Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

                            ***

          ***      W W W - X R A Y P O L       ***
                  ***********************
VERSILIAITE

1, DN

Fe(6)Sb(6)O(16)S


Orthorhombic  P bam  Z = 2

R =0.072          NR =1289

5 .11 .1990

Ref.Str.:

         Mellini M., Merlino S. (1979)

         * Amer. Mineral., 64, 1235-1242

Reserv:

         See U(ij) in the original

                   Initial data from BDM-file 

   Lattice parameters (cub. angs.,degr.):

             a =   8.492    alpha =   90.0 
             b =   8.326    beta  =   90.0 
             c =  11.938    gamma =   90.0 

    Unit cell volume (cub. angs.) =   844.07

    Molar volume ( cub.cm/mol.) =   254.21

  Co-ordinates, thermal parameters, occupation for atomic positions:

NoP   x/a     y/b     z/c    B(j)   atom  / occupation

   1 0.3084  0.3193  0.0      1.2    Fe    = 0.75, Sb    = 0.25
   2 0.0     0.5     0.3752   0.32   Fe    = 1.00
   3 0.0     0.5     0.1239   0.36   Fe    = 0.75, Zn    = 0.25
   4 0.1711  0.1671  0.245    0.23   Sb    = 0.9 , As    = 0.1 
   5 0.3303  0.3292  0.5      0.38   Sb    = 0.9 , As    = 0.1 
   6 0.5     0.5     0.0      1.15   S     = 0.8 , S     = 0.0 
   7 0.361   0.0993  0.5      0.3    O     = 1.00
   8 0.4003  0.136   0.2438   0.27   O     = 1.00
   9 0.3234  0.8176  0.3764   0.93   O     = 1.00
  10 0.1855  0.3428  0.1357   0.72   O     = 1.00
  11 0.607   0.8915  0.0      0.66   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.3084     0.3193     0.0   
     2       2     0.0        0.5        0.3752
     3       3     0.0        0.5        0.1239
     4       4     0.1711     0.1671     0.245 
     5       5     0.3303     0.3292     0.5   
     6       6     0.5        0.5        0.0   
     7       7     0.361      0.0993     0.5   
     8       8     0.4003     0.136      0.2438
     9       9     0.3234     0.8176     0.3764
    10      10     0.1855     0.3428     0.1357
    11      11     0.607      0.8915     0.0   
    12       1     0.6916     0.6807     0.0   
    13       4     0.8289     0.8329     0.245 
    14       5     0.6697     0.6708     0.5   
    15       7     0.639      0.9007     0.5   
    16       8     0.5997     0.864      0.2438
    17       9     0.6766     0.1824     0.3764
    18      10     0.8145     0.6572     0.1357
    19      11     0.393      0.1085     0.0   
    20       1     0.1916     0.8193     0.0   
    21       2     0.5        0.0        0.3752
    22       3     0.5        0.0        0.1239
    23       4     0.3289     0.6671     0.245 
    24       5     0.1697     0.8292     0.5   
    25       6     0.0        0.0        0.0   
    26       7     0.139      0.5993     0.5   
    27       8     0.0997     0.636      0.2438
    28       9     0.1766     0.3176     0.3764
    29      10     0.3145     0.8428     0.1357
    30      11     0.893      0.3915     0.0   
    31       1     0.8084     0.1807     0.0   
    32       4     0.6711     0.3329     0.245 
    33       5     0.8303     0.1708     0.5   
    34       7     0.861      0.4007     0.5   
    35       8     0.9003     0.364      0.2438
    36       9     0.8234     0.6824     0.3764
    37      10     0.6855     0.1572     0.1357
    38      11     0.107      0.6085     0.0   
    39       2     0.0        0.5        0.6248
    40       3     0.0        0.5        0.8761
    41       4     0.1711     0.1671     0.755 
    42       8     0.4003     0.136      0.7562
    43       9     0.3234     0.8176     0.6236
    44      10     0.1855     0.3428     0.8643
    45       4     0.8289     0.8329     0.755 
    46       8     0.5997     0.864      0.7562
    47       9     0.6766     0.1824     0.6236
    48      10     0.8145     0.6572     0.8643
    49       2     0.5        0.0        0.6248
    50       3     0.5        0.0        0.8761
    51       4     0.3289     0.6671     0.755 
    52       8     0.0997     0.636      0.7562
    53       9     0.1766     0.3176     0.6236
    54      10     0.3145     0.8428     0.8643
    55       4     0.6711     0.3329     0.755 
    56       8     0.9003     0.364      0.7562
    57       9     0.8234     0.6824     0.6236
    58      10     0.6855     0.1572     0.8643


X-ray density (g/cm cub.)   =      5.34

MU (1/cm) =    1217.0      Mass attenuation coefficient (cm**2/g) =    228.036

 Selected interatomic distances (cation-anion,anion-anion):

 NoP    Atom              Rad.sph.      C.N.    Distance     NoP N.
                           (angs.)               (angs.)

    1   Fe   ,Sb             3.264        5
                                                 2.2161       6
                                                 1.937       10
                                                 1.8965      11
                                                 2.9535      11
                                                 1.937       10
    2    Fe                  3.144        6
                                                 2.0728       7
                                                 2.1118       8
                                                 2.1344       9
                                                 2.0728       7
                                                 2.1118       8
                                                 2.1344       9
    3   Fe   ,Zn             3.18         6
                                                 2.0529      10
                                                 2.0529      10
                                                 2.0119       8
                                                 1.9569      11
                                                 2.0119       8
                                                 1.9569      11
    4   Sb   ,As             3.264        5
                                                 1.9636       8
                                                 1.9641      10
                                                 2.0082       9
                                                 3.2367      10
                                                 2.8242       8
    5   Sb   ,As             3.264        4
                                                 1.9318       7
                                                 2.7742       7
                                                 1.9723       9
                                                 1.9723       9
    6   S    ,S              4.368       16
                                                 4.2863       8
                                                 3.3868      10
                                                 3.3839      11
                                                 4.2863       8
                                                 3.3868      10
                                                 3.3839      11
                                                 3.6403      10
                                                 3.4575      11
                                                 3.6403      10
                                                 3.4575      11
                                                 4.2863       8
                                                 3.3868      10
                                                 4.2863       8
                                                 3.3868      10
                                                 3.6403      10
                                                 3.6403      10
    7    O                   3.816        9
                                                 3.0918       8
                                                 2.7893       9
                                                 2.8823       7
                                                 3.1367       9
                                                 2.8165       9
                                                 3.0918       8
                                                 2.7893       9
                                                 3.1367       9
                                                 2.8165       9
    8    O                   3.816        9
                                                 3.0918       7
                                                 3.156        9
                                                 2.8209      10
                                                 2.8277       8
                                                 2.8566       9
                                                 2.9201      11
                                                 2.8984       9
                                                 2.8558      10
                                                 2.75        10
    9    O                   3.816        8
                                                 2.7893       7
                                                 3.156        8
                                                 3.1367       7
                                                 2.8566       8
                                                 2.8165       7
                                                 2.8984       8
                                                 2.8821      10
                                                 2.9511       9
   10    O                   3.816       10
                                                 3.3868       6
                                                 2.8209       8
                                                 3.0879      11
                                                 3.6403       6
                                                 2.8558       8
                                                 2.8821       9
                                                 2.9931      11
                                                 2.75         8
                                                 2.8218      11
                                                 3.24        10
   11    O                   3.816       11
                                                 3.3839       6
                                                 2.9201       8
                                                 3.0879      10
                                                 2.5626      11
                                                 3.4575       6
                                                 2.9931      10
                                                 2.8218      10
                                                 2.9201       8
                                                 3.0879      10
                                                 2.9931      10
                                                 2.8218      10

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.78892(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   0   0   1  4.297   8.594   0.042  353.28    2       27.8       76.7
    2   0   0   2  8.618  17.237   0.084   86.13    2       47.1       53.7
    3   1   1   0  8.653  17.306   0.084   85.42    4      114.6      629.7
    4   1   1   1  9.676  19.352   0.094   67.88    8        6.7        3.4
    5   2   0   0 12.161  24.322   0.118   42.19    2      216.4      554.4
    6   1   1   2 12.26   24.52    0.119   41.48    8        6.3        1.9
    7   0   2   0 12.407  24.815   0.12    40.45    2      190.1      410.3
    8   2   0   1 12.92   25.84    0.125   37.15    4       38.9       31.5
    9   0   0   3 12.99   25.979   0.126   36.73    2       91.7       86.7
   10   0   2   1 13.153  26.306   0.127   35.77    4       50.0       50.2
   11   2   1   0 13.678  27.357   0.132   32.92    4       56.8       59.6
   12   1   2   0 13.845  27.689   0.134   32.09    4       44.0       34.8
   13   2   1   1 14.363  28.725   0.139   29.68    8       60.6      122.4
   14   1   2   1 14.522  29.043   0.14    28.99    8       50.1       81.9
   15   2   0   2 14.982  29.965   0.145   27.11    4       26.4       10.6
   16   0   2   2 15.186  30.372   0.146   26.34    4       54.0       43.1
   17   1   1   3 15.693  31.386   0.151   24.54    8        4.9        0.7
   18   2   1   2 16.257  32.515   0.156   22.74    8      427.6     4669.6
   19   1   2   2 16.4    32.799   0.158   22.32    8      440.9     4871.6
   20   0   0   4 17.44   34.879   0.168   19.52    2      442.3     1072.2
   21   2   2   0 17.512  35.024   0.168   19.35    4      407.9     1807.4
   22   2   0   3 17.942  35.885   0.172   18.35    4       59.8       36.9
   23   2   2   1 18.065  36.129   0.173   18.08    8       23.5       11.2
   24   0   2   3 18.116  36.233   0.174   17.96    4       46.9       22.2
   25   2   1   3 19.042  38.083   0.182   16.1     8       39.1       27.7
   26   1   2   3 19.166  38.332   0.184   15.87    8       28.4       14.4
   27   3   1   0 19.497  38.993   0.187   15.28    4      345.1     1021.2
   28   1   1   4 19.594  39.187   0.187   15.11    8      277.8     1309.3
   29   2   2   2 19.643  39.285   0.188   15.03    8       24.7       10.3
   30   1   3   0 19.82   39.64    0.19    14.73    4      329.3      896.8
   31   3   1   1 20.002  40.005   0.191   14.43    8       41.8       28.3
   32   1   3   1 20.319  40.638   0.194   13.94    8       54.1       45.7
   33   3   1   2 21.46   42.92    0.205   12.33    8       71.0       69.8
   34   2   0   4 21.49   42.979   0.205   12.29    4      397.1     1088.6
   35   0   2   4 21.639  43.279   0.206   12.1     4      394.5     1057.8
   36   1   3   2 21.759  43.518   0.207   11.96    8       35.7       17.1
   37   0   0   5 22.001  44.003   0.209   11.66    2       22.2        1.6
   38   2   2   3 22.061  44.121   0.21    11.59    8       11.7        1.8
   39   2   1   4 22.443  44.885   0.213   11.15    8       59.0       43.7
   40   3   2   0 22.465  44.93    0.214   11.13    4      105.5       69.6
   41   1   2   4 22.551  45.103   0.214   11.03    8      166.4      343.0
   42   2   3   0 22.646  45.291   0.215   10.93    4       40.0        9.8
   43   3   2   1 22.917  45.834   0.218   10.64    8       38.7       17.9
   44   2   3   1 23.095  46.189   0.219   10.45    8       17.4        3.6
   45   3   1   3 23.727  47.455   0.225    9.83    8       53.7       31.8
   46   1   1   5 23.81   47.621   0.226    9.75    8        3.3        0.1
   47   1   3   3 24.004  48.008   0.227    9.58    8       69.9       52.5
   48   3   2   2 24.233  48.466   0.229    9.37    8       47.3       23.6
   49   2   3   2 24.404  48.807   0.231    9.22    8       11.6        1.4
   50   4   0   0 24.918  49.836   0.236    8.8     2       85.9       18.2
   51   2   2   4 25.131  50.262   0.237    8.63    8        2.7        0.1
   52   4   0   1 25.336  50.672   0.239    8.47    4       92.8       40.9
   53   0   4   0 25.45   50.899   0.24     8.38    2      154.6       56.2
   54   2   0   5 25.454  50.909   0.24     8.38    4        2.4        0.0
   55   0   2   5 25.586  51.172   0.241    8.28    4        5.0        0.1
   56   4   1   0 25.773  51.545   0.243    8.15    4      121.3       67.3
   57   0   4   1 25.862  51.724   0.244    8.08    4       40.7        7.5
   58   4   1   1 26.181  52.362   0.247    7.86    8       50.1       22.1
   59   1   4   0 26.26   52.519   0.247    7.81    4       36.9        6.0
   60   2   1   5 26.297  52.593   0.248    7.78    8       91.4       73.0
   61   3   2   3 26.316  52.633   0.248    7.77    8       22.0        4.2
   62   1   2   5 26.393  52.786   0.248    7.72    8       75.4       49.3
   63   2   3   3 26.477  52.954   0.249    7.66    8        0.1        0.0
   64   4   0   2 26.563  53.125   0.25     7.6     4       74.7       23.9
   65   3   1   4 26.652  53.303   0.251    7.55    8       86.8       63.8
   66   1   4   1 26.663  53.326   0.251    7.54    8       53.3       24.1
   67   0   0   6 26.715  53.43    0.251    7.51    2       30.5        2.0
   68   3   3   0 26.831  53.661   0.252    7.43    4      286.0      341.2
   69   1   3   4 26.906  53.813   0.253    7.38    8       66.7       36.9
   70   0   4   2 27.071  54.142   0.254    7.28    4       91.6       34.3
   71   3   3   1 27.228  54.456   0.256    7.19    8       44.7       16.1
   72   4   1   2 27.381  54.761   0.257    7.1     8      435.0     1508.1
   73   1   4   2 27.848  55.696   0.261    6.83    8      424.0     1378.6
   74   4   2   0 28.225  56.451   0.264    6.62    4      244.9      223.1
   75   1   1   6 28.298  56.596   0.265    6.59    8        7.1        0.4
   76   3   3   2 28.397  56.794   0.266    6.53    8       52.3       20.1
   77   4   0   3 28.524  57.048   0.267    6.47    4       91.5       30.4
   78   2   4   0 28.592  57.185   0.268    6.43    4      280.7      284.5
   79   4   2   1 28.61   57.219   0.268    6.42    8       21.1        3.2
   80   2   2   5 28.719  57.437   0.269    6.37    8       28.8        5.9
   81   2   4   1 28.974  57.947   0.271    6.24    8        2.1        0.0
   82   0   4   3 29.01   58.019   0.271    6.23    4       86.6       26.2
   83   3   2   4 29.054  58.107   0.271    6.2     8       56.1       22.0
   84   2   3   4 29.204  58.408   0.273    6.13    8       24.0        4.0
   85   4   1   3 29.305  58.611   0.274    6.09    8       17.5        2.1
   86   4   2   2 29.743  59.487   0.277    5.89    8       26.2        4.5
   87   1   4   3 29.753  59.506   0.277    5.88    8       16.5        1.8
   88   2   0   6 29.766  59.532   0.278    5.88    4        8.5        0.2
   89   0   2   6 29.885  59.77    0.279    5.82    4       30.4        3.0
   90   2   4   2 30.099  60.197   0.28     5.73    8       12.2        1.0
   91   3   1   5 30.115  60.229   0.28     5.72    8       28.2        5.1
   92   3   3   3 30.28   60.56    0.282    5.65    8       70.4       31.5
   93   1   3   5 30.35   60.7     0.282    5.63    8       46.6       13.7
   94   2   1   6 30.528  61.055   0.284    5.55    8      335.1      700.1
   95   1   2   6 30.615  61.231   0.285    5.52    8      367.7      837.7
   96   4   0   4 31.134  62.268   0.289    5.32    4      328.1      321.3
   97   4   2   3 31.577  63.153   0.293    5.15    8       25.5        3.8
   98   0   4   4 31.595  63.19    0.293    5.15    4      355.8      365.9
   99   0   0   7 31.633  63.266   0.293    5.13    2      100.6       14.6
  100   4   1   4 31.876  63.752   0.295    5.05    8        0.6        0.0
  101   2   4   3 31.92   63.84    0.296    5.03    8       29.5        4.9
  102   4   3   0 32.036  64.072   0.297    4.99    4       35.7        3.6
  103   3   4   0 32.235  64.47    0.298    4.93    4       33.1        3.0
  104   1   4   4 32.303  64.605   0.299    4.9     8       67.7       25.2
  105   3   2   5 32.352  64.705   0.299    4.89    8       28.1        4.3
  106   4   3   1 32.393  64.785   0.299    4.88    8       32.0        5.6
  107   2   3   5 32.494  64.988   0.3      4.84    8        4.0        0.1
  108   5   1   0 32.513  65.026   0.3      4.84    4       41.8        4.8
  109   3   4   1 32.59   65.181   0.301    4.81    8       27.4        4.0
  110   2   2   6 32.749  65.498   0.302    4.76    8       15.7        1.3
  111   3   3   4 32.806  65.612   0.303    4.74    8      646.2     2224.7
  112   5   1   1 32.867  65.734   0.303    4.73    8       12.0        0.8
  113   1   1   7 33.068  66.136   0.305    4.66    8       19.3        2.0
  114   1   5   0 33.187  66.375   0.306    4.63    4       24.5        1.6
  115   4   3   2 33.45   66.9     0.308    4.55    8       20.6        2.2
  116   1   5   1 33.537  67.075   0.309    4.53    8        3.8        0.1
  117   3   4   2 33.645  67.29    0.31     4.5     8       40.5        8.3
  118   5   1   2 33.917  67.834   0.312    4.42    8        5.4        0.1
  119   3   1   6 34.049  68.098   0.313    4.39    8       69.1       23.5
  120   4   2   4 34.049  68.099   0.313    4.39    8       49.0       11.8
  121   1   3   6 34.269  68.539   0.315    4.33    8       42.1        8.6
  122   4   0   5 34.318  68.636   0.315    4.31    4       47.0        5.4
  123   2   4   4 34.38   68.759   0.316    4.3     8       35.3        6.0
  124   2   0   7 34.416  68.833   0.316    4.29    4       53.7        6.9
  125   0   2   7 34.526  69.052   0.317    4.26    4       65.1       10.1
  126   1   5   2 34.577  69.155   0.317    4.25    8       17.9        1.5
  127   5   2   0 34.666  69.332   0.318    4.23    4       65.3       10.1
  128   0   4   5 34.757  69.513   0.319    4.2     4       27.5        1.8
  129   5   2   1 35.009  70.018   0.321    4.14    8       70.4       23.1
  130   4   1   5 35.025  70.05    0.321    4.14    8       84.6       33.3
  131   2   1   7 35.122  70.244   0.322    4.12    8       17.9        1.5
  132   4   3   3 35.178  70.355   0.322    4.1     8        9.9        0.5
  133   1   2   7 35.204  70.408   0.322    4.1     8       18.4        1.6
  134   2   5   0 35.238  70.477   0.323    4.09    4       75.3       13.0
  135   3   4   3 35.368  70.735   0.324    4.06    8       23.5        2.5
  136   1   4   5 35.432  70.864   0.324    4.04    8       60.0       16.3
  137   2   5   1 35.579  71.158   0.325    4.01    8       63.3       18.0
  138   5   1   3 35.634  71.267   0.326    4.0     8       11.1        0.5
  139   3   3   5 35.914  71.828   0.328    3.94    8       15.9        1.1
  140   5   2   2 36.029  72.059   0.329    3.91    8      256.9      289.9
  141   3   2   6 36.158  72.315   0.33     3.89    8       44.6        8.7
  142   1   5   3 36.28   72.56    0.331    3.86    8       12.8        0.7
  143   2   3   6 36.292  72.584   0.331    3.86    8       13.3        0.8
  144   2   5   2 36.593  73.185   0.333    3.8     8      274.6      321.7
  145   0   0   8 36.827  73.654   0.335    3.75    2      681.2      488.9
  146   4   4   0 36.999  73.998   0.336    3.72    4      251.8      132.4
  147   4   2   5 37.11   74.219   0.337    3.7     8       12.1        0.6
  148   2   2   7 37.205  74.409   0.338    3.68    8        3.4        0.0
  149   4   4   1 37.333  74.667   0.339    3.66    8        5.5        0.1
  150   2   4   5 37.428  74.857   0.34     3.64    8        9.5        0.4
  151   4   3   4 37.536  75.072   0.341    3.62    8       37.2        5.6
  152   5   2   3 37.705  75.41    0.342    3.59    8       44.8        8.1
  153   3   4   4 37.722  75.443   0.342    3.59    8        6.3        0.2
  154   5   1   4 37.981  75.962   0.344    3.55    8      323.7      417.3
  155   4   0   6 38.034  76.067   0.344    3.54    4       57.7        6.6
  156   5   3   0 38.129  76.258   0.345    3.52    4      387.7      297.3
  157   1   1   8 38.17   76.34    0.345    3.52    8       52.4       10.8
  158   2   5   3 38.259  76.518   0.346    3.5     8       30.3        3.6
  159   4   4   2 38.329  76.659   0.347    3.49    8       16.0        1.0
  160   3   1   7 38.438  76.876   0.348    3.47    8       69.7       19.0
  161   0   4   6 38.455  76.91    0.348    3.47    4       63.0        7.7
  162   5   3   1 38.46   76.92    0.348    3.47    8        8.1        0.3
  163   3   5   0 38.55   77.1     0.348    3.46    4      354.0      243.2
  164   1   5   4 38.613  77.226   0.349    3.45    8      287.5      320.0
  165   1   3   7 38.648  77.296   0.349    3.44    8       71.4       19.7
  166   4   1   6 38.713  77.426   0.35     3.43    8      354.8      485.1
  167   3   5   1 38.88   77.759   0.351    3.41    8       23.9        2.2
  168   1   4   6 39.106  78.212   0.353    3.37    8      363.4      500.5
  169   6   0   0 39.196  78.392   0.353    3.36    2      552.9      288.4
  170   2   0   8 39.446  78.891   0.355    3.33    4      134.7       33.9
  171   5   3   2 39.447  78.894   0.355    3.33    8       41.7        6.5
  172   6   0   1 39.524  79.048   0.356    3.32    4       77.5       11.2
  173   0   2   8 39.55   79.1     0.356    3.31    4      119.3       26.5
  174   3   3   6 39.571  79.143   0.356    3.31    8       55.4       11.4
  175   3   5   2 39.864  79.727   0.358    3.27    8        0.2        0.0
  176   6   1   0 39.87   79.739   0.358    3.27    4       20.3        0.8
  177   4   4   3 39.972  79.944   0.359    3.26    8       19.0        1.3
  178   5   2   4 40.01   80.02    0.359    3.25    8      105.5       40.7
  179   2   1   8 40.118  80.236   0.36     3.24    8       39.5        5.7
  180   0   6   0 40.134  80.268   0.36     3.24    2      583.4      309.4
  181   1   2   8 40.196  80.392   0.361    3.23    8       41.7        6.3
  182   6   1   1 40.196  80.393   0.361    3.23    8       32.2        3.8
  183   3   2   7 40.46   80.92    0.363    3.2     8       24.3        2.1
  184   0   6   1 40.46   80.92    0.363    3.2     4       34.4        2.1
  185   4   3   5 40.497  80.993   0.363    3.19    8       12.3        0.5
  186   6   0   2 40.504  81.008   0.363    3.19    4       51.8        4.8
  187   2   5   4 40.555  81.11    0.363    3.19    8       16.7        1.0
  188   2   3   7 40.589  81.179   0.364    3.18    8       15.7        0.9
  189   3   4   5 40.678  81.356   0.364    3.17    8       21.5        1.7
  190   4   2   6 40.731  81.463   0.365    3.17    8       25.0        2.2
  191   1   6   0 40.778  81.556   0.365    3.16    4       73.0        9.4
  192   5   1   5 40.932  81.865   0.366    3.15    8       28.9        3.0
  193   2   4   6 41.042  82.083   0.367    3.13    8       10.3        0.4
  194   5   3   3 41.078  82.155   0.367    3.13    8       26.5        2.5
  195   1   6   1 41.103  82.205   0.367    3.13    8        2.2        0.0
  196   6   1   2 41.172  82.345   0.368    3.12    8       94.3       31.2
  197   0   6   2 41.435  82.87    0.37     3.09    4       85.7       12.7
  198   3   5   3 41.491  82.981   0.37     3.09    8       63.6       14.0
  199   1   5   5 41.552  83.104   0.371    3.08    8        5.3        0.1
  200   6   2   0 41.875  83.749   0.373    3.05    4       98.3       16.6
  201   1   6   2 42.075  84.149   0.375    3.03    8       48.5        8.0
  202   2   2   8 42.12   84.241   0.375    3.03    8      266.4      241.3
  203   6   0   3 42.126  84.252   0.375    3.03    4      102.3       17.8
  204   6   2   1 42.198  84.396   0.375    3.02    8       50.5        8.7
  205   4   4   4 42.245  84.49    0.376    3.02    8        0.9        0.0
  206   4   0   7 42.279  84.559   0.376    3.01    4       98.5       16.4
  207   0   0   9 42.402  84.804   0.377    3.0     2       23.6        0.5
  208   0   4   7 42.691  85.381   0.379    2.98    4       65.5        7.2
  209   2   6   0 42.698  85.395   0.379    2.98    4      129.2       27.9
  210   6   1   3 42.79   85.58    0.38     2.97    8       44.7        6.7
  211   5   4   0 42.822  85.643   0.38     2.97    4       29.9        1.5
  212   5   2   5 42.928  85.856   0.381    2.96    8       78.7       20.6
  213   4   1   7 42.943  85.886   0.381    2.96    8        1.9        0.0
  214   2   6   1 43.02   86.04    0.381    2.95    8       24.8        2.0
  215   0   6   3 43.051  86.102   0.382    2.95    4       75.6        9.5
  216   4   5   0 43.053  86.105   0.382    2.95    4      115.4       22.0
  217   5   4   1 43.144  86.288   0.382    2.94    8       86.1       24.5
  218   6   2   2 43.166  86.332   0.382    2.94    8       41.0        5.6
  219   3   1   8 43.319  86.638   0.384    2.93    8      256.2      216.0
  220   1   4   7 43.328  86.655   0.384    2.93    8        4.5        0.1
  221   5   3   4 43.34   86.681   0.384    2.93    8      206.0      139.6
  222   4   5   1 43.375  86.75    0.384    2.93    8       61.0       12.2
  223   2   5   5 43.467  86.933   0.385    2.92    8       72.3       17.1
  224   1   3   8 43.524  87.048   0.385    2.92    8      246.7      199.3
  225   1   6   3 43.687  87.375   0.386    2.9     8       26.5        2.3
  226   1   1   9 43.702  87.404   0.386    2.9     8        2.1        0.0
  227   3   5   4 43.751  87.501   0.387    2.9     8      151.5       74.7
  228   3   3   7 43.785  87.57    0.387    2.9     8      104.7       35.7
  229   2   6   2 43.986  87.973   0.388    2.89    8       38.5        4.8
  230   4   3   6 44.053  88.106   0.389    2.88    8       20.5        1.4
  231   5   4   2 44.11   88.22    0.389    2.88    8      266.8      229.9
  232   3   4   6 44.232  88.465   0.39     2.87    8       38.2        4.7
  233   4   5   2 44.341  88.681   0.391    2.86    8      312.1      313.3
  234   6   0   4 44.382  88.764   0.391    2.86    4      219.6       77.5
  235   5   1   6 44.484  88.968   0.392    2.86    8        7.5        0.2
  236   6   2   3 44.776  89.551   0.394    2.84    8       50.8        8.2
  237   4   2   7 44.928  89.857   0.395    2.83    8       30.9        3.0
  238   2   0   9 44.948  89.897   0.395    2.83    4        8.6        0.1


  X-ray diffraction powder data (I)...X-Ray wave length =  1.78892 (angs.):

  No   H   K   L   Theta 2*Theta    d           I int   I int.n.  I p.h.n.   H(Si)
                    ( degree )   (angstrem)     *100                         *100

    1   0   0   1   4.297   8.594 11.938         76.7      1.6      1.6     5.6
    2   0   0   2   8.618  17.237  5.969         53.7      1.1      1.1     5.6
    3   1   1   0   8.653  17.306  5.94519      629.7     12.9     13.1     5.6
    4   2   0   0  12.161  24.322  4.246        554.4     11.4     11.5     5.6
    5   0   2   0  12.407  24.815  4.163        410.3      8.4      8.5     5.6
    6   0   0   3  12.99   25.979  3.97933       86.7      1.8      1.8     5.6
    7   0   2   1  13.153  26.306  3.93085       50.2      1.0      1.0     5.6
    8   2   1   0  13.678  27.357  3.78253       59.6      1.2      1.2     5.6
    9   2   1   1  14.363  28.725  3.60586      122.4      2.5      2.5     5.6
   10   1   2   1  14.522  29.043  3.56722       81.9      1.7      1.7     5.6
   11   2   1   2  16.257  32.515  3.19503     4669.6     95.9     95.9     5.6
   12   1   2   2  16.4    32.799  3.16806     4871.6    100.0    100.0     5.6
   13   0   0   4  17.44   34.879  2.9845      1072.2     22.0     22.0     5.7
   14   2   2   0  17.512  35.024  2.9726      1807.4     37.1     37.0     5.7
   15   3   1   0  19.497  38.993  2.68001     1021.2     21.0     20.8     5.7
   16   1   1   4  19.594  39.187  2.66728     1309.3     26.9     26.7     5.7
   17   1   3   0  19.82   39.64   2.63802      896.8     18.4     18.3     5.7
   18   3   1   2  21.46   42.92   2.44489       69.8      1.4      1.4     5.7
   19   2   0   4  21.49   42.979  2.44167     1088.6     22.3     22.1     5.7
   20   0   2   4  21.639  43.279  2.42557     1057.8     21.7     21.5     5.7
   21   3   2   0  22.465  44.93   2.3408       113.2      2.3      2.3     5.7
   22   1   2   4  22.551  45.103  2.3323       343.0      7.0      7.0     5.7
   23   1   3   3  24.004  48.008  2.19875       52.5      1.1      1.1     5.7
   24   0   4   0  25.45   50.899  2.0815        56.3      1.2      1.1     5.8
   25   4   1   0  25.773  51.545  2.05718       67.3      1.4      1.4     5.8
   26   2   1   5  26.297  52.593  2.01902       77.3      1.6      1.6     5.8
   27   1   2   5  26.393  52.786  2.01216       49.3      1.0      1.0     5.8
   28   3   1   4  26.652  53.303  1.99404       87.9      1.8      1.8     5.8
   29   3   3   0  26.831  53.661  1.98173      341.2      7.0      6.8     5.8
   30   4   1   2  27.381  54.761  1.94491     1508.1     31.0     30.2     5.8
   31   1   4   2  27.848  55.696  1.91481     1378.6     28.3     27.6     5.8
   32   4   2   0  28.225  56.451  1.89127      223.1      4.6      4.5     5.8
   33   2   4   0  28.592  57.185  1.869        287.7      5.9      5.7     5.8
   34   2   1   6  30.528  61.055  1.76091      700.1     14.4     13.9     5.8
   35   1   2   6  30.615  61.231  1.75635      837.7     17.2     16.6     5.8
   36   4   0   4  31.134  62.268  1.72996      321.3      6.6      6.4     5.8
   37   0   4   4  31.595  63.19   1.70728      369.7      7.6      7.3     5.9
   38   3   3   4  32.806  65.612  1.65092     2224.7     45.7     43.9     5.9
   39   4   1   5  35.025  70.05   1.55848       56.4      1.2      1.1     5.9
   40   5   2   2  36.029  72.059  1.52067      289.9      6.0      5.7     5.9
   41   2   5   2  36.593  73.185  1.50046      321.7      6.6      6.3     6.0
   42   0   0   8  36.827  73.654  1.49225      488.9     10.0      9.5     6.0
   43   4   4   0  36.999  73.998  1.4863       132.4      2.7      2.6     6.0
   44   5   1   4  37.981  75.962  1.45345      417.3      8.6      8.1     6.0
   45   5   3   0  38.129  76.258  1.44866      297.3      6.1      5.7     6.0
   46   3   5   0  38.55   77.1    1.43527      243.2      5.0      4.7     6.0
   47   1   5   4  38.613  77.226  1.4333       320.0      6.6      6.2     6.0
   48   4   1   6  38.713  77.426  1.43018      485.1     10.0      9.4     6.0
   49   1   4   6  39.106  78.212  1.41808      500.5     10.3      9.6     6.0
   50   6   0   0  39.196  78.392  1.41533      288.4      5.9      5.6     6.0
   51   0   2   8  39.55   79.1    1.40473       49.1      1.0      0.9     6.0
   52   0   6   0  40.134  80.268  1.38767      315.0      6.5      6.0     6.0
   53   2   2   8  42.12   84.241  1.33364      259.1      5.3      4.9     6.1
   54   3   1   8  43.319  86.638  1.30377      355.7      7.3      6.7     6.1
   55   1   3   8  43.524  87.048  1.29885      199.3      4.1      3.8     6.1
   56   3   5   4  43.751  87.501  1.29347       74.7      1.5      1.4     6.2
   57   5   4   2  44.11   88.22   1.28507      229.9      4.7      4.3     6.2
   58   4   5   2  44.341  88.681  1.27977      313.3      6.4      5.9     6.2
   59   6   0   4  44.382  88.764  1.27882       77.5      1.6      1.5     6.2

Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)