Data for final "|Fobs|" extraction by FULLPROF

      Na/COO       test P21/a                                                      
   0   5   1  15   2   0   1   1   0   0   1   0   0   0   0   0   0
   0   0   1   0   1   0   0   0   1   1   0   1   0   0   2   0   0
 1.540560 1.544390  0.5000 90.0000  9.0000  0.7995  0.0000   80.00    0.0000
 40 0.01 0.40 0.40 0.40 0.20      10.00      0.02    130.00   0.000   0.000
   10.40      2746.58
   11.40      2372.05
   12.98      1955.90
   14.56      1706.21
   15.56      1622.98
   18.14      1464.84
   20.14      1364.97
   21.12      1332.06
   28.08      1404.55
   35.04      1794.20
   40.60      1893.88
   48.14      1830.45
   59.48      1540.48
   67.82      1231.80
  116.68      1065.34
    1.00   10.00
  130.00  170.00
      11    !Number of refined parameters
 -0.0857   11.00  0.0000    0.00  0.0000    0.00 0.000000    0.00   0
   Na/COO                                                             
   0   0   0 1.0 0.0 0.0   2   0   0   0   0        0.00   0   5   0
P 21/A                    <-- Space group symbol
 0.10000E-01  0.3369  0.0000  0.0000  0.0000  0.0000   0   Scale ETA Bov Strain
     0.00000   21.00    0.00    0.00    0.00    0.00
 0.01735 0.02924 0.02184  0.0000  0.0000  0.0000  0.0000   0  U V W X Y Siz12
   51.00   41.00   31.00    0.00    0.00    0.00    0.00
  10.421800   5.257038   3.483561  90.000000  93.096504  90.000000 Cell params
   81.00000   91.00000  101.00000    0.00000  111.00000    0.00000
 1.00000 0.00000 0.07615 0.06018 0.00000 0.00000    O1 O2 A-symtry Params
    0.00    0.00   61.00   71.00    0.00    0.00

Results

        *******************************************************
        *** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) ***
        *******************************************************
           Rietveld, Profile Matching & Integrated Intensity
                Refinement of X-ray and/or Neutron Data


    Date: 02/12/97  Time: 08:41:51.76   

 => PCR file code: naoxa0
 => DAT file code: naoxa0
 => Title:   Na/COO       test P21/a                                            

 ==> CONDITIONS OF THIS RUN:

 => Global Refinement of X-ray powder diffraction data                          
    Bragg-Brentano or Debye-Scherrer geometry
 => The    5th default profile function was selected
 => Data supplied in free format 
 => Wavelengths:  1.54056 1.54439
 => Base of peaks: 2.0*HW*    9.00
 => Cos(Monochromator angle)=   0.7995
 => Absorption correction (muR-eff):   0.0000
 ==> Angular range, step and number of points:
     2Thmin:  10.0000  2Thmax: 130.0000  Step:   0.0200  No. of points:   6001
 => Pattern Matching (fixed scale) for phase: 1
 => Scor: 3.6012

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:   11


------------------------------------------------------------------------------
 => Phase No.  1    Na/COO                               P 21/A              
------------------------------------------------------------------------------

 =>  No. of reflections:    647


 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                             10.42216   0.00017
                              5.25735   0.00008
                              3.48323   0.00006
                             90.00000   0.00000
                             93.09876   0.00092
                             90.00000   0.00000
 
 => Overall scale factor :    0.010000000   0.000000000
 => ETA(p-V) or M(P-VII) :    0.34921   0.00280
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.03405   0.00251
                              0.00830   0.00261
                              0.02634   0.00060
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.08540   0.00437
                              0.06058   0.00079
                              0.00000   0.00000
                              0.00000   0.00000
 => X and Y parameters   :    0.00000   0.00000
                              0.00000   0.00000
 => Strain parameters    :    0.00000   0.00000
                              0.00000   0.00000
                              0.00000   0.00000
 => Size   parameters    :    0.00000   0.00000
                              0.00000   0.00000

 ==> GLOBAL PARAMETERS:

 => Zero-point:  -0.0826  0.0012
 => Cos( theta)-shift parameter :   0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000

 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:

 => N-P+C:  5552
 => Rp: 4.23     Rwp: 5.79     Rexp:    1.50 Chi2:  15.0      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 6.05     Rwp: 7.60     Rexp:    1.96 Chi2:  15.0    
 => Deviance: 0.867E+05     Dev*  :  15.61    
 => DW-Stat.:    0.2251     DW-exp:     1.9208
 => N-sigma of the GoF:      736.611
 => Phase:  1
 => Bragg R-factor:  1.98       Vol:     190.577   Fract(%):     0.00
 => Rf-factor= 1.16             ATZ:       0.000   Brindley:   1.0000

The extracted "|Fobs|"

 Phase no.:   1    Na/COO                     
   2   0   0   84.42    0.67
   1   1   0   32.25    0.66
   2   1   0   39.42    0.91
   0   0   1   93.76    1.11
   2   0  -1  125.43    1.21
   0   1   1  106.02    0.55
   3   1   0  127.20    0.57
   1   1  -1  278.97    0.73
   2   0   1  223.20    0.55
   1   1   1   86.29    0.79
   0   2   0   94.37    1.18
   4   0   0  298.63    1.24
   2   1  -1   96.22    0.70
   1   2   0    0.17    0.01
   2   1   1   92.58    1.10
   2   2   0   75.46    0.86
   4   1   0  230.01    1.05
   3   1  -1   32.75    1.38
   3   1   1  175.74    1.25
   4   0  -1  156.91    1.78
   0   2   1    6.02    0.61
   3   2   0   20.14    1.80
   1   2  -1   43.54    1.53
   1   2   1  177.45    1.27
   4   0   1  163.19    1.49
   4   1  -1   45.59    1.56
   2   2  -1  119.47    1.38
   5   1   0   14.82    0.79
   2   2   1  171.86    1.49
   4   1   1   20.34    2.20
   4   2   0   92.13    1.77
   3   2  -1  174.27    1.62
   3   2   1  145.06    1.73
   0   0   2  192.04    2.27
   6   0   0  110.05    1.11
   5   1  -1  113.18    1.04
   1   3   0  113.99    1.05
   2   0  -2  178.82    2.57
   2   3   0  213.57    1.50
   4   2  -1  128.88    0.82
   5   1   1   91.68    0.67
   0   1   2   76.68    0.85
   6   1   0  120.32    1.36
   1   1  -2   49.80    0.70
   5   2   0   28.60    1.48
   2   0   2  181.65    2.60
   1   1   2   63.73    1.12
   4   2   1   39.27    2.26
   2   1  -2   42.11    2.50
   6   0  -1   79.52    3.48
   0   3   1   75.15    1.37
   3   3   0  108.33    1.76
   1   3  -1   59.34    1.96
   2   1   2   41.08    1.33
   1   3   1   10.32    2.39
   3   1  -2   57.98    1.45
   6   0   1  116.38    2.06
   6   1  -1   85.00    1.43
   2   3  -1   62.21    2.28
   5   2  -1   68.76    2.20
   2   3   1   29.52    2.93
   4   0  -2   94.41    3.58
   3   1   2   78.20    2.39
   6   1   1   54.10    1.34
   5   2   1   81.63    1.60
   4   3   0   67.82    1.31
   0   2   2   35.07    0.66
   6   2   0   91.25    1.77
   1   2  -2   35.33    0.82
   3   3  -1   65.82    2.16
   7   1   0  110.94    2.03
   1   2   2   77.54    1.15
   4   1  -2   83.55    1.24
   2   2  -2   95.12    1.70
   3   3   1   93.49    1.67
   4   0   2  117.15    2.05
   2   2   2   18.86    7.18
   4   1   2   35.16    5.31
   3   2  -2    9.82    1.11
   6   2  -1   11.40    1.07
   4   3  -1   56.08    3.37
   7   1  -1   57.20    3.44
   5   3   0   10.66    5.03
   5   1  -2   33.10    3.70
   4   3   1   30.24    3.22
   3   2   2   36.07    2.68
   6   2   1   56.71    2.84
   0   4   0   34.30    1.73
   1   4   0  104.06    3.30
   8   0   0    1.74    0.08
   7   1   1    0.12    0.01
   7   2   0   12.82    2.64
   4   2  -2   37.96    4.59
   2   4   0   76.24    4.17
   5   3  -1   35.48    2.70
   8   1   0   67.71    1.99
   6   0  -2   93.62    2.72
   5   1   2   58.63    1.66
   4   2   2   56.19    3.93
   8   0  -1   82.47    3.84
   5   3   1   37.27    1.64
   0   3   2   76.92    2.20
   6   3   0   87.84    1.97
   7   2  -1   56.21    1.20
   1   3  -2   47.28    1.00
   0   4   1   66.34    1.54
   3   4   0   57.46    1.40
   6   1  -2   25.04    0.78
   1   4  -1    6.63    0.71
   1   3   2   53.84    3.73
   1   4   1   38.37    2.25
   5   2  -2   39.96    2.54
   2   3  -2   73.03    3.57
   8   1  -1   36.13    2.84
   2   4  -1   20.64    4.20
   8   0   1   35.46    2.88
   6   0   2   58.21    2.71
   7   2   1  107.40    3.05
   2   4   1   78.10    1.55
   2   3   2  122.12    2.44
   3   3  -2   50.37    4.31
   6   3  -1   35.14    2.57
   4   4   0   32.22    2.88
   8   1   1   89.36    2.78
   6   1   2   79.71    1.91
   8   2   0   57.05    1.34
   3   4  -1   56.00    1.31
   5   2   2   47.88    1.13
   0   0   3   30.80    5.39
   3   4   1  119.76    3.96
   3   3   2   41.47    1.36
   6   3   1   56.54    2.19
   2   0  -3   35.70    3.32
   6   2  -2   84.46    4.24
   7   1  -2   92.81    2.46
   7   3   0   78.41    1.98
   0   1   3   49.90    1.28
   4   3  -2   49.50    1.26
   1   1  -3   50.46    1.31
   9   1   0   43.52    1.93
   8   2  -1   85.88    4.01
   4   4  -1   67.49    2.25
   1   1   3   49.82    1.65
   2   0   3   56.14    1.92
   2   1  -3   34.42    1.23
   5   4   0   42.23    6.27
   4   4   1   66.93    5.59
   4   3   2   69.94    4.36
   2   1   3   37.20    2.19
   3   1  -3   75.46    3.87
   7   3  -1   33.61    1.74
   9   1  -1   32.82    1.70
   8   2   1   31.00    1.80
   6   2   2   47.54    3.26
   4   0  -3   74.26    6.98
   5   3  -2   48.38    3.64
   7   1   2   32.77    3.14
   8   0  -2   76.90    8.54
   5   4  -1   55.30    4.06
   7   3   1   31.66    3.03
   7   2  -2   33.47    3.29
   0   2   3   33.08    2.05
   1   2  -3   36.26    2.12
   3   1   3   41.51    1.90
   4   1  -3   62.31    2.03
   9   2   0   79.81    2.49
   9   1   1   76.60    2.39
   1   2   3   87.51    3.26
   5   4   1   58.33    1.96
   2   2  -3   53.14    1.67
   0   4   2   50.87    1.36
   8   1  -2   57.66    1.50
   6   4   0   76.04    1.85
   1   4  -2   77.72    1.85
   1   5   0   70.72    1.72
   8   3   0   67.71    1.89
   5   3   2   65.43    1.88
  10   0   0  143.36    5.38
   1   4   2   23.34    1.02
   4   0   3   14.53    0.89
   2   4  -2   46.46    6.03
   2   5   0   40.58    3.46
   2   2   3   50.72    3.01
   3   2  -3   66.57    3.46
   9   2  -1   63.83    3.27
   6   3  -2   44.75    3.40
   2   4   2   39.17    3.82
  10   1   0   36.20    3.68
   4   1   3   23.19    2.34
   5   1  -3   55.42    4.39
   8   0   2   57.18    4.23
   7   2   2   36.00    2.67
   3   4  -2   40.09    2.65
   8   3  -1   35.82    2.36
   6   4  -1   35.23    2.41
  10   0  -1   49.75    3.44
   0   5   1  124.10    4.38
   3   5   0   65.26    2.21
   1   5  -1   28.30    1.69
   3   2   3   38.39    4.74
   1   5   1   25.80    3.38
   4   2  -3    7.73    1.19
   9   2   1    1.01    0.19
   8   1   2    6.74    1.33
   3   4   2   76.55    4.86
   6   4   1   51.40    2.86
  10   1  -1   36.16    2.03
   2   5  -1   34.34    2.56
   8   2  -2   30.04    2.31
   6   0  -3   48.12    3.07
   8   3   1   49.10    2.94
   6   3   2   68.22    3.85
   2   5   1   54.78    3.43
   7   4   0   28.33    1.94
   4   4  -2   35.04    2.87
  10   0   1   53.06    5.23
   4   5   0   86.89    6.64
   5   1   3   16.25    1.35
   6   1  -3   17.68    1.58
   9   1  -2   27.83    3.07
   3   5  -1   34.55    3.92
   7   3  -2   55.97    4.37
  10   2   0   35.55    2.49
   0   3   3   26.19    1.71
   1   3  -3   26.34    1.69
  10   1   1   41.38    2.33
   4   2   3   42.69    2.38
   9   3   0   42.29    2.34
   5   2  -3   41.84    2.47
   3   5   1   55.10    3.82
   4   4   2   28.51    2.55
   1   3   3   30.07    2.72
   2   3  -3   51.72    4.39
   7   4  -1   87.14    5.09
   5   4  -2   61.25    6.56
   8   2   2   71.93    4.96
  10   2  -1   44.11    3.20
   4   5  -1   60.11    4.60
   2   3   3   18.87    1.65
   3   3  -3    6.08    0.59
   9   3  -1   27.21    2.54
   6   0   3   46.20    4.25
   7   4   1   84.64    5.09
   5   5   0   40.46    2.42
   4   5   1   62.64    6.47
   7   3   2   39.15    4.22
  11   1   0   21.10    2.83
   5   2   3   67.50    6.60
   6   1   3   30.98    2.49
   6   2  -3   24.17    1.90
   9   1   2   24.31    1.87
   9   2  -2   26.19    2.04
   7   1  -3   26.60    2.10
   8   4   0   26.19    2.07
   5   4   2   25.87    2.10
   3   3   3    9.86    4.39
  10   2   1   12.22    6.30
   4   3  -3   10.15    5.83
   9   3   1    9.66    6.62
  10   0  -2   47.86   13.17
   8   3  -2   63.09    5.82
   5   5  -1   57.70    3.59
  11   1  -1   56.02    3.48
   6   4  -2   41.05    3.00
   8   4  -1   53.73    9.89
  10   1  -2    7.89    1.31
   5   5   1    9.54    1.44
   0   5   2   41.03    4.67
   6   5   0   43.83    5.17
   1   5  -2   13.98    2.04
  10   3   0   13.98    6.24
   1   5   2   22.81    8.87
   4   3   3   18.72    5.61
   5   3  -3   32.13    8.12
   2   5  -2    7.37    1.87
  11   2   0   17.62    3.68
   8   0  -3   53.31   10.57
  11   1   1   35.41    7.29
   6   2   3   21.09    5.30
   8   4   1   20.36    5.18
   9   2   2   13.36    3.59
   6   4   2   10.80    3.13
   7   2  -3    8.43    2.59
   2   5   2   38.70    9.21
   8   3   2   36.64    6.14
   7   1   3   37.02    6.09
   8   1  -3   11.82    1.79
   3   5  -2   18.19    2.51
   6   5  -1   28.80    3.70
  10   3  -1   28.88    3.72
   0   6   0   36.37    4.87
  11   2  -1   54.35    4.72
   1   6   0   54.48    4.74
  10   0   2   43.64    4.31
   7   4  -2   11.83    2.02
   0   0   4   12.02    3.11
   0   4   3    8.65    2.29
   1   4  -3   11.48    3.12
   9   4   0   33.07    8.48
  12   0   0   32.07    8.55
   2   0  -4   34.66    6.51
   3   5   2   23.03    4.09
   6   5   1   17.73    2.79
  10   2  -2   20.87    2.93
   2   6   0   23.26    3.16
   1   4   3   31.64    3.94
   2   4  -3   36.51    4.47
   5   3   3   17.98    2.04
   6   3  -3   55.31    4.50
  10   1   2   51.43    4.14
   9   3  -2   35.45    2.97
   1   1  -4   10.13    1.07
   7   5   0   18.67    1.95
   0   1   4   30.13    3.54
   4   5  -2   36.30    4.39
  10   3   1   20.66    3.51
  12   1   0   26.51    5.23
   2   1  -4   29.31    6.80
  12   0  -1   54.54    6.80
  11   2   1   32.58    3.54
   2   4   3   31.15    3.31
   3   4  -3   26.61    2.62
   1   1   4   32.54    3.16
   9   4  -1   42.95    4.20
   2   0   4   37.83    3.65
   0   6   1    0.01    0.00