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

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

3, t-stibnite, syn, at 3.53 Gpa, f-orpiment, g-stibnite

Bi(2)S(3)


Orthorhombic  P nma  Z = 4

Pnma

30 .7 .10

Ref.Str.:

         Lundegaard L.F, Makovicky E., Boffa Ballaran T., Balic-Zunic T. (2005)

         * Phys. Chem. Minerals, 32, 578-584

         R: Crystal structure of Bi2S3 between 0 and 10 Gpa.

         N.A.D.

                   Initial data from BDM-file 

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

             a =  10.907    alpha =   90.0 
             b =   3.9191   beta  =   90.0 
             c =  10.822    gamma =   90.0 

    Unit cell volume (cub. angs.) =   462.59

    Molar volume ( cub.cm/mol.) =    69.66

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

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

   1 0.0049  0.25    0.6744   0.0    Bi    = 1.00
   2 0.3331  0.25    0.4663   0.0    Bi    = 1.00
   3 0.0527  0.25    0.128    0.0    S     = 1.00
   4 0.3737  0.25    0.061    0.0    S     = 1.00
   5 0.2211  0.25    0.8026   0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0049     0.25       0.6744
     2       2     0.3331     0.25       0.4663
     3       3     0.0527     0.25       0.128 
     4       4     0.3737     0.25       0.061 
     5       5     0.2211     0.25       0.8026
     6       1     0.4951     0.75       0.1744
     7       2     0.1669     0.75       0.9663
     8       3     0.4473     0.75       0.628 
     9       4     0.1263     0.75       0.561 
    10       5     0.2789     0.75       0.3026
    11       1     0.5049     0.25       0.8256
    12       2     0.8331     0.25       0.0337
    13       3     0.5527     0.25       0.372 
    14       4     0.8737     0.25       0.439 
    15       5     0.7211     0.25       0.6974
    16       1     0.9951     0.75       0.3256
    17       2     0.6669     0.75       0.5337
    18       3     0.9473     0.75       0.872 
    19       4     0.6263     0.75       0.939 
    20       5     0.7789     0.75       0.1974


X-ray density (g/cm cub.)   =      7.38

MU (1/cm) =    1562.85     Mass attenuation coefficient (cm**2/g) =    211.771

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

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

    1    Bi                  3.624        7
                                                 2.736        5
                                                 2.6644       4
                                                 2.6644       4
                                                 2.9219       4
                                                 3.1054       5
                                                 2.9677       3
                                                 2.9677       3
    2    Bi                  3.624        7
                                                 2.9075       3
                                                 2.9075       3
                                                 3.1588       4
                                                 3.1588       4
                                                 2.707        5
                                                 2.707        5
                                                 2.6035       3
    3    S                   4.368       11
                                                 3.9191       3
                                                 3.9191       3
                                                 3.5754       4
                                                 3.9717       5
                                                 3.6738       5
                                                 3.6738       5
                                                 3.8909       4
                                                 3.5828       3
                                                 3.5828       3
                                                 3.6499       5
                                                 3.6499       5
    4    S                   4.368        9
                                                 3.5754       3
                                                 3.9191       4
                                                 3.9191       4
                                                 3.2542       5
                                                 3.4271       5
                                                 3.4271       5
                                                 3.8909       3
                                                 3.6295       4
                                                 3.6295       4
    5    S                   4.368       10
                                                 3.9717       3
                                                 3.2542       4
                                                 3.9191       5
                                                 3.9191       5
                                                 3.6738       3
                                                 3.6738       3
                                                 3.4271       4
                                                 3.4271       4
                                                 3.6499       3
                                                 3.6499       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   1   0   1  5.755  11.509   0.065  195.96    4       13.3       64.4
    2   2   0   0  8.12   16.24    0.092   97.31    2      137.9     1728.8
    3   0   0   2  8.184  16.368   0.092   95.75    2       91.8      754.7
    4   2   0   1  9.1    18.201   0.103   77.02    4       85.0     1039.7
    5   1   0   2  9.144  18.287   0.103   76.27    4       85.0     1029.1
    6   2   0   2 11.568  23.137   0.13    46.85    4      258.6     5854.3
    7   0   1   1 12.066  24.132   0.136   42.89    4      184.5     2730.5
    8   1   1   1 12.747  25.494   0.143   38.22    8      178.6     4557.5
    9   3   0   1 12.915  25.83    0.145   37.18    4      355.5     8780.4
   10   1   0   3 12.997  25.995   0.146   36.68    4      329.5     7446.2
   11   2   1   0 14.007  28.013   0.157   31.31    4      223.3     2917.1
   12   2   1   1 14.613  29.225   0.164   28.6     8      199.8     4267.3
   13   1   1   2 14.64   29.281   0.164   28.49    8      296.1     9336.6
   14   3   0   2 14.788  29.577   0.166   27.88    4      112.6      660.2
   15   2   0   3 14.834  29.668   0.166   27.7     4      153.0     1211.6
   16   2   1   2 16.308  32.615   0.182   22.59    8      269.5     6132.4
   17   4   0   0 16.409  32.818   0.183   22.29    2      132.6      366.3
   18   0   0   4 16.541  33.083   0.185   21.9     2       56.6       65.5
   19   0   1   3 16.871  33.742   0.188   20.99    4      296.3     3444.0
   20   4   0   1 16.937  33.874   0.189   20.81    4       82.4      264.2
   21   1   0   4 17.058  34.116   0.19    20.49    4      102.9      405.5
   22   3   1   1 17.315  34.631   0.193   19.83    8       33.9       85.2
   23   1   1   3 17.379  34.757   0.194   19.67    8      212.0     3305.7
   24   3   0   3 17.506  35.012   0.195   19.36    4       62.4      141.0
   25   4   0   2 18.441  36.882   0.205   17.27    4      327.2     3456.1
   26   2   0   4 18.531  37.062   0.206   17.09    4      216.2     1493.2
   27   3   1   2 18.793  37.586   0.209   16.57    8      164.6     1677.4
   28   2   1   3 18.83   37.66    0.21    16.5     8       39.7       97.2
   29   4   1   0 20.129  40.258   0.223   14.23    4      266.9     1894.6
   30   4   1   1 20.574  41.149   0.228   13.55    8      288.3     4211.7
   31   1   1   4 20.677  41.354   0.229   13.4     8      170.0     1448.9
   32   4   0   3 20.739  41.478   0.23    13.31    4      147.9      544.5
   33   3   0   4 20.787  41.573   0.23    13.25    4       29.9       22.1
   34   3   1   3 21.059  42.117   0.233   12.87    8       39.7       75.6
   35   5   0   1 21.113  42.227   0.234   12.79    4       45.9       50.3
   36   1   0   5 21.274  42.548   0.236   12.58    4      120.3      340.1
   37   4   1   2 21.865  43.73    0.242   11.83    8      200.5     1776.8
   38   2   1   4 21.943  43.886   0.243   11.73    8      170.6     1276.1
   39   5   0   2 22.379  44.757   0.247   11.22    4      122.7      315.9
   40   2   0   5 22.513  45.026   0.249   11.07    4      231.9     1113.0
   41   0   2   0 23.147  46.294   0.255   10.4     2      610.8     3625.8
   42   4   0   4 23.645  47.291   0.26     9.91    4      161.4      482.4
   43   4   1   3 23.891  47.782   0.263    9.68    8       49.8       89.9
   44   1   2   1 23.934  47.867   0.263    9.64    8        9.9        3.6
   45   3   1   4 23.934  47.868   0.263    9.64    8      402.0     5822.7
   46   0   1   5 23.988  47.977   0.264    9.59    4      394.9     2795.8
   47   5   1   1 24.227  48.453   0.266    9.38    8      194.6     1327.3
   48   1   1   5 24.371  48.742   0.268    9.25    8       86.2      256.9
   49   5   0   3 24.372  48.743   0.268    9.25    4      320.5     1776.4
   50   3   0   5 24.468  48.935   0.269    9.17    4      327.6     1839.6
   51   2   2   0 24.689  49.378   0.271    8.98    4      112.3      211.8
   52   0   2   2 24.713  49.426   0.271    8.96    4       74.8       93.8
   53   2   2   1 25.069  50.139   0.275    8.68    8       66.8      144.8
   54   6   0   0 25.071  50.141   0.275    8.67    2      440.6     1574.2
   55   1   2   2 25.087  50.174   0.275    8.66    8       70.5      160.8
   56   0   0   6 25.281  50.563   0.277    8.51    2      292.1      678.6
   57   5   1   2 25.37   50.741   0.278    8.44    8      236.5     1764.7
   58   6   0   1 25.447  50.893   0.279    8.39    4       31.6       15.7
   59   2   1   5 25.492  50.985   0.279    8.35    8       39.4       48.5
   60   1   0   6 25.649  51.299   0.281    8.23    4      220.7      749.5
   61   2   2   2 26.186  52.372   0.286    7.86    8      217.4     1387.4
   62   4   1   4 26.528  53.057   0.29     7.63    8       82.2      192.8
   63   6   0   2 26.552  53.104   0.29     7.61    4       95.4      129.4
   64   2   0   6 26.732  53.464   0.292    7.5     4      178.0      443.7
   65   3   2   1 26.884  53.768   0.294    7.4     8      300.3     2494.6
   66   1   2   3 26.929  53.858   0.294    7.37    8      280.3     2165.2
   67   5   0   4 26.975  53.949   0.294    7.34    4      108.5      161.5
   68   4   0   5 27.025  54.049   0.295    7.31    4      167.5      383.5
   69   5   1   3 27.198  54.397   0.297    7.21    8      137.4      508.5
   70   3   1   5 27.287  54.574   0.298    7.15    8       75.4      152.0
   71   6   1   0 27.846  55.692   0.303    6.83    4      144.8      267.8
   72   3   2   2 27.949  55.899   0.304    6.77    8       86.3      188.6
   73   2   2   3 27.977  55.953   0.305    6.76    8      127.3      409.4
   74   6   1   1 28.196  56.392   0.307    6.64    8      146.0      529.0
   75   6   0   3 28.327  56.653   0.308    6.57    4       79.3       77.2
   76   1   1   6 28.385  56.77    0.309    6.54    8      114.2      319.0
   77   3   0   6 28.472  56.944   0.309    6.49    4       24.2        7.1
   78   4   2   0 28.951  57.903   0.314    6.25    4      112.6      148.2
   79   0   2   4 29.036  58.073   0.315    6.21    4       50.7       29.8
   80   6   1   2 29.23   58.459   0.317    6.12    8       26.5       16.1
   81   4   2   1 29.293  58.585   0.318    6.09    8       65.5       97.7
   82   1   2   4 29.372  58.744   0.318    6.05    8       93.3      197.0
   83   2   1   6 29.398  58.797   0.319    6.04    8       12.4        3.5
   84   5   1   4 29.627  59.253   0.321    5.94    8       72.4      116.5
   85   3   2   3 29.668  59.337   0.321    5.92    8       52.3       60.4
   86   4   1   5 29.674  59.348   0.321    5.92    8       25.0       13.8
   87   7   0   1 29.964  59.928   0.324    5.79    4       45.8       22.7
   88   5   0   5 30.089  60.178   0.325    5.74    4       75.8       61.6
   89   1   0   7 30.213  60.427   0.327    5.68    4       14.1        2.1
   90   4   2   2 30.302  60.605   0.328    5.65    8      277.0     1619.2
   91   2   2   4 30.364  60.729   0.328    5.62    8      182.7      701.6
   92   6   0   4 30.697  61.394   0.331    5.49    4       86.9       77.4
   93   4   0   6 30.8    61.599   0.332    5.44    4      213.8      465.3
   94   6   1   3 30.903  61.807   0.333    5.4     8      146.0      430.6
   95   7   0   2 30.96   61.921   0.334    5.38    4       24.6        6.1
   96   3   1   6 31.041  62.083   0.335    5.35    8      131.1      343.8
   97   2   0   7 31.19   62.38    0.336    5.3     4      241.0      574.9
   98   4   2   3 31.943  63.885   0.343    5.03    8      127.6      306.1
   99   3   2   4 31.978  63.956   0.344    5.01    8       25.5       12.2
  100   5   2   1 32.22   64.44    0.346    4.93    8       38.3       27.1
  101   1   2   5 32.34   64.68    0.347    4.89    8      104.2      198.6
  102   0   1   7 32.385  64.77    0.348    4.88    4       26.7        6.5
  103   7   1   1 32.462  64.923   0.348    4.85    8      213.5      826.7
  104   5   1   5 32.581  65.162   0.35     4.81    8       76.5      105.5
  105   7   0   3 32.582  65.164   0.35     4.81    4      330.5      982.8
  106   1   1   7 32.7    65.4     0.351    4.78    8       56.4       56.8
  107   3   0   7 32.78   65.56    0.351    4.75    4       52.7       24.7
  108   6   1   4 33.163  66.327   0.355    4.64    8       36.8       23.5
  109   5   2   2 33.178  66.356   0.355    4.63    8      106.9      198.0
  110   4   1   6 33.262  66.524   0.356    4.61    8       74.5       95.5
  111   2   2   5 33.281  66.562   0.356    4.6     8      200.6      692.0
  112   7   1   2 33.416  66.832   0.357    4.56    8      193.0      634.9
  113   6   0   5 33.598  67.196   0.359    4.51    4       37.3       11.7
  114   2   1   7 33.636  67.272   0.36     4.5     8      312.5     1642.2
  115   5   0   6 33.652  67.303   0.36     4.49    4      113.4      108.1
  116   4   2   4 34.166  68.331   0.365    4.35    8      141.4      325.5
  117   8   0   0 34.401  68.802   0.367    4.29    2      105.6       44.8
  118   0   0   8 34.71   69.419   0.37     4.22    2      223.5      196.8
  119   8   0   1 34.712  69.423   0.37     4.21    4       41.4       13.5
  120   5   2   3 34.744  69.489   0.37     4.21    8      282.0     1250.9
  121   7   0   4 34.784  69.568   0.37     4.2     4      214.9      362.4
  122   3   2   5 34.821  69.643   0.371    4.19    8      287.1     1290.8
  123   4   0   7 34.942  69.885   0.372    4.16    4      152.8      181.5
  124   7   1   3 34.977  69.954   0.372    4.15    8      122.7      233.4
  125   1   0   8 35.014  70.029   0.372    4.14    4      157.9      193.1
  126   3   1   7 35.169  70.338   0.374    4.1     8       19.5        5.8
  127   6   2   0 35.309  70.618   0.375    4.07    4      388.8     1150.8
  128   0   2   6 35.481  70.962   0.377    4.03    4      257.6      500.3
  129   6   2   1 35.616  71.233   0.378    4.0     8       28.0       11.8
  130   8   0   2 35.636  71.273   0.378    4.0     4      193.1      278.8
  131   1   2   6 35.783  71.566   0.38     3.97    8      194.4      560.2
  132   2   0   8 35.921  71.843   0.381    3.94    4       97.4       69.9
  133   6   1   5 35.961  71.921   0.381    3.93    8      340.0     1697.5
  134   5   1   6 36.013  72.025   0.382    3.92    8      155.5      353.9
  135   0   3   1 36.435  72.871   0.386    3.83    4      135.8      132.1
  136   6   2   2 36.531  73.063   0.386    3.81    8       84.2      101.1
  137   2   2   6 36.682  73.364   0.388    3.78    8      157.7      351.6
  138   1   3   1 36.734  73.468   0.388    3.77    8      137.8      267.8
  139   8   1   0 36.74   73.481   0.388    3.77    4      146.8      151.8
  140   5   2   4 36.886  73.772   0.39     3.74    8       96.2      129.5
  141   4   2   5 36.928  73.856   0.39     3.73    8      148.8      308.9
  142   6   0   6 36.985  73.971   0.391    3.72    4      246.1      421.5
  143   8   1   1 37.043  74.086   0.391    3.71    8      212.0      623.5
  144   7   1   4 37.113  74.226   0.392    3.7     8      168.2      391.1
  145   8   0   3 37.156  74.312   0.392    3.69    4      107.2       79.3
  146   4   1   7 37.267  74.535   0.393    3.67    8      337.9     1566.3
  147   2   3   0 37.324  74.647   0.394    3.66    4      165.8      188.0
  148   1   1   8 37.338  74.675   0.394    3.66    8      232.8      741.3
  149   3   0   8 37.413  74.826   0.394    3.64    4        4.8        0.2
  150   7   0   5 37.527  75.054   0.395    3.62    4       98.2       65.4
  151   2   3   1 37.624  75.248   0.396    3.61    8      155.4      325.7
  152   1   3   2 37.638  75.276   0.396    3.61    8      219.6      649.9
  153   5   0   7 37.639  75.278   0.396    3.6     4       69.1       32.2
  154   8   1   2 37.944  75.889   0.399    3.55    8      165.0      361.7
  155   6   2   3 38.037  76.074   0.4      3.54    8       70.2       65.3
  156   3   2   6 38.162  76.325   0.401    3.52    8       21.5        6.1
  157   2   1   8 38.223  76.446   0.402    3.51    8       54.1       38.3
  158   2   3   2 38.521  77.042   0.404    3.46    8      200.3      518.9
  159   0   3   3 38.837  77.674   0.407    3.41    4      218.3      303.9
  160   3   3   1 39.093  78.185   0.409    3.38    8       23.0        6.7
  161   1   3   3 39.129  78.259   0.41     3.37    8      159.3      319.8
  162   8   0   4 39.247  78.494   0.411    3.35    4      100.1       62.9
  163   6   1   6 39.265  78.529   0.411    3.35    8       28.1        9.9
  164   8   1   3 39.432  78.864   0.412    3.33    8       19.8        4.9
  165   7   2   1 39.464  78.928   0.413    3.32    8       41.0       20.9
  166   4   0   8 39.467  78.935   0.413    3.32    4      126.3       99.0
  167   5   2   5 39.574  79.148   0.414    3.31    8       67.8       56.8
  168   1   2   7 39.684  79.368   0.414    3.3     8       12.7        2.0
  169   3   1   8 39.684  79.369   0.414    3.3     8       80.1       79.1
  170   9   0   1 39.76   79.52    0.415    3.29    4      314.2      606.4
  171   7   1   5 39.796  79.592   0.415    3.28    8      132.1      214.1
  172   5   1   7 39.906  79.812   0.416    3.27    8       41.8       21.3
  173   3   3   2 39.979  79.959   0.417    3.26    8      123.5      185.7
  174   2   3   3 40.002  80.005   0.417    3.25    8       30.6       11.4
  175   6   2   4 40.114  80.227   0.418    3.24    8       77.9       73.4
  176   1   0   9 40.126  80.253   0.418    3.24    4      187.5      212.9
  177   4   2   6 40.205  80.41    0.419    3.23    8      191.7      443.7
  178   7   2   2 40.349  80.697   0.42     3.21    8       22.0        5.8
  179   2   2   7 40.554  81.108   0.422    3.19    8      216.3      557.6
  180   9   0   2 40.643  81.287   0.423    3.18    4       68.3       27.7
  181   7   0   6 40.789  81.578   0.424    3.16    4      182.7      197.2
  182   4   3   0 40.83   81.659   0.424    3.16    4      206.6      251.8
  183   6   0   7 40.848  81.697   0.425    3.15    4       60.2       21.3
  184   2   0   9 40.994  81.988   0.426    3.14    4      118.9       82.9
  185   4   3   1 41.123  82.246   0.427    3.12    8      223.0      580.7
  186   1   3   4 41.191  82.382   0.427    3.12    8      131.5      201.6
  187   3   3   3 41.447  82.895   0.43     3.09    8       30.4       10.7
  188   8   1   4 41.49   82.98    0.43     3.09    8      149.9      259.4
  189   4   1   8 41.708  83.416   0.432    3.07    8        8.0        0.7
  190   7   2   3 41.814  83.628   0.433    3.06    8      297.7     1012.3
  191   8   0   5 41.892  83.784   0.433    3.05    4      128.1       93.5
  192   3   2   7 41.995  83.99    0.434    3.04    8       47.4       25.5
  193   9   1   1 41.997  83.994   0.434    3.04    8        3.2        0.1
  194   4   3   2 42.0    84.0     0.434    3.04    8      156.7      278.7
  195   2   3   4 42.054  84.109   0.435    3.03    8      133.2      201.3
  196   5   0   8 42.069  84.137   0.435    3.03    4      197.2      220.5
  197   0   1   9 42.072  84.145   0.435    3.03    4      313.8      558.1
  198   9   0   3 42.107  84.213   0.435    3.03    4       17.0        1.6
  199   1   1   9 42.359  84.719   0.437    3.01    8       50.4       28.5
  200   3   0   9 42.433  84.865   0.438    3.0     4      224.3      282.1
  201   6   2   5 42.747  85.495   0.441    2.97    8       33.8       12.7
  202   5   2   6 42.797  85.594   0.441    2.97    8      101.7      114.9
  203   9   1   2 42.872  85.743   0.442    2.96    8        7.4        0.6
  204   7   1   6 43.016  86.032   0.443    2.95    8      175.8      341.1
  205   6   1   7 43.075  86.15    0.443    2.95    8       23.9        6.3
  206   2   1   9 43.219  86.439   0.445    2.94    8       18.5        3.8
  207   4   3   3 43.456  86.912   0.446    2.92    8       39.3       16.9
  208   3   3   4 43.488  86.975   0.447    2.92    8      319.0     1110.5
  209   8   2   0 43.494  86.987   0.447    2.92    4       95.6       49.8
  210   0   3   5 43.528  87.057   0.447    2.92    4      313.3      535.0
  211   5   3   1 43.706  87.412   0.449    2.9     8      154.5      259.2
  212   0   2   8 43.782  87.565   0.449    2.9     4      202.5      222.1
  213   8   2   1 43.784  87.569   0.449    2.9     8       37.0       14.8
  214   1   3   5 43.814  87.629   0.449    2.9     8       68.8       51.2
  215   7   2   4 43.852  87.704   0.45     2.89    8      194.8      410.7
  216   4   2   7 44.001  88.002   0.451    2.88    8      138.3      206.2
  217   1   2   8 44.068  88.137   0.451    2.88    8      142.8      219.5
  218   8   1   5 44.111  88.222   0.452    2.88    8       98.9      105.3
  219   9   0   4 44.143  88.287   0.452    2.88    4       26.3        3.7
  220   5   1   8 44.287  88.574   0.453    2.87    8      223.7      536.1
  221   9   1   3 44.325  88.65    0.454    2.86    8       61.0       39.9
  222   4   0   9 44.436  88.873   0.454    2.86    4      169.8      154.1
  223   5   3   2 44.577  89.155   0.456    2.85    8      189.1      380.9
  224   7   0   7 44.578  89.156   0.456    2.85    4        0.2        0.0
  225   3   1   9 44.649  89.299   0.456    2.85    8        5.8        0.4
  226   8   2   2 44.655  89.311   0.456    2.85    8      174.9      325.4
  227   2   3   5 44.672  89.344   0.456    2.85    8       31.7       10.7
  228   2   2   8 44.926  89.852   0.458    2.83    8       87.8       81.6
  229  10   0   0 44.929  89.857   0.458    2.83    2       62.7       10.4


  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   2   0   0   8.12   16.24   5.4535      1728.8     12.7     12.8     5.6
    2   0   0   2   8.184  16.368  5.411        754.7      5.5      5.6     5.6
    3   2   0   1   9.1    18.201  4.87008     1039.7      7.6      7.7     5.6
    4   1   0   2   9.144  18.287  4.84728     1029.1      7.6      7.6     5.6
    5   2   0   2  11.568  23.137  3.84109     5854.3     43.0     43.2     5.6
    6   0   1   1  12.066  24.132  3.68491     2730.5     20.1     20.2     5.6
    7   1   1   1  12.747  25.494  3.49106     4557.5     33.5     33.6     5.6
    8   3   0   1  12.915  25.83   3.44638     8780.4     64.5     64.7     5.6
    9   1   0   3  12.997  25.995  3.42488     7446.2     54.7     54.9     5.6
   10   2   1   0  14.007  28.013  3.18254     2917.1     21.4     21.5     5.6
   11   1   1   2  14.64   29.281  3.0476     13603.9    100.0    100.0     5.6
   12   3   0   2  14.788  29.577  3.01774      660.2      4.9      4.9     5.6
   13   2   0   3  14.834  29.668  3.00868     1211.6      8.9      8.9     5.6
   14   2   1   2  16.308  32.615  2.74323     6132.4     45.1     45.0     5.6
   15   4   0   0  16.409  32.818  2.72675      366.3      2.7      2.7     5.6
   16   0   1   3  16.871  33.742  2.65415     3444.0     25.3     25.2     5.7
   17   4   0   1  16.937  33.874  2.64411      264.2      1.9      1.9     5.7
   18   1   0   4  17.058  34.116  2.62592      405.5      3.0      3.0     5.7
   19   1   1   3  17.379  34.757  2.5789      3305.7     24.3     24.2     5.7
   20   3   0   3  17.506  35.012  2.56073      141.0      1.0      1.0     5.7
   21   4   0   2  18.441  36.882  2.43504     3456.1     25.4     25.2     5.7
   22   2   0   4  18.531  37.062  2.42364     1493.2     11.0     10.9     5.7
   23   3   1   2  18.793  37.586  2.39104     1677.4     12.3     12.2     5.7
   24   4   1   0  20.129  40.258  2.23829     1894.6     13.9     13.8     5.7
   25   4   1   1  20.574  41.149  2.1919      4211.7     31.0     30.6     5.7
   26   1   1   4  20.677  41.354  2.1815      1448.9     10.7     10.5     5.7
   27   4   0   3  20.739  41.478  2.17523      544.5      4.0      4.0     5.7
   28   1   0   5  21.274  42.548  2.123        340.1      2.5      2.5     5.7
   29   4   1   2  21.865  43.73   2.06832     1776.8     13.1     12.9     5.7
   30   2   1   4  21.943  43.886  2.06132     1276.1      9.4      9.3     5.7
   31   5   0   2  22.379  44.757  2.02318      315.9      2.3      2.3     5.7
   32   2   0   5  22.513  45.026  2.01175     1113.0      8.2      8.1     5.7
   33   0   2   0  23.147  46.294  1.95955     3625.8     26.7     26.2     5.7
   34   4   0   4  23.645  47.291  1.92055      482.4      3.5      3.5     5.7
   35   3   1   4  23.934  47.868  1.89873     5826.3     42.8     42.1     5.7
   36   0   1   5  23.988  47.977  1.89466     2795.8     20.6     20.2     5.7
   37   5   1   1  24.227  48.453  1.87714     1327.3      9.8      9.6     5.7
   38   5   0   3  24.372  48.743  1.86664     2033.3     14.9     14.7     5.7
   39   3   0   5  24.468  48.935  1.85978     1839.6     13.5     13.3     5.7
   40   2   2   0  24.689  49.378  1.84412      305.5      2.2      2.2     5.7
   41   1   2   2  25.087  50.174  1.81672     1879.8     13.8     13.5     5.7
   42   0   0   6  25.281  50.563  1.80367      678.6      5.0      4.9     5.8
   43   5   1   2  25.37   50.741  1.79776     1764.7     13.0     12.7     5.8
   44   1   0   6  25.649  51.299  1.7795       749.5      5.5      5.4     5.8
   45   2   2   2  26.186  52.372  1.74553     1387.4     10.2     10.0     5.8
   46   4   1   4  26.528  53.057  1.7246       322.2      2.4      2.3     5.8
   47   2   0   6  26.732  53.464  1.71244      443.7      3.3      3.2     5.8
   48   3   2   1  26.884  53.768  1.70345     2494.6     18.3     17.9     5.8
   49   1   2   3  26.929  53.858  1.70084     2165.2     15.9     15.5     5.8
   50   5   0   4  26.975  53.949  1.69817      161.5      1.2      1.2     5.8
   51   4   0   5  27.025  54.049  1.69526      383.5      2.8      2.7     5.8
   52   5   1   3  27.198  54.397  1.68525      508.5      3.7      3.6     5.8
   53   3   1   5  27.287  54.574  1.6802       152.0      1.1      1.1     5.8
   54   6   1   0  27.846  55.692  1.64907      267.8      2.0      1.9     5.8
   55   2   2   3  27.977  55.953  1.642        598.0      4.4      4.3     5.8
   56   6   1   1  28.196  56.392  1.63025      529.0      3.9      3.8     5.8
   57   1   1   6  28.385  56.77   1.62029      319.0      2.3      2.3     5.8
   58   4   2   0  28.951  57.903  1.59127      148.2      1.1      1.1     5.8
   59   1   2   4  29.372  58.744  1.57047      200.5      1.5      1.4     5.8
   60   4   2   2  30.302  60.605  1.52662     1619.2     11.9     11.5     5.8
   61   2   2   4  30.364  60.729  1.5238       701.6      5.2      5.0     5.8
   62   4   0   6  30.8    61.599  1.50434      465.3      3.4      3.3     5.8
   63   6   1   3  30.903  61.807  1.49979      430.6      3.2      3.1     5.8
   64   3   1   6  31.041  62.083  1.49379      343.8      2.5      2.4     5.8
   65   2   0   7  31.19   62.38   1.48739      574.9      4.2      4.1     5.8
   66   4   2   3  31.943  63.885  1.45591      306.1      2.3      2.2     5.9
   67   1   2   5  32.34   64.68   1.43993      198.6      1.5      1.4     5.9
   68   7   1   1  32.462  64.923  1.43512      826.7      6.1      5.8     5.9
   69   7   0   3  32.582  65.164  1.43041     1088.2      8.0      7.7     5.9
   70   5   2   2  33.178  66.356  1.40757      221.5      1.6      1.6     5.9
   71   2   2   5  33.281  66.562  1.4037       787.5      5.8      5.5     5.9
   72   7   1   2  33.416  66.832  1.3987       634.9      4.7      4.5     5.9
   73   2   1   7  33.636  67.272  1.39061     1750.4     12.9     12.3     5.9
   74   4   2   4  34.166  68.331  1.37161      325.5      2.4      2.3     5.9
   75   0   0   8  34.71   69.419  1.35275      210.2      1.5      1.5     5.9
   76   5   2   3  34.744  69.489  1.35157     1250.9      9.2      8.8     5.9
   77   7   0   4  34.784  69.568  1.35023      362.4      2.7      2.5     5.9
   78   3   2   5  34.821  69.643  1.34896     1290.8      9.5      9.0     5.9
   79   4   0   7  34.942  69.885  1.34488      181.5      1.3      1.3     5.9
   80   7   1   3  34.977  69.954  1.34371      233.4      1.7      1.6     5.9
   81   1   0   8  35.014  70.029  1.34246      193.1      1.4      1.3     5.9
   82   6   2   0  35.309  70.618  1.33269     1150.8      8.5      8.0     5.9
   83   0   2   6  35.481  70.962  1.32708      500.3      3.7      3.5     5.9
   84   8   0   2  35.636  71.273  1.32205      290.5      2.1      2.0     5.9
   85   1   2   6  35.783  71.566  1.31736      560.2      4.1      3.9     5.9
   86   6   1   5  35.961  71.921  1.31172     1697.5     12.5     11.8     5.9
   87   5   1   6  36.013  72.025  1.31008      353.9      2.6      2.5     5.9
   88   2   2   6  36.682  73.364  1.28945      351.6      2.6      2.4     6.0
   89   1   3   1  36.734  73.468  1.28788      419.6      3.1      2.9     6.0
   90   4   2   5  36.928  73.856  1.28206      308.9      2.3      2.1     6.0
   91   6   0   6  36.985  73.971  1.28036      421.5      3.1      2.9     6.0
   92   8   1   1  37.043  74.086  1.27866      623.5      4.6      4.3     6.0
   93   7   1   4  37.113  74.226  1.27659      391.1      2.9      2.7     6.0
   94   4   1   7  37.267  74.535  1.27206     1566.3     11.5     10.9     6.0
   95   1   1   8  37.338  74.675  1.27002      929.3      6.8      6.4     6.0
   96   1   3   2  37.638  75.276  1.26136     1007.8      7.4      7.0     6.0
   97   8   1   2  37.944  75.889  1.2527       361.7      2.7      2.5     6.0
   98   2   3   2  38.521  77.042  1.23679      518.9      3.8      3.6     6.0
   99   0   3   3  38.837  77.674  1.2283       303.9      2.2      2.1     6.0
  100   1   3   3  39.129  78.259  1.22059      319.8      2.4      2.2     6.0
  101   9   0   1  39.76   79.52   1.20436      606.4      4.5      4.2     6.0
  102   7   1   5  39.796  79.592  1.20345      214.1      1.6      1.5     6.0
  103   3   3   2  39.979  79.959  1.19886      197.1      1.4      1.3     6.0
  104   1   0   9  40.126  80.253  1.1952       286.3      2.1      2.0     6.0
  105   4   2   6  40.205  80.41   1.19326      443.7      3.3      3.0     6.0
  106   2   2   7  40.554  81.108  1.18475      557.6      4.1      3.8     6.1
  107   7   0   6  40.789  81.578  1.1791       197.2      1.4      1.3     6.1
  108   4   3   0  40.83   81.659  1.17814      273.1      2.0      1.9     6.1
  109   4   3   1  41.123  82.246  1.17122      580.7      4.3      4.0     6.1
  110   1   3   4  41.191  82.382  1.16962      201.6      1.5      1.4     6.1
  111   8   1   4  41.49   82.98   1.16271      259.4      1.9      1.8     6.1
  112   7   2   3  41.814  83.628  1.15534     1012.3      7.4      6.9     6.1
  113   4   3   2  42.0    84.0    1.15117      304.4      2.2      2.1     6.1
  114   0   1   9  42.072  84.145  1.14955      979.8      7.2      6.6     6.1
  115   3   0   9  42.433  84.865  1.14163      282.1      2.1      1.9     6.1
  116   7   1   6  43.016  86.032  1.1291       341.1      2.5      2.3     6.1
  117   3   3   4  43.488  86.975  1.11927     1160.3      8.5      7.8     6.1
  118   0   3   5  43.528  87.057  1.11843      535.0      3.9      3.6     6.1
  119   5   3   1  43.706  87.412  1.1148       259.2      1.9      1.7     6.2
  120   0   2   8  43.782  87.565  1.11325      237.0      1.7      1.6     6.2
  121   7   2   4  43.852  87.704  1.11184      410.7      3.0      2.8     6.2
  122   4   2   7  44.001  88.002  1.10885      206.2      1.5      1.4     6.2
  123   1   2   8  44.068  88.137  1.10749      219.5      1.6      1.5     6.2
  124   5   1   8  44.287  88.574  1.10316      536.1      3.9      3.6     6.2
  125   4   0   9  44.436  88.873  1.10022      154.1      1.1      1.0     6.2
  126   5   3   2  44.577  89.155  1.09747      380.9      2.8      2.5     6.2
  127   8   2   2  44.655  89.311  1.09595      336.1      2.5      2.2     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)