   4   4     4  0.166931      30.464        0.2        0.1      0.004  0.166931  0.000000  0.000001  1.573035     19.664434
    126   1     -4   6   2     4  0.167053      30.506        0.0        0.0      0.000  0.167053  0.000000  0.000001  1.570902     20.411987
    127   1     -5   3   3     4  0.167459      30.647        0.1        0.0      0.001  0.167459  0.000000  0.000001  1.563860     33.764359
    128   1      4   0   2     2  0.168081      30.864        0.2        0.2      0.005  0.168081  0.000000  0.000001  1.553146      8.208539
    129   1      4   6   0     4  0.168241      30.920        0.1        0.1      0.002  0.168241  0.000000  0.000001  1.550413     97.882515
    130   1      2   4   3     4  0.169000      31.185        0.0        0.0      0.001  0.169000  0.000000  0.000001  1.537552     12.012872
    131   1      3   5   2     4  0.169437      31.338        0.1        0.1      0.001  0.169437  0.000000  0.000001  1.530233     22.542177
    132   1      1   1   4     4  0.170214      31.610        0.0        0.0      0.000  0.170214  0.000000  0.000001  1.517363      9.993649
    133   1      4   2   2     4  0.170406      31.678        0.1        0.1      0.001  0.170406  0.000000  0.000001  1.514213     18.689423
    134   1      0   8   2     4  0.170446      31.692        0.0        0.0      0.000  0.170446  0.000000  0.000001  1.513565      9.045036
    135   1     -6   0   2     2  0.170507      31.714        0.2        0.3      0.005  0.170507  0.000000  0.000001  1.512558     11.372549
    136   1      5   1   1     4  0.170622      31.754        0.1        0.1      0.002  0.170622  0.000000  0.000001  1.510687     23.977867
    137   1     -5   5   1     4  0.170861      31.838        0.1        0.2      0.003  0.170861  0.000000  0.000001  1.506783     80.067017
    138   1     -2   8   2     4  0.170922      31.859        0.1        0.1      0.001  0.170922  0.000000  0.000001  1.505808      9.805563
    139   1     -1   7   3     4  0.171340      32.007        0.0        0.0      0.001  0.171340  0.000000  0.000001  1.499035      9.336501
    140   1     -5   5   2     4  0.171348      32.010        0.0        0.0      0.000  0.171348  0.000000  0.000001  1.498906     26.736263
    141   1     -6   0   1     2  0.171358      32.013        0.0        0.0      0.001  0.171358  0.000000  0.000001  1.498758     11.781298
    142   1      2   8   1     4  0.171767      32.158        0.0        1.6      0.000  0.171767  0.000000  0.000001  1.492190     13.744636
    143   1      3   1   3     4  0.171807      32.172        0.0        0.0      0.000  0.171807  0.000000  0.000001  1.491558     11.190900
    144   1      3   7   1     4  0.171875      32.196        0.2        0.4      0.010  0.171875  0.000000  0.000001  1.490475     26.924379
    145   1      0   4   4     4  0.171915      32.210        0.0        0.0      0.000  0.171915  0.000000  0.000001  1.489828     10.134317
    146   1      1   9   0     4  0.171973      32.231        0.1        0.2      0.005  0.171973  0.000000  0.000001  1.488905      9.096262
    147   1     -6   2   2     4  0.172756      32.509        0.0        0.0      0.000  0.172756  0.000000  0.000001  1.476528     23.817329
    148   1     -1   9   1     4  0.173006      32.597        0.0        0.0      0.001  0.173006  0.000000  0.000001  1.472619      8.447429
    149   1     -5   1   4     4  0.173033      32.607        1.0        0.5      0.028  0.173033  0.000000  0.000001  1.472201    264.286285
    150   1     -1   5   4     4  0.173101      32.631        0.0        0.0      0.000  0.173101  0.000000  0.000001  1.471129     10.869433
    151   1     -6   2   1     4  0.173581      32.802        0.1        0.1      0.003  0.173581  0.000000  0.000001  1.463683     31.570320
    152   1     -4   6   3     4  0.173718      32.850        0.0        0.0      0.000  0.173718  0.000000  0.000001  1.461575     15.112885
    153   1     -4   4   4     4  0.173763      32.867        0.0        0.0      0.000  0.173763  0.000000  0.000001  1.460871     34.217152
    154   1     -3   5   4     4  0.174016      32.957        0.2        0.2      0.004  0.174016  0.000000  0.000001  1.456979     18.010347
    155   1     -6   0   3     2  0.174364      33.081        0.1        0.2      0.003  0.174364  0.000000  0.000001  1.451671     15.452225
    156   1      1   3   4     4  0.174663      33.188        0.0        0.0      0.000  0.174663  0.000000  0.000001  1.447126      9.014698
    157   1     -3   7   3     4  0.174860      33.259        0.0        0.0      0.000  0.174860  0.000000  0.000001  1.444141     11.074934
    158   1      5   5   0     4  0.175043      33.324        0.2        0.2      0.005  0.175043  0.000000  0.000001  1.441379    205.229630
    159   1      5   3   1     4  0.175046      33.325        0.0        0.0      0.000  0.175046  0.000000  0.000001  1.441331     42.948498
    160   1      1   9   1     4  0.175564      33.511        0.0        0.0      0.001  0.175564  0.000000  0.000001  1.433581      8.829236
    161   1      4   6   1     4  0.175870      33.621        0.2        0.2      0.004  0.175870  0.000000  0.000001  1.429033     58.126274
    162   1      3   3   3     4  0.176163      33.726        0.0        0.0      0.000  0.176163  0.000000  0.000001  1.424690     11.329563
    163   1     -5   5   3     4  0.176416      33.817        0.0        0.0      0.000  0.176416  0.000000  0.000001  1.420971     18.574459
    164   1     -6   2   3     4  0.176501      33.847        0.3        0.4      0.010  0.176501  0.000000  0.000001  1.419730     26.044161
    165   1     -2   0   5     2  0.176601      33.884        0.0        0.0      0.001  0.176601  0.000000  0.000001  1.418259     13.267096
    166   1      6   0   0     2  0.176760      33.941        0.0        0.0      0.000  0.176760  0.000000  0.000001  1.415930     10.944225
    167   1      4   4   2     4  0.176967      34.016        0.1        0.1      0.002  0.176967  0.000000  0.000001  1.412920     22.797300
    168   1     -5   3   4     4  0.177321      34.143        0.0        0.0      0.000  0.177321  0.000000  0.000001  1.407793     55.346546
    169   1     -3   1   5     4  0.177669      34.269        0.3        0.3      0.007  0.177669  0.000000  0.000001  1.402776     65.901909
    170   1     -2   6   4     4  0.178044      34.405        0.0        0.0      0.000  0.178044  0.000000  0.000001  1.397417     10.621146
    171   1     -1   9   2     4  0.178481      34.563        0.1        0.1      0.002  0.178481  0.000000  0.000001  1.391200      7.362624
    172   1     -2   2   5     4  0.178677      34.634        0.1        0.1      0.002  0.178677  0.000000  0.000001  1.388428     21.134214
    173   1      6   2   0     4  0.178833      34.691        0.3        0.3      0.009  0.178833  0.000000  0.000001  1.386244     32.465000
    174   1      1   7   3     4  0.178928      34.725        0.0        0.0      0.000  0.178928  0.000000  0.000001  1.384908      8.419745
    175   1      2   0   4     2  0.178930      34.726        0.1        0.1      0.002  0.178930  0.000000  0.000001  1.384874      4.037220
    176   1     -6   4   2     4  0.179124      34.797        0.0        0.0      0.000  0.179124  0.000000  0.000001  1.382156     26.000042
    177   1     -1   1   5     4  0.179234      34.836        0.0        0.0      0.000  0.179234  0.000000  0.000001  1.380626     13.104156

 --------------------------------------------------------------------------------------------------------------
 Pattern#  1 Phase No.:   5 Phase name: calcita (Calcium carbonate)   
 --------------------------------------------------------------------------------------------------------------

   No.  Code     H   K   L  Mult     Hw         2theta      Icalc       Iobs      Sigma      HwG     HwL       ETA       d-hkl        CORR

      1   1      0   1   2     6  0.083499      12.255        1.8        2.2      0.079  0.083499  0.000000  0.000001  3.871929    494.974670
      2   1      1   0   4     6  0.094420      15.658       21.1       22.7      0.483  0.094420  0.000000  0.000001  3.033894    300.878174
      3   1      0   0   6     2  0.098007      16.859        0.4        0.2      0.023  0.098007  0.000000  0.000001  2.819215     86.248962
      4   1      1   1   0     6  0.103909      18.921        3.2        4.5      0.126  0.103909  0.000000  0.000001  2.514424    204.253006
      5   1      1   1   3    12  0.108875      20.736        4.6        5.2      0.267  0.108875  0.000000  0.000001  2.296430    338.224060
      6   1      2   0   2     6  0.113796      22.604        3.7        4.3      0.093  0.113796  0.000000  0.000001  2.108782    141.427750
      7   1      0   2   4     6  0.118999      24.652        1.6        2.0      0.019  0.118999  0.000000  0.000001  1.935964    118.034180
      8   1      0   1   8     6  0.120108      25.098        4.9        3.9      0.109  0.120108  0.000000  0.000001  1.902090    113.685501
      9   1      1   1   6    12  0.120968      25.446        5.4        2.9      0.113  0.120968  0.000000  0.000001  1.876507    220.905640
     10   1      2   1   1    12  0.130019      29.222        1.1        0.9      0.024  0.130019  0.000000  0.000001  1.638338    164.979752
     11   1      1   2   2    12  0.130992      29.640        2.9        3.8      0.049  0.130992  0.000000  0.000001  1.615759    160.078857
     12   1      1   0  10     6  0.132727      30.390        0.3        0.2      0.007  0.132727  0.000000  0.000001  1.576773     75.890305
     13   1      2   1   4    12  0.134718      31.260        1.6        1.6      0.040  0.134718  0.000000  0.000001  1.533963    142.908447
     14   1      2   0   8     6  0.135536      31.619        0.7        1.0      0.023  0.135536  0.000000  0.000001  1.516947     69.725845
     15   1      1   1   9    12  0.136100      31.868        0.9        1.1      0.020  0.136100  0.000000  0.000001  1.505402    137.129089
     16   1      1   2   5    12  0.137360      32.426        0.7        0.5      0.022  0.137360  0.000000  0.000001  1.480165    132.115784
     17   1      3   0   0     6  0.138825      33.080        2.2        2.5      0.051  0.138825  0.000000  0.000001  1.451703     63.283707
     18   1      0   0  12     2  0.141087      34.098        1.2        1.2      0.031  0.141087  0.000000  0.000001  1.409608     19.761042

     -----------------------------------------------------
     BRAGG R-Factors and weight fractions for Pattern #  1
     -----------------------------------------------------

 => Phase:  1     Carnotita
 => Bragg R-factor:   7.41       Vol:  584.403( 0.316)  Fract(%):   74.00( 0.93)
 => Rf-factor=  5.29             ATZ:        1851.163   Brindley:  1.0000

 => Phase:  2     Margaritasita
 => Bragg R-factor:   12.2       Vol:  630.395( 0.000)  Fract(%):    5.99( 0.42)
 => Rf-factor=  7.69             ATZ:        2052.146   Brindley:  1.0000

 => Phase:  3     Montmorilonita_Cs
 => Bragg R-factor:   6.87       Vol:  624.747( 0.000)  Fract(%):   15.09( 0.19)
 => Rf-factor=  7.05             ATZ:         624.707   Brindley:  1.0000

 => Phase:  4     Feldespato K Na
 => Bragg R-factor:   8.14       Vol:  820.985( 0.000)  Fract(%):    3.05( 1.19)
 => Rf-factor=  13.5             ATZ:        1100.444   Brindley:  1.0000

 => Phase:  5     calcita (Calcium carbonate)
 => Bragg R-factor:   17.5       Vol:  370.465( 0.000)  Fract(%):    1.88( 0.02)
 => Rf-factor=  10.4             ATZ:      778293.625   Brindley:  1.0000

     -----------------------------------------------------------------
      SYMBOLIC NAMES AND FINAL VALUES AND SIGMA OF REFINED PARAMETERS:
     -----------------------------------------------------------------

      ->  Parameter number    1 :                                     Scale_ph2_pat1    0.16768593E-05( +/-    0.11545634E-06 )
      ->  Parameter number    2 :                                 PO_Frac_1_ph2_pat1    0.94447941E-01( +/-    0.67145057E-01 )
      ->  Parameter number    3 :                                 PO_MDol_1_ph4_pat1    0.34571877    ( +/-    0.46920519E-01 )
      ->  Parameter number    4 :                                     Scale_ph4_pat1    0.12210883E-05( +/-    0.47644258E-06 )
      ->  Parameter number    5 :                                 PO_MDol_1_ph2_pat1    0.17858310    ( +/-    0.45530021E-01 )
      ->  Parameter number    6 :                                 PO_MDol_2_ph4_pat1    0.21084620    ( +/-    0.27927943E-01 )
      ->  Parameter number    7 :                                          Zero_pat1   -0.16292591E-01( +/-    0.75739098E-03 )
      ->  Parameter number    8 :                                         Bck_0_pat1     828.29285    ( +/-     3.6699731     )
      ->  Parameter number    9 :                                         Bck_1_pat1     57.646412    ( +/-     5.4960661     )
      ->  Parameter number   10 :                                         Bck_2_pat1     37.299934    ( +/-     5.1568756     )
      ->  Parameter number   11 :                                         Bck_3_pat1    -68.119164    ( +/-     5.0233545     )
      ->  Parameter number   12 :                                         Bck_4_pat1     38.500992    ( +/-     4.7761660     )
      ->  Parameter number   13 :                                         Bck_5_pat1     39.291756    ( +/-     4.8090792     )
      ->  Parameter number   14 :                                         Bck_6_pat1     20.739132    ( +/-     4.7869363     )
      ->  Parameter number   15 :                                         Bck_7_pat1    -53.919746    ( +/-     4.6672468     )
      ->  Parameter number   16 :                                         Bck_8_pat1     16.452835    ( +/-     4.4885397     )
      ->  Parameter number   17 :                                         Bck_9_pat1    -2.1781061    ( +/-     4.4737706     )
      ->  Parameter number   18 :                                        Bck_10_pat1    -16.295712    ( +/-     4.3886895     )
      ->  Parameter number   19 :                                        Bck_11_pat1     19.624704    ( +/-     4.3649888     )
      ->  Parameter number   20 :                                        Bck_12_pat1    -8.2321033    ( +/-     4.2339325     )
      ->  Parameter number   21 :                                        Bck_13_pat1    -25.293829    ( +/-     4.3964987     )
      ->  Parameter number   22 :                                        Bck_14_pat1     22.559052    ( +/-     3.9667180     )
      ->  Parameter number   23 :                                        Bck_15_pat1     7.7149181    ( +/-     3.9096460     )
      ->  Parameter number   24 :                                        Bck_16_pat1    -28.685179    ( +/-     3.6698830     )
      ->  Parameter number   25 :                                        Bck_17_pat1    -24.927435    ( +/-     3.6820710     )
      ->  Parameter number   26 :                                        Occ_Cs1_ph1    0.41282356    ( +/-    0.16409876E-01 )
      ->  Parameter number   27 :                                    Cell_A_ph1_pat1     6.8461552    ( +/-    0.36025518E-02 )
      ->  Parameter number   28 :                                    Cell_B_ph1_pat1     8.4158497    ( +/-    0.77084667E-03 )
      ->  Parameter number   29 :                                    Cell_C_ph1_pat1     10.479665    ( +/-    0.83948026E-03 )
      ->  Parameter number   30 :                                    Cell_E_ph1_pat1     104.56164    ( +/-    0.14448588E-01 )
      ->  Parameter number   31 :                                     Asym1_ph1_pat1    0.34896437E-01( +/-    0.42632381E-02 )
      ->  Parameter number   32 :                                     X-tan_ph1_pat1    0.49268389    ( +/-    0.18558269E-01 )
      ->  Parameter number   33 :                                   Strain1_ph1_pat1     236.78929    ( +/-     11.729506     )
      ->  Parameter number   34 :                                     Asym2_ph1_pat1    0.12442965E-01( +/-    0.16785465E-02 )
      ->  Parameter number   35 :                                    L-Size_ph1_pat1     5.5223436    ( +/-    0.20826709     )
      ->  Parameter number   36 :                                    Shift1_ph1_pat1    0.10746404E-01( +/-    0.10647516E-01 )
      ->  Parameter number   37 :                                 PO_MDol_1_ph1_pat1    0.82439500    ( +/-    0.16013896E-01 )
      ->  Parameter number   38 :                                 PO_MDol_2_ph1_pat1    0.32533798    ( +/-    0.31256013E-01 )
      ->  Parameter number   39 :                                 PO_Frac_1_ph1_pat1    0.95407045    ( +/-    0.12749696E-01 )

 ------------------------------------------------------------------
 => Number of bytes for floating point variables: 4
 => Dimensions of dynamic allocated arrays in this run of FullProf:
 ------------------------------------------------------------------

 => Total approximate array memory (dynamic + static): 128536585 bytes

    MaxPOINT=    60000 Max.num. of points(+int. Inten.)/diffraction pattern       
    MaxREFLT=    20000 Max.num. of reflections/diffraction pattern               
    MaxPARAM=      300 Max.num. of refinable parameters                          
    MaxOVERL=    18096 Max.num. of overlapping reflections                       

 ----------------------------------------------------------
 => Number of bytes for floating point arrays: 4
 => Dimensions of fixed arrays in this release of FullProf:
 ----------------------------------------------------------

    NPATT   =       80 Max.num. of powder diffraction patterns                    
    NATS    =      830 Max.num. of atoms (all kind) in asymmetric unit            
    MPAR    =     1800 Max.num. of non atomic parameters/phase                    
    IEXCL   =       30 Max.num. of excluded regions                               
    IBACP   =      377 Max.num. of background points for interpolation            
    NPHT    =       16 Max.num. of phases                                         
    NMAGM   =        8 Max.num. of rotation-matrices sets for magnetic structure  
    NBASIS  =       12 Max.num. of basis functions associated to a single atom    
    NIREPS  =        9 Max.num. of irreducible representations to be combined     
    N_EQ    =      384 Max.num. of user-supplied symmetry operators/propagation vectors
    NGL     =      400 Max.num. of global parameters/diffraction pattern          
    N_LINC  =       50 Max.num. of global linear restraints                        
    NAT_P   =       80 Max.num. of atomic parameters per atom                     
    NCONST  =      500 Max.num. of slack constraints per phase                    
    N_SPE   =       30 Max.num. of different chemical species                     
    N_FORM  =       60 Max.num. of scattering factor values in a table            
    NPR     =      150 Max.num. of points defining a numerical profile            
    INPR    =       25 Max.num. of different numerical peak shapes                
    NPRC    =      150 Max.num. of terms in the table for correcting intensities  
    NSOL    =       10 Max.num. of solutions to be stored in Montecarlo searchs   

 
              CPU Time:     3.578 seconds
                            0.060 minutes

 => Run finished at:     Date: 10/04/2024  Time: 14:31:55.443                              
