Data for cell confirmation by FULLPROF, step 2

   Na/COO                                                             
   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
 20 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
 -0.0760   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 2/M                    <-- Space group symbol
 0.10000E-01  0.4000  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
 0.03500 0.02000 0.02500  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
  10.422929   5.255810   3.482510  90.000000  93.089134  90.000000 Cell params
   81.00000   91.00000  101.00000    0.00000  111.00000    0.00000
 1.00000 0.00000 0.04000 0.05000 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: 02/10/97  Time: 14:04:41.07   

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

 ==> 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: 3.5305

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:   11


------------------------------------------------------------------------------
 => Phase No.  1    Na/COO                               P 2/M               
------------------------------------------------------------------------------

 =>  No. of reflections:    729


 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                             10.42180   0.00018
                              5.25704   0.00008
                              3.48356   0.00007
                             90.00000   0.00000
                             93.09650   0.00098
                             90.00000   0.00000
 
 => Overall scale factor :    0.010000000   0.000000000
 => ETA(p-V) or M(P-VII) :    0.33686   0.00293
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.01735   0.00255
                              0.02924   0.00272
                              0.02184   0.00064
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.07615   0.00509
                              0.06018   0.00088
                              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:  -0.0857  0.0013
 => 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:  5621
 => Rp: 4.47     Rwp: 6.08     Rexp:    1.50 Chi2:  16.4      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 6.42     Rwp: 8.01     Rexp:    1.98 Chi2:  16.4    
 => Deviance: 0.962E+05     Dev*  :  17.11    
 => DW-Stat.:    0.2156     DW-exp:     1.9212
 => N-sigma of the GoF:      817.616
 => Phase:  1
 => Bragg R-factor:  2.16       Vol:     190.578   Fract(%):     0.00
 => Rf-factor= 1.32             ATZ:       0.000   Brindley:   1.0000


The 120 first reflexions extracted by using the Le Bail method in P2/m

=> Phase no.:   1     Phase name    Na/COO                                                             

 No.  Code     H   K   L  Mult    Hw     ETA/M   2theta     Icalc       Iobs      Sigma

    1   1      0   1   0     2   0.163   0.337  16.851      319.4      324.0     18.818
    2   1      2   0   0     2   0.163   0.337  17.026     5235.8     5301.1     80.195
    3   1      1   1   0     4   0.165   0.337  18.897     1321.0     1337.4     53.610
    4   1      2   1   0     4   0.170   0.337  24.044     1203.2     1218.4     55.425
    5   1      0   0   1     2   0.172   0.337  25.587     2361.0     2397.6     55.576
    6   1      3   0   0     2   0.172   0.337  25.660      739.1      741.2     17.054
    7   1      1   0  -1     2   0.173   0.337  26.554       10.2       10.3      7.957
    8   1      1   0   1     2   0.174   0.337  27.448      101.8      104.7     36.059
    9   1      2   0  -1     2   0.176   0.337  30.097     3775.4     3822.0     73.479
   10   1      0   1   1     4   0.177   0.337  30.797     5289.7     5336.1     55.819
   11   1      3   1   0     4   0.177   0.337  30.858     7290.6     7408.4     66.859
   12   1      1   1  -1     4   0.178   0.337  31.617    31745.0    32297.1    168.697
   13   1      2   0   1     2   0.178   0.337  31.678    13102.0    13111.5     64.635
   14   1      1   1   1     4   0.179   0.337  32.383     3078.2     3115.9     57.151
   15   1      0   2   0     2   0.180   0.337  34.081     1670.2     1692.5     42.406
   16   1      4   0   0     2   0.181   0.337  34.444    16173.3    16385.8    136.835
   17   1      2   1  -1     4   0.181   0.337  34.690     3367.6     3394.3     49.009
   18   1      1   2   0     4   0.182   0.337  35.186        1.0        0.9      0.154
   19   1      3   0  -1     2   0.182   0.337  35.518        0.1        0.1      0.035
   20   1      2   1   1     4   0.183   0.337  36.091     2791.8     2828.8     67.808
   21   1      3   0   1     2   0.184   0.337  37.563       23.4       23.7      6.555
   22   1      2   2   0     4   0.185   0.337  38.333     1622.9     1654.0     38.132
   23   1      4   1   0     4   0.185   0.337  38.580    15111.6    15290.4    139.761
   24   1      3   1  -1     4   0.186   0.337  39.556      291.3      294.7     25.029
   25   1      3   1   1     4   0.188   0.337  41.431     7477.6     7577.6    109.054
   26   1      4   0  -1     2   0.189   0.337  42.203     2889.7     2926.1     67.180
   27   1      0   2   1     4   0.190   0.337  43.099       22.8       22.2      4.622
   28   1      3   2   0     4   0.190   0.337  43.145       73.9       75.8     13.609
   29   1      5   0   0     2   0.191   0.337  43.443        9.9        9.9      2.766
   30   1      1   2  -1     4   0.191   0.337  43.717      406.9      412.0     29.341
   31   1      1   2   1     4   0.192   0.337  44.301     6586.9     6678.1     97.348
   32   1      4   0   1     2   0.192   0.337  44.566     2838.7     2862.8     52.377
   33   1      4   1  -1     4   0.193   0.337  45.746      407.2      412.9     28.823
   34   1      2   2  -1     4   0.194   0.337  46.098     2766.4     2800.6     65.638
   35   1      5   1   0     4   0.195   0.337  46.912       36.5       37.0      4.054
   36   1      2   2   1     4   0.195   0.337  47.214     5412.4     5482.8     96.430
   37   1      4   1   1     4   0.196   0.337  47.971       75.1       75.9     16.602
   38   1      4   2   0     4   0.198   0.337  49.237     1425.3     1443.5     56.431
   39   1      5   0  -1     2   0.198   0.337  49.782       43.7       44.2      4.114
   40   1      3   2  -1     4   0.199   0.337  50.045     4863.4     4926.0     92.462
   41   1      3   2   1     4   0.201   0.337  51.616     3159.8     3200.8     77.835
   42   1      0   3   0     2   0.201   0.337  52.153       21.9       22.7      3.620
   43   1      5   0   1     2   0.202   0.337  52.390      130.8      133.1      8.557
   44   1      0   0   2     2   0.202   0.337  52.576     2371.9     2411.6     58.482
   45   1      6   0   0     2   0.202   0.337  52.733      893.7      897.3     18.587
   46   1      1   0  -2     2   0.202   0.337  52.855      688.2      682.4     13.122
   47   1      5   1  -1     4   0.202   0.337  52.932     1485.8     1507.1     28.059
   48   1      1   3   0     4   0.202   0.337  52.944     1572.9     1601.2     29.990
   49   1      1   0   2     2   0.203   0.337  53.866       75.6       76.3     15.387
   50   1      2   0  -2     2   0.204   0.337  54.687     2079.2     2107.5     62.211
   51   1      2   3   0     4   0.205   0.337  55.269     5636.3     5735.7     82.034
   52   1      4   2  -1     4   0.205   0.337  55.318     2575.5     2579.5     33.512
   53   1      5   1   1     4   0.205   0.337  55.435     1038.5     1045.8     15.374
   54   1      0   1   2     4   0.206   0.337  55.613      651.7      666.2     15.018
   55   1      6   1   0     4   0.206   0.337  55.765     1901.8     1926.5     44.402
   56   1      1   1  -2     4   0.206   0.337  55.882      388.1      381.7     10.593
   57   1      5   2   0     4   0.207   0.337  56.337       88.2       91.0      9.725
   58   1      2   0   2     2   0.207   0.337  56.652     1966.3     1995.8     59.094
   59   1      1   1   2     4   0.207   0.337  56.857      591.2      591.2     20.545
   60   1      4   2   1     4   0.208   0.337  57.269      183.8      186.3     21.832

 No.  Code     H   K   L  Mult    Hw     ETA/M   2theta     Icalc       Iobs      Sigma

   61   1      2   1  -2     4   0.208   0.337  57.649      204.0      206.7     25.261
   62   1      3   0  -2     2   0.209   0.337  57.971       91.5       91.5     10.137
   63   1      6   0  -1     2   0.209   0.337  58.082      278.4      282.9     24.977
   64   1      0   3   1     4   0.210   0.337  58.970      856.5      860.3     31.792
   65   1      3   3   0     4   0.210   0.337  59.007     1101.6     1123.6     36.778
   66   1      1   3  -1     4   0.211   0.337  59.465      372.5      378.8     25.314
   67   1      2   1   2     4   0.211   0.337  59.550      213.3      213.4     13.928
   68   1      1   3   1     4   0.211   0.337  59.935       11.2       11.6      5.454
   69   1      3   0   2     2   0.213   0.337  60.801      106.9      107.7      6.749
   70   1      3   1  -2     4   0.213   0.337  60.830      221.0      222.2     11.461
   71   1      6   0   1     2   0.213   0.337  60.908      662.9      672.8     24.334
   72   1      6   1  -1     4   0.213   0.337  60.937      848.6      861.9     29.556
   73   1      2   3  -1     4   0.213   0.337  61.397      404.3      408.8     30.443
   74   1      5   2  -1     4   0.214   0.337  61.709      490.1      495.6     32.118
   75   1      2   3   1     4   0.215   0.337  62.318       63.7       66.0     13.756
   76   1      7   0   0     2   0.215   0.337  62.414       34.9       34.0      4.667
   77   1      4   0  -2     2   0.215   0.337  62.566      427.4      433.0     33.381
   78   1      3   1   2     4   0.216   0.337  63.582      545.4      555.7     35.464
   79   1      6   1   1     4   0.217   0.337  63.687      336.1      336.9     17.007
   80   1      5   2   1     4   0.217   0.337  63.990      590.2      601.7     24.015
   81   1      4   3   0     4   0.217   0.337  64.009      447.8      452.2     17.758
   82   1      0   2   2     4   0.217   0.337  64.154      221.3      217.5      8.294
   83   1      6   2   0     4   0.218   0.337  64.292      641.7      657.5     25.982
   84   1      1   2  -2     4   0.218   0.337  64.400      211.8      209.4      9.777
   85   1      3   3  -1     4   0.218   0.337  64.692      392.9      397.8     26.451
   86   1      7   1   0     4   0.219   0.337  65.156     1091.9     1110.4     41.379
   87   1      1   2   2     4   0.219   0.337  65.297      608.7      612.5     18.300
   88   1      4   1  -2     4   0.219   0.337  65.305      624.7      630.9     18.921
   89   1      3   3   1     4   0.220   0.337  66.031      748.8      758.9     27.230
   90   1      2   2  -2     4   0.220   0.337  66.028      792.0      803.5     29.114
   91   1      4   0   2     2   0.220   0.337  66.168      656.1      662.6     22.603
   92   1      7   0  -1     2   0.222   0.337  67.058       18.2       18.3     13.110
   93   1      2   2   2     4   0.223   0.337  67.792       26.7       27.0     22.538
   94   1      5   0  -2     2   0.223   0.337  68.334       19.8       20.0     21.368
   95   1      4   1   2     4   0.224   0.337  68.831       82.0       83.4     26.044
   96   1      3   2  -2     4   0.224   0.337  68.986       15.4       15.3      3.585
   97   1      6   2  -1     4   0.225   0.337  69.087       19.6       19.2      3.633
   98   1      4   3  -1     4   0.225   0.337  69.248      245.1      248.7     29.987
   99   1      7   1  -1     4   0.226   0.337  69.704      264.3      267.3     32.685
  100   1      7   0   1     2   0.226   0.337  70.109        3.8        3.8      3.272
  101   1      5   3   0     4   0.226   0.337  70.146        4.5        4.7      4.657
  102   1      5   1  -2     4   0.228   0.337  70.958       83.7       85.0     19.524
  103   1      4   3   1     4   0.228   0.337  70.974       73.0       73.7     15.978
  104   1      3   2   2     4   0.229   0.337  71.573      104.3      105.3     16.209
  105   1      6   2   1     4   0.229   0.337  71.672      221.0      225.5     23.011
  106   1      0   4   0     2   0.229   0.337  71.761       70.8       70.1      7.225
  107   1      1   4   0     4   0.230   0.337  72.421      816.9      827.2     53.085
  108   1      8   0   0     2   0.230   0.337  72.619        1.6        1.4      0.133
  109   1      5   0   2     2   0.230   0.337  72.641        0.7        0.6      0.064
  110   1      7   1   1     4   0.230   0.337  72.705        0.1        0.0      0.008
  111   1      7   2   0     4   0.231   0.337  73.062        9.1        9.3      3.835
  112   1      4   2  -2     4   0.231   0.337  73.204      108.8      110.1     27.141
  113   1      2   4   0     4   0.233   0.337  74.386      420.3      425.5     47.039
  114   1      5   3  -1     4   0.234   0.337  74.974       75.2       77.7     12.146
  115   1      8   1   0     4   0.234   0.337  75.180      317.6      322.0     19.100
  116   1      6   0  -2     2   0.234   0.337  75.182      310.3      314.3     18.562
  117   1      5   1   2     4   0.234   0.337  75.201      257.9      259.2     14.981
  118   1      4   2   2     4   0.237   0.337  76.567      208.7      212.1     30.664
  119   1      8   0  -1     2   0.237   0.337  76.763      241.7      244.0     22.912
  120   1      5   3   1     4   0.238   0.337  77.065       97.2       98.0      8.602