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       ***
                  ***********************
CHALCOMENITE

1, syn, f-chalcomenite

CuSeO(3).2[H(2)O]


Orthorhombic  P 2(1)2(1)2(1)  Z = 4

P2(1)2(1)2(1)

7 .6 .1991

Ref.Str.:

         Zemann A., Zemann J. (1962)

         * Acta Cryst., 15, 698

                   Initial data from BDM-file 

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

             a =   6.671    alpha =   90.0 
             b =   9.193    beta  =   90.0 
             c =   7.384    gamma =   90.0 

    Unit cell volume (cub. angs.) =   452.83

    Molar volume ( cub.cm/mol.) =    68.19

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

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

   1 0.516   0.153   0.214    0.0    Cu    = 1.00
   2 0.731   0.392   0.4      0.0    Se    = 1.00
   3 0.251   0.222   0.732    0.0    O     = 1.00
   4 0.987   0.392   0.527    0.0    O     = 1.00
   5 0.27    0.064   0.13     0.0    O     = 1.00
   6 0.06    0.287   0.034    0.0    H(2)O = 1.00
   7 0.286   0.452   0.295    0.0    H(2)O = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.516      0.153      0.214 
     2       2     0.731      0.392      0.4   
     3       3     0.251      0.222      0.732 
     4       4     0.987      0.392      0.527 
     5       5     0.27       0.064      0.13  
     6       6     0.06       0.287      0.034 
     7       7     0.286      0.452      0.295 
     8       1     0.984      0.847      0.714 
     9       2     0.769      0.608      0.9   
    10       3     0.249      0.778      0.232 
    11       4     0.513      0.608      0.027 
    12       5     0.23       0.936      0.63  
    13       6     0.44       0.713      0.534 
    14       7     0.214      0.548      0.795 
    15       1     0.484      0.653      0.286 
    16       2     0.269      0.892      0.1   
    17       3     0.749      0.722      0.768 
    18       4     0.013      0.892      0.973 
    19       5     0.73       0.564      0.37  
    20       6     0.94       0.787      0.466 
    21       7     0.714      0.952      0.205 
    22       1     0.016      0.347      0.786 
    23       2     0.231      0.108      0.6   
    24       3     0.751      0.278      0.268 
    25       4     0.487      0.108      0.473 
    26       5     0.77       0.436      0.87  
    27       6     0.56       0.213      0.966 
    28       7     0.786      0.048      0.705 


X-ray density (g/cm cub.)   =      3.32

MU (1/cm) =     169.284    Mass attenuation coefficient (cm**2/g) =     50.963

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

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

    1    Cu                  2.976        5
                                                 1.9358       5
                                                 2.2723       7
                                                 1.9842       3
                                                 1.9662       4
                                                 1.9349       6
    2    Se                  2.628        3
                                                 1.9483       4
                                                 1.5967       5
                                                 1.4374       3
    3    O                   3.432        7
                                                 2.7992       4
                                                 3.2806       5
                                                 2.6369       6
                                                 2.7385       5
                                                 3.0428       7
                                                 2.6897       4
                                                 2.691        6
    4    O                   3.432        6
                                                 2.7992       3
                                                 2.6865       7
                                                 2.875        7
                                                 2.6045       5
                                                 2.6897       3
                                                 2.9451       5
    5    O                   3.432        7
                                                 3.2806       3
                                                 2.5822       6
                                                 2.7385       3
                                                 2.6045       4
                                                 3.1843       7
                                                 2.9451       4
                                                 2.6618       6
    6    H(2)O               3.6          8
                                                 2.6369       3
                                                 2.5822       5
                                                 2.8789       7
                                                 3.1507       7
                                                 2.691        3
                                                 2.6618       5
                                                 3.441        6
                                                 3.441        6
    7    H(2)O               3.6          7
                                                 2.6865       4
                                                 2.8789       6
                                                 3.0428       3
                                                 2.8751       4
                                                 3.1507       6
                                                 3.1843       5
                                                 3.4958       3

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

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

    1   0   1   1  7.689  15.379   0.087  108.76    4       32.1      218.4
    2   1   1   0  8.202  16.404   0.093   95.32    4       93.7     1631.9
    3   1   0   1  8.952  17.904   0.101   79.66    4      115.8     2083.1
    4   0   2   0  9.647  19.294   0.109   68.3     2       12.4       10.2
    5   1   1   1 10.18   20.359   0.115   61.12    8       62.2      923.8
    6   0   2   1 11.385  22.769   0.128   48.44    4       16.0       24.2
    7   1   2   0 11.742  23.484   0.132   45.41    4      116.4     1200.1
    8   0   0   2 12.042  24.085   0.135   43.07    2       54.2      123.5
    9   0   1   2 12.993  25.986   0.146   36.71    4      138.4     1371.2
   10   1   2   1 13.22   26.44    0.148   35.39    8       83.9      970.8
   11   2   0   0 13.352  26.704   0.15    34.65    2       44.2       65.9
   12   1   0   2 13.795  27.591   0.155   32.33    4      122.9      952.7
   13   2   1   0 14.221  28.442   0.159   30.31    4       40.7       98.0
   14   1   1   2 14.64   29.28    0.164   28.49    8       46.7      242.0
   15   2   0   1 14.679  29.358   0.164   28.33    4        2.8        0.4
   16   2   1   1 15.48   30.959   0.173   25.28    8       71.3      501.9
   17   0   2   2 15.522  31.043   0.174   25.13    4       26.1       33.4
   18   0   3   1 15.793  31.585   0.177   24.21    4       99.9      471.8
   19   1   3   0 16.059  32.117   0.18    23.35    4       52.1      123.6
   20   2   2   0 16.579  33.157   0.185   21.8     4       75.7      243.7
   21   1   2   2 16.945  33.89    0.189   20.79    8       54.3      239.1
   22   1   3   1 17.196  34.392   0.192   20.13    8       27.2       58.2
   23   2   2   1 17.686  35.372   0.197   18.93    8      153.1     1732.1
   24   2   0   2 18.133  36.266   0.202   17.93    4       36.9       47.6
   25   2   1   2 18.802  37.605   0.209   16.55    8       89.3      514.9
   26   0   1   3 18.903  37.807   0.21    16.36    4       17.1        9.3
   27   0   3   2 19.067  38.134   0.212   16.05    4       61.0      116.5
   28   1   0   3 19.486  38.972   0.217   15.3     4       62.4      116.4
   29   0   4   0 19.582  39.164   0.218   15.13    2      145.8      313.5
   30   2   3   0 19.959  39.918   0.222   14.5     4        0.3        0.0
   31   1   1   3 20.117  40.234   0.223   14.25    8       58.5      190.4
   32   1   3   2 20.272  40.544   0.225   14.01    8        2.6        0.4
   33   0   4   1 20.55   41.099   0.228   13.59    4       66.7      117.8
   34   2   2   2 20.7    41.4     0.229   13.37    8       22.7       26.9
   35   1   4   0 20.762  41.525   0.23    13.28    4       71.9      133.9
   36   0   2   3 20.793  41.586   0.23    13.24    4      130.3      438.7
   37   3   1   0 20.879  41.757   0.231   13.12    4       94.1      226.7
   38   2   3   1 20.912  41.824   0.232   13.07    8       35.3       63.6
   39   3   0   1 21.209  42.418   0.235   12.66    4       47.6       55.9
   40   1   4   1 21.686  43.372   0.24    12.05    8       76.8      277.2
   41   3   1   1 21.799  43.597   0.241   11.91    8       41.3       79.3
   42   1   2   3 21.919  43.839   0.242   11.76    8       39.2       70.3
   43   3   2   0 22.632  45.264   0.25    10.94    4      136.4      396.9
   44   2   0   3 22.888  45.776   0.252   10.67    4        6.6        0.9
   45   0   4   2 23.253  46.506   0.256   10.29    4        7.7        1.2
   46   2   1   3 23.444  46.889   0.258   10.1     8       75.1      222.5
   47   3   2   1 23.497  46.993   0.259   10.05    8       61.0      146.0
   48   2   3   2 23.582  47.163   0.26     9.97    8        3.9        0.6
   49   0   3   3 23.666  47.332   0.261    9.89    4       21.8        9.2
   50   3   0   2 23.852  47.704   0.262    9.71    4      104.0      205.1
   51   2   4   0 24.018  48.035   0.264    9.56    4        9.6        1.7
   52   1   4   2 24.288  48.577   0.267    9.32    8       90.0      294.5
   53   3   1   2 24.391  48.783   0.268    9.23    8       44.5       71.2
   54   0   0   4 24.662  49.325   0.271    9.0     2        9.9        0.9
   55   1   3   3 24.688  49.377   0.271    8.98    8      105.4      389.5
   56   2   4   1 24.845  49.691   0.273    8.85    8       42.1       61.1
   57   2   2   3 25.056  50.112   0.275    8.69    8        9.2        2.9
   58   0   1   4 25.189  50.377   0.276    8.58    4       26.9       12.2
   59   3   3   0 25.34   50.681   0.278    8.47    4       83.6      115.5
   60   0   5   1 25.578  51.156   0.28     8.29    4       15.4        3.8
   61   1   0   4 25.655  51.31    0.281    8.23    4       70.2       79.2
   62   1   5   0 25.758  51.516   0.282    8.16    4       91.7      133.7
   63   3   2   2 25.959  51.918   0.284    8.01    8       50.0       78.2
   64   3   3   1 26.137  52.275   0.286    7.89    8        6.7        1.4
   65   1   1   4 26.167  52.333   0.286    7.87    8      110.7      376.3
   66   1   5   1 26.546  53.092   0.29     7.62    8       44.8       59.5
   67   0   2   4 26.722  53.444   0.292    7.5     4       60.8       54.2
   68   2   4   2 27.218  54.436   0.297    7.19    8       90.5      229.9
   69   0   4   3 27.294  54.588   0.298    7.15    4       28.9       11.7
   70   4   0   0 27.508  55.015   0.3      7.02    2      214.9      316.3
   71   2   3   3 27.587  55.174   0.301    6.98    8       54.8       81.6
   72   1   2   4 27.662  55.324   0.301    6.93    8       74.6      150.6
   73   3   0   3 27.829  55.658   0.303    6.84    4       85.6       97.7
   74   0   5   2 27.906  55.812   0.304    6.8     4       83.3       92.1
   75   4   1   0 27.996  55.992   0.305    6.75    4       20.8        5.7
   76   1   4   3 28.221  56.441   0.307    6.63    8       30.8       24.5
   77   4   0   1 28.262  56.524   0.307    6.6     4       63.0       51.1
   78   3   1   3 28.313  56.627   0.308    6.58    8       61.7       97.8
   79   3   3   2 28.434  56.867   0.309    6.51    8       35.9       32.7
   80   2   0   4 28.484  56.968   0.31     6.49    4      134.6      229.2
   81   2   5   0 28.58   57.16    0.311    6.44    4       27.4        9.4
   82   4   1   1 28.741  57.483   0.312    6.36    8       43.8       47.6
   83   3   4   0 28.816  57.632   0.313    6.32    4       33.5       13.8
   84   1   5   2 28.82   57.64    0.313    6.32    8       54.5       73.2
   85   2   1   4 28.961  57.922   0.314    6.25    8       69.9      119.0
   86   0   3   4 29.152  58.305   0.316    6.16    4       45.3       24.6
   87   2   5   1 29.316  58.632   0.318    6.08    8       33.9       27.3
   88   4   2   0 29.428  58.856   0.319    6.03    4        4.4        0.2
   89   3   4   1 29.549  59.097   0.32     5.97    8       54.4       69.0
   90   3   2   3 29.736  59.471   0.322    5.89    8       23.9       13.2
   91   1   3   4 30.042  60.084   0.325    5.76    8       29.4       19.3
   92   4   2   1 30.151  60.302   0.326    5.71    8       24.1       13.0
   93   0   6   0 30.181  60.363   0.326    5.7     2       15.5        1.3
   94   2   2   4 30.364  60.729   0.328    5.62    8       11.7        3.0
   95   4   0   2 30.451  60.902   0.329    5.58    4       52.2       29.7
   96   2   4   3 30.892  61.784   0.333    5.41    8       72.3      110.2
   97   0   6   1 30.894  61.788   0.333    5.41    4       22.9        5.5
   98   4   1   2 30.91   61.819   0.333    5.4     8       91.5      176.5
   99   1   6   0 31.053  62.106   0.335    5.35    4       31.3       10.2
  100   2   5   2 31.46   62.919   0.339    5.2     8       85.9      149.7
  101   0   5   3 31.529  63.058   0.339    5.17    4       54.9       30.4
  102   3   4   2 31.683  63.366   0.341    5.12    8       91.2      166.2
  103   4   3   0 31.725  63.45    0.341    5.1     4       26.9        7.2
  104   1   6   1 31.754  63.508   0.342    5.09    8       85.5      145.3
  105   0   1   5 31.889  63.778   0.343    5.04    4       97.4       93.3
  106   3   3   3 32.019  64.039   0.344    5.0     8       91.6      163.8
  107   4   2   2 32.262  64.524   0.346    4.92    8       39.2       29.4
  108   1   0   5 32.291  64.581   0.347    4.91    4       31.4        9.5
  109   0   4   4 32.358  64.716   0.347    4.89    4       32.7       10.2
  110   1   5   3 32.38   64.759   0.348    4.88    8       30.3       17.5
  111   4   3   1 32.418  64.835   0.348    4.87    8       68.8       90.0
  112   2   3   4 32.623  65.245   0.35     4.8     8       95.0      169.0
  113   1   1   5 32.734  65.469   0.351    4.77    8       31.8       18.8
  114   3   0   4 32.841  65.683   0.352    4.73    4       22.3        4.6
  115   3   5   0 32.93   65.859   0.353    4.71    4       53.8       26.6
  116   0   6   2 32.978  65.955   0.353    4.69    4       76.5       53.5
  117   1   4   4 33.197  66.394   0.355    4.63    8       56.6       57.9
  118   0   2   5 33.219  66.439   0.356    4.62    4       22.5        4.5
  119   3   1   4 33.281  66.563   0.356    4.6     8       73.5       96.8
  120   2   6   0 33.59   67.179   0.359    4.51    4      123.8      135.0
  121   3   5   1 33.609  67.219   0.359    4.51    8       43.6       33.5
  122   1   6   2 33.809  67.618   0.361    4.45    8       71.7       89.2
  123   4   0   3 33.911  67.822   0.362    4.42    4       12.8        1.4
  124   1   2   5 34.048  68.095   0.363    4.39    8       70.5       84.9
  125   2   6   1 34.263  68.526   0.365    4.33    8       61.7       64.4
  126   4   1   3 34.344  68.689   0.366    4.31    8       33.7       19.0
  127   4   3   2 34.452  68.904   0.367    4.28    8       65.0       70.5
  128   3   2   4 34.584  69.169   0.368    4.25    8       51.8       44.5
  129   2   0   5 34.78   69.56    0.37     4.2     4       46.6       17.8
  130   4   4   0 34.796  69.593   0.37     4.19    4      117.5      113.0
  131   2   5   3 34.866  69.731   0.371    4.18    8       57.4       53.7
  132   3   4   3 35.078  70.155   0.373    4.13    8       62.3       62.4
  133   2   1   5 35.208  70.416   0.374    4.1     8       18.8        5.6
  134   0   3   5 35.38   70.76    0.376    4.06    4       65.6       34.1
  135   4   4   1 35.459  70.918   0.377    4.04    8       58.8       54.5
  136   3   5   2 35.61   71.221   0.378    4.0     8       43.1       29.1
  137   4   2   3 35.629  71.258   0.378    4.0     8       99.0      152.8
  138   2   4   4 35.655  71.31    0.378    3.99    8      111.3      193.1
  139   5   1   0 35.689  71.378   0.379    3.99    4       38.7       11.7
  140   5   0   1 35.922  71.844   0.381    3.94    4      109.9       92.7
  141   1   3   5 36.185  72.371   0.383    3.88    8       59.5       53.5
  142   2   6   2 36.248  72.495   0.384    3.87    8       66.4       66.5
  143   0   5   4 36.249  72.498   0.384    3.87    4       56.4       24.0
  144   0   6   3 36.312  72.625   0.384    3.85    4      101.0       76.7
  145   5   1   1 36.344  72.689   0.385    3.85    8       67.5       68.4
  146   2   2   5 36.479  72.958   0.386    3.82    8       46.7       32.5
  147   0   7   1 36.565  73.13    0.387    3.8     4       84.8       53.4
  148   3   3   4 36.708  73.417   0.388    3.78    8        9.0        1.2
  149   1   7   0 36.712  73.423   0.388    3.77    4       16.6        2.0
  150   5   2   0 36.953  73.907   0.39     3.73    4       26.2        5.0
  151   1   5   4 37.047  74.093   0.391    3.71    8       92.9      124.9
  152   1   6   3 37.109  74.219   0.392    3.7     8       68.4       67.5
  153   1   7   1 37.36   74.72    0.394    3.65    8       59.6       50.7
  154   4   4   2 37.416  74.833   0.394    3.64    8        8.9        1.1
  155   5   2   1 37.6    75.2     0.396    3.61    8       63.4       56.6
  156   3   6   0 37.627  75.255   0.396    3.61    4       56.7       22.6
  157   4   3   3 37.729  75.457   0.397    3.59    8       18.9        5.0
  158   5   0   2 37.87   75.741   0.398    3.57    4       59.1       24.3
  159   3   6   1 38.27   76.541   0.402    3.5     8       93.2      118.5
  160   5   1   2 38.285  76.569   0.402    3.5     8       36.3       18.0
  161   0   4   5 38.315  76.631   0.402    3.49    4       12.7        1.1
  162   4   0   4 38.495  76.99    0.404    3.46    4        1.4        0.0
  163   0   7   2 38.501  77.002   0.404    3.46    4       19.0        2.4
  164   2   3   5 38.561  77.123   0.405    3.45    8       51.8       36.2
  165   4   5   0 38.577  77.155   0.405    3.45    4        1.2        0.0
  166   0   0   6 38.749  77.497   0.406    3.43    2       73.7       18.1
  167   3   0   5 38.766  77.531   0.406    3.42    4       36.3        8.8
  168   3   5   3 38.848  77.696   0.407    3.41    8       39.0       20.2
  169   4   1   4 38.907  77.814   0.408    3.4     8       39.4       20.6
  170   5   3   0 39.027  78.054   0.409    3.39    4        4.5        0.1
  171   2   7   0 39.076  78.153   0.409    3.38    4       14.9        1.5
  172   1   4   5 39.098  78.196   0.409    3.38    8       58.4       45.0
  173   0   1   6 39.16   78.32    0.41     3.37    4        3.5        0.1
  174   3   1   5 39.177  78.354   0.41     3.36    8       49.2       31.8
  175   4   5   1 39.215  78.431   0.41     3.36    8       22.4        6.6
  176   1   7   2 39.283  78.566   0.411    3.35    8       30.5       12.2
  177   2   5   4 39.405  78.809   0.412    3.33    8       42.3       23.3
  178   2   6   3 39.466  78.932   0.413    3.32    8       62.3       50.4
  179   5   2   2 39.519  79.039   0.413    3.32    8       55.0       39.2
  180   1   0   6 39.529  79.058   0.413    3.32    4       63.8       26.3
  181   3   4   4 39.608  79.215   0.414    3.31    8       43.1       24.0
  182   5   3   1 39.663  79.325   0.414    3.3     8       29.2       10.9
  183   2   7   1 39.712  79.424   0.415    3.29    8       43.7       24.5
  184   1   1   6 39.938  79.876   0.417    3.26    8       63.8       51.8
  185   4   2   4 40.136  80.273   0.418    3.24    8       61.0       47.1
  186   3   6   2 40.18   80.36    0.419    3.23    8       42.6       22.9
  187   0   2   6 40.387  80.774   0.421    3.21    4        1.7        0.0
  188   3   2   5 40.404  80.808   0.421    3.21    8       89.6      100.3
  189   4   4   3 40.605  81.21    0.422    3.18    8       30.9       11.9
  190   0   6   4 40.794  81.589   0.424    3.16    4       69.9       30.1
  191   5   0   3 41.049  82.097   0.426    3.13    4        2.8        0.0
  192   4   5   2 41.113  82.226   0.427    3.13    8       62.4       47.4
  193   1   2   6 41.16   82.319   0.427    3.12    8       34.1       14.1
  194   2   4   5 41.422  82.844   0.429    3.09    8       23.5        6.7
  195   5   1   3 41.454  82.909   0.43     3.09    8       51.9       32.5
  196   5   3   2 41.556  83.111   0.431    3.08    8       40.3       19.6
  197   1   6   4 41.565  83.13    0.431    3.08    8       35.4       15.1
  198   2   7   2 41.604  83.209   0.431    3.08    8       43.4       22.6
  199   0   7   3 41.667  83.334   0.432    3.07    4       28.3        4.8
  200   2   0   6 41.847  83.695   0.433    3.05    4       57.5       19.7
  201   5   4   0 41.88   83.759   0.433    3.05    4       52.8       16.6
  202   0   5   5 41.991  83.981   0.434    3.04    4       97.7       56.6
  203   0   8   0 42.092  84.183   0.435    3.03    2       46.4        6.4
  204   4   3   4 42.166  84.333   0.436    3.02    8       37.5       16.6
  205   2   1   6 42.252  84.504   0.436    3.02    8       61.6       44.6
  206   0   3   6 42.415  84.83    0.438    3.0     4       35.3        7.3
  207   3   3   5 42.432  84.863   0.438    3.0     8       71.4       59.7
  208   1   7   3 42.435  84.87    0.438    3.0     8       78.8       72.7
  209   5   4   1 42.506  85.012   0.439    2.99    8       65.2       49.6
  210   5   2   3 42.668  85.335   0.44     2.98    8       32.4       12.2
  211   0   8   1 42.718  85.435   0.44     2.98    4      102.6       61.2
  212   1   5   5 42.758  85.515   0.441    2.97    8       27.5        8.8
  213   1   8   0 42.859  85.717   0.442    2.97    4       54.1       16.9
  214   3   7   0 42.936  85.872   0.442    2.96    4        4.6        0.1
  215   4   6   0 43.054  86.109   0.443    2.95    4        4.5        0.1
  216   1   3   6 43.181  86.362   0.444    2.94    8       34.4       13.6
  217   3   5   4 43.259  86.517   0.445    2.93    8       85.2       83.2
  218   3   6   3 43.319  86.638   0.445    2.93    8       33.8       13.1
  219   2   2   6 43.462  86.924   0.447    2.92    8        5.9        0.4
  220   1   8   1 43.483  86.967   0.447    2.92    8       51.3       30.0
  221   3   7   1 43.561  87.122   0.447    2.91    8       62.7       44.6
  222   4   6   1 43.679  87.358   0.448    2.91    8       20.8        4.9
  223   6   0   0 43.852  87.705   0.45     2.89    2       17.1        0.8
  224   2   6   4 43.865  87.729   0.45     2.89    8        7.8        0.7
  225   4   0   5 44.162  88.324   0.452    2.87    4       13.4        1.0
  226   4   5   3 44.242  88.485   0.453    2.87    8       52.6       31.0
  227   6   1   0 44.255  88.51    0.453    2.87    4       59.6       19.9
  228   5   4   2 44.38   88.76    0.454    2.86    8       56.1       35.1
  229   6   0   1 44.476  88.952   0.455    2.86    4       18.8        2.0
  230   4   1   5 44.564  89.129   0.455    2.85    8       72.5       58.4
  231   0   8   2 44.591  89.181   0.456    2.85    4       14.2        1.1
  232   5   3   3 44.681  89.363   0.456    2.84    8       66.5       49.0
  233   2   7   3 44.73   89.46    0.457    2.84    8       11.1        1.4
  234   6   1   1 44.878  89.757   0.458    2.83    8       25.0        6.9
  235   4   4   4 44.987  89.973   0.459    2.83    8       20.2        4.5


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (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   1   1   7.689  15.379  5.75688      218.4     10.5     10.5     5.6
    2   1   1   0   8.202  16.404  5.39922     1631.9     78.3     78.4     5.6
    3   1   0   1   8.952  17.904  4.95004     2083.1    100.0    100.0     5.6
    4   1   1   1  10.18   20.359  4.35837      923.8     44.3     44.3     5.6
    5   0   2   1  11.385  22.769  3.90221       24.2      1.2      1.2     5.6
    6   1   2   0  11.742  23.484  3.78501     1200.1     57.6     57.4     5.6
    7   0   0   2  12.042  24.085  3.692        123.5      5.9      5.9     5.6
    8   0   1   2  12.993  25.986  3.42603     1371.2     65.8     65.4     5.6
    9   1   2   1  13.22   26.44   3.36827      970.8     46.6     46.3     5.6
   10   2   0   0  13.352  26.704  3.3355        65.9      3.2      3.1     5.6
   11   1   0   2  13.795  27.591  3.23029      952.7     45.7     45.4     5.6
   12   2   1   0  14.221  28.442  3.13549       98.0      4.7      4.7     5.6
   13   1   1   2  14.64   29.28   3.04761      242.0     11.6     11.5     5.6
   14   2   1   1  15.48   30.959  2.88607      501.9     24.1     23.9     5.6
   15   0   2   2  15.522  31.043  2.87844       33.4      1.6      1.6     5.6
   16   0   3   1  15.793  31.585  2.83029      471.8     22.6     22.4     5.6
   17   1   3   0  16.059  32.117  2.7846       123.6      5.9      5.9     5.6
   18   2   2   0  16.579  33.157  2.69961      243.7     11.7     11.6     5.6
   19   1   2   2  16.945  33.89   2.64291      239.1     11.5     11.3     5.7
   20   1   3   1  17.196  34.392  2.60549       58.2      2.8      2.8     5.7
   21   2   2   1  17.686  35.372  2.53547     1732.1     83.1     82.0     5.7
   22   2   0   2  18.133  36.266  2.47502       47.6      2.3      2.3     5.7
   23   2   1   2  18.802  37.605  2.38992      514.9     24.7     24.3     5.7
   24   0   3   2  19.067  38.134  2.35796      116.5      5.6      5.5     5.7
   25   1   0   3  19.486  38.972  2.30917      116.4      5.6      5.5     5.7
   26   0   4   0  19.582  39.164  2.29825      313.5     15.0     14.8     5.7
   27   1   1   3  20.117  40.234  2.2396       190.4      9.1      9.0     5.7
   28   0   4   1  20.55   41.099  2.19441      117.8      5.7      5.5     5.7
   29   2   2   2  20.7    41.4    2.17919       26.9      1.3      1.3     5.7
   30   1   4   0  20.762  41.525  2.17291      133.9      6.4      6.3     5.7
   31   0   2   3  20.793  41.586  2.16983      438.7     21.1     20.6     5.7
   32   3   1   0  20.879  41.757  2.16134      226.7     10.9     10.7     5.7
   33   2   3   1  20.912  41.824  2.15807       63.6      3.1      3.0     5.7
   34   3   0   1  21.209  42.418  2.12921       55.9      2.7      2.6     5.7
   35   1   4   1  21.686  43.372  2.08453      277.2     13.3     13.0     5.7
   36   3   1   1  21.799  43.597  2.0743        79.3      3.8      3.7     5.7
   37   1   2   3  21.919  43.839  2.06342       70.3      3.4      3.3     5.7
   38   3   2   0  22.632  45.264  2.00173      396.9     19.1     18.6     5.7
   39   2   1   3  23.444  46.889  1.93607      222.5     10.7     10.4     5.7
   40   3   2   1  23.497  46.993  1.932        146.0      7.0      6.8     5.7
   41   3   0   2  23.852  47.704  1.90485      205.1      9.8      9.6     5.7
   42   1   4   2  24.288  48.577  1.87265      294.5     14.1     13.8     5.7
   43   3   1   2  24.391  48.783  1.86523       71.2      3.4      3.3     5.7
   44   1   3   3  24.688  49.377  1.84418      389.5     18.7     18.2     5.7
   45   2   4   1  24.845  49.691  1.83325       61.1      2.9      2.9     5.7
   46   3   3   0  25.34   50.681  1.79974      115.5      5.5      5.4     5.8
   47   1   0   4  25.655  51.31   1.77914       79.2      3.8      3.7     5.8
   48   1   5   0  25.758  51.516  1.77251      133.7      6.4      6.2     5.8
   49   3   2   2  25.959  51.918  1.75973       78.2      3.8      3.6     5.8
   50   1   1   4  26.167  52.333  1.74673      376.3     18.1     17.5     5.8
   51   1   5   1  26.546  53.092  1.72355       59.5      2.9      2.8     5.8
   52   0   2   4  26.722  53.444  1.71302       54.2      2.6      2.5     5.8
   53   2   4   2  27.218  54.436  1.68414      229.9     11.0     10.7     5.8
   54   4   0   0  27.508  55.015  1.66775      316.3     15.2     14.7     5.8
   55   2   3   3  27.587  55.174  1.66333       81.6      3.9      3.8     5.8
   56   1   2   4  27.662  55.324  1.65919      150.6      7.2      7.0     5.8
   57   3   0   3  27.829  55.658  1.65001       97.7      4.7      4.5     5.8
   58   0   5   2  27.906  55.812  1.64581       92.1      4.4      4.3     5.8
   59   1   4   3  28.221  56.441  1.62896       24.5      1.2      1.1     5.8
   60   4   0   1  28.262  56.524  1.62677       51.1      2.5      2.4     5.8
   61   3   1   3  28.313  56.627  1.62406       97.8      4.7      4.5     5.8
   62   3   3   2  28.434  56.867  1.61776       32.7      1.6      1.5     5.8
   63   2   0   4  28.484  56.968  1.61514      229.2     11.0     10.6     5.8
   64   4   1   1  28.741  57.483  1.60189       47.6      2.3      2.2     5.8
   65   1   5   2  28.82   57.64   1.5979        87.0      4.2      4.0     5.8
   66   2   1   4  28.961  57.922  1.59078      119.0      5.7      5.5     5.8
   67   0   3   4  29.152  58.305  1.58124       24.6      1.2      1.1     5.8
   68   2   5   1  29.316  58.632  1.57321       27.3      1.3      1.3     5.8
   69   3   4   1  29.549  59.097  1.56192       69.0      3.3      3.2     5.8
   70   4   0   2  30.451  60.902  1.51988       29.7      1.4      1.4     5.8
   71   4   1   2  30.91   61.819  1.49952      292.2     14.0     13.4     5.8
   72   2   5   2  31.46   62.919  1.47592      149.7      7.2      6.9     5.9
   73   0   5   3  31.529  63.058  1.473         30.4      1.5      1.4     5.9
   74   3   4   2  31.683  63.366  1.46659      166.2      8.0      7.6     5.9
   75   1   6   1  31.754  63.508  1.46366      152.5      7.3      7.0     5.9
   76   0   1   5  31.889  63.778  1.45811       93.3      4.5      4.3     5.9
   77   3   3   3  32.019  64.039  1.45279      163.8      7.9      7.5     5.9
   78   4   2   2  32.262  64.524  1.44304       38.9      1.9      1.8     5.9
   79   1   5   3  32.38   64.759  1.43836       27.7      1.3      1.3     5.9
   80   4   3   1  32.418  64.835  1.43685       90.0      4.3      4.1     5.9
   81   2   3   4  32.623  65.245  1.42882      169.0      8.1      7.7     5.9
   82   3   5   0  32.93   65.859  1.41697       26.6      1.3      1.2     5.9
   83   0   6   2  32.978  65.955  1.41515       53.5      2.6      2.4     5.9
   84   1   4   4  33.197  66.394  1.40685       62.5      3.0      2.8     5.9
   85   3   1   4  33.281  66.563  1.4037        96.8      4.6      4.4     5.9
   86   2   6   0  33.59   67.179  1.3923       168.5      8.1      7.7     5.9
   87   1   6   2  33.809  67.618  1.38434       89.2      4.3      4.1     5.9
   88   1   2   5  34.048  68.095  1.37579       84.9      4.1      3.9     5.9
   89   2   6   1  34.263  68.526  1.36819       64.4      3.1      2.9     5.9
   90   4   3   2  34.452  68.904  1.3616        70.5      3.4      3.2     5.9
   91   3   2   4  34.584  69.169  1.35704       44.5      2.1      2.0     5.9
   92   4   4   0  34.796  69.593  1.3498       130.8      6.3      5.9     5.9
   93   2   5   3  34.866  69.731  1.34746       53.7      2.6      2.4     5.9
   94   3   4   3  35.078  70.155  1.34035       62.4      3.0      2.8     5.9
   95   0   3   5  35.38   70.76   1.33036       34.1      1.6      1.5     5.9
   96   4   4   1  35.459  70.918  1.3278        54.5      2.6      2.5     5.9
   97   2   4   4  35.655  71.31   1.32145      375.0     18.0     16.9     5.9
   98   5   0   1  35.922  71.844  1.31294       92.7      4.4      4.2     5.9
   99   1   3   5  36.185  72.371  1.30467       53.5      2.6      2.4     5.9
  100   2   6   2  36.248  72.495  1.30275       90.5      4.3      4.1     5.9
  101   0   6   3  36.312  72.625  1.30074       76.7      3.7      3.5     6.0
  102   5   1   1  36.344  72.689  1.29975       68.4      3.3      3.1     6.0
  103   2   2   5  36.479  72.958  1.29561       32.5      1.6      1.5     6.0
  104   0   7   1  36.565  73.13   1.29299       53.4      2.6      2.4     6.0
  105   1   5   4  37.047  74.093  1.27855      124.9      6.0      5.6     6.0
  106   1   6   3  37.109  74.219  1.27669       67.5      3.2      3.0     6.0
  107   1   7   1  37.36   74.72   1.26937       50.7      2.4      2.3     6.0
  108   5   2   1  37.6    75.2    1.26245       79.2      3.8      3.6     6.0
  109   5   0   2  37.87   75.741  1.25478       24.3      1.2      1.1     6.0
  110   3   6   1  38.27   76.541  1.24365      136.5      6.6      6.1     6.0
  111   2   3   5  38.561  77.123  1.2357        36.2      1.7      1.6     6.0
  112   0   0   6  38.749  77.497  1.23067       26.9      1.3      1.2     6.0
  113   1   4   5  39.098  78.196  1.22141       46.4      2.2      2.1     6.0
  114   3   1   5  39.177  78.354  1.21934       31.8      1.5      1.4     6.0
  115   2   5   4  39.405  78.809  1.21343       23.3      1.1      1.0     6.0
  116   2   6   3  39.466  78.932  1.21185       50.4      2.4      2.2     6.0
  117   5   2   2  39.519  79.039  1.21049       65.5      3.1      2.9     6.0
  118   3   4   4  39.608  79.215  1.20823       24.0      1.2      1.1     6.0
  119   2   7   1  39.712  79.424  1.20558       24.5      1.2      1.1     6.0
  120   1   1   6  39.938  79.876  1.19989       51.8      2.5      2.3     6.0
  121   4   2   4  40.136  80.273  1.19496       47.1      2.3      2.1     6.0
  122   3   6   2  40.18   80.36   1.19388       22.9      1.1      1.0     6.0
  123   3   2   5  40.404  80.808  1.18838      100.3      4.8      4.4     6.1
  124   0   6   4  40.794  81.589  1.17898       30.1      1.4      1.3     6.1
  125   4   5   2  41.113  82.226  1.17144       47.4      2.3      2.1     6.1
  126   5   1   3  41.454  82.909  1.16352       32.5      1.6      1.4     6.1
  127   5   3   2  41.556  83.111  1.1612        34.6      1.7      1.5     6.1
  128   2   7   2  41.604  83.209  1.16009       22.6      1.1      1.0     6.1
  129   0   5   5  41.991  83.981  1.15138       56.6      2.7      2.5     6.1
  130   2   1   6  42.252  84.504  1.14559       44.6      2.1      2.0     6.1
  131   1   7   3  42.435  84.87   1.14158      139.8      6.7      6.1     6.1
  132   5   4   1  42.506  85.012  1.14002       49.6      2.4      2.2     6.1
  133   0   8   1  42.718  85.435  1.13546       61.2      2.9      2.7     6.1
  134   3   5   4  43.259  86.517  1.12402       83.2      4.0      3.6     6.1
  135   1   8   1  43.483  86.967  1.11936       30.0      1.4      1.3     6.1
  136   3   7   1  43.561  87.122  1.11777       44.6      2.1      1.9     6.1
  137   4   5   3  44.242  88.485  1.10403       50.9      2.4      2.2     6.2
  138   5   4   2  44.38   88.76   1.10133       35.1      1.7      1.5     6.2
  139   4   1   5  44.564  89.129  1.09772       59.5      2.9      2.6     6.2
  140   5   3   3  44.681  89.363  1.09545       49.0      2.4      2.1     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)