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       ***
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STIBNITE

8, t-stibnite, at 128'C, f-orpiment, g-stibnite

Sb(2)S(3)


Orthorhombic  P nma  Z = 4

R =0.0292          NR =1094

22 .7 .1902

Ref.Str.:

         A. Kyono, M. Kimata, M.Metsuhisa, Y. Miyashita, K. Okamoto (2002))

         * Phys. Chem. Minerals, 29, 254-260

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =  11.292    alpha =   90.0 
             b =   3.828    beta  =   90.0 
             c =  11.205    gamma =   90.0 

    Unit cell volume (cub. angs.) =   484.34

    Molar volume ( cub.cm/mol.) =    72.93

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

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

   1 0.4707  0.25    0.3257   0.56   Sb    = 1.00
   2 0.3506  0.75    0.0353   0.73   Sb    = 1.00
   3 0.2923  0.25    0.1914   0.62   S     = 1.00
   4 0.5497  0.75    0.1226   0.59   S     = 1.00
   5 0.3748  0.75    0.4387   0.6    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.4707     0.25       0.3257
     2       2     0.3506     0.75       0.0353
     3       3     0.2923     0.25       0.1914
     4       4     0.5497     0.75       0.1226
     5       5     0.3748     0.75       0.4387
     6       1     0.0293     0.75       0.8257
     7       2     0.1494     0.25       0.5353
     8       3     0.2077     0.75       0.6914
     9       4     0.9503     0.25       0.6226
    10       5     0.1252     0.25       0.9387
    11       1     0.9707     0.25       0.1743
    12       2     0.8506     0.75       0.4647
    13       3     0.7923     0.25       0.3086
    14       4     0.0497     0.75       0.3774
    15       5     0.8748     0.75       0.0613
    16       1     0.5293     0.75       0.6743
    17       2     0.6494     0.25       0.9647
    18       3     0.7077     0.75       0.8086
    19       4     0.4503     0.25       0.8774
    20       5     0.6252     0.25       0.5613


X-ray density (g/cm cub.)   =      4.66

MU (1/cm) =    1484.56     Mass attenuation coefficient (cm**2/g) =    318.797

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

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

    1    Sb                  3.264        6
                                                 2.5149       3
                                                 3.1049       4
                                                 3.1049       4
                                                 2.5373       5
                                                 2.5373       5
                                                 3.1638       5
    2    Sb                  3.264        5
                                                 2.6748       3
                                                 2.6748       3
                                                 2.452        4
                                                 2.8396       4
                                                 2.8396       4
    3    S                   4.368       10
                                                 3.828        3
                                                 3.828        3
                                                 3.5645       4
                                                 3.5645       4
                                                 3.4942       5
                                                 3.4942       5
                                                 3.4026       5
                                                 3.9385       4
                                                 3.9385       4
                                                 3.9449       4
    4    S                   4.368       11
                                                 3.5645       3
                                                 3.5645       3
                                                 3.828        4
                                                 3.828        4
                                                 4.0553       5
                                                 3.9385       3
                                                 3.9385       3
                                                 3.7347       5
                                                 3.9449       3
                                                 3.5315       4
                                                 3.5315       4
    5    S                   4.368        9
                                                 3.4942       3
                                                 3.4942       3
                                                 4.0553       4
                                                 3.828        5
                                                 3.828        5
                                                 3.4026       3
                                                 3.7347       4
                                                 3.6804       5
                                                 3.6804       5

  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   1   0   1  6.457  12.914   0.063  155.18    4       32.2      273.5
    2   2   0   0  9.115  18.231   0.089   76.76    2      117.5      902.7
    3   0   0   2  9.187  18.374   0.089   75.54    2       61.8      245.7
    4   2   0   1 10.218  20.437   0.099   60.64    4      124.5     1603.4
    5   1   0   2 10.266  20.533   0.1     60.05    4       28.4       82.9
    6   2   0   2 12.998  25.996   0.126   36.68    4      112.1      786.2
    7   0   1   1 14.295  28.591   0.138   29.97    4      111.6      636.4
    8   3   0   1 14.518  29.036   0.14    29.0     4      189.8     1780.9
    9   1   0   3 14.61   29.22    0.141   28.61    4      194.4     1844.7
   10   1   1   1 15.03   30.059   0.145   26.93    8       90.7      755.6
   11   2   1   0 16.398  32.796   0.158   22.32    4       96.8      356.8
   12   3   0   2 16.636  33.272   0.16    21.64    4      135.1      672.9
   13   2   0   3 16.687  33.374   0.161   21.49    4      103.9      395.3
   14   2   1   1 17.06   34.12    0.164   20.48    8       86.9      527.7
   15   1   1   2 17.09   34.18    0.164   20.4     8      192.6     2581.3
   16   4   0   0 18.472  36.945   0.177   17.21    2       21.1        6.5
   17   0   0   4 18.621  37.242   0.178   16.91    2        9.9        1.4
   18   2   1   2 18.925  37.849   0.181   16.32    8      225.0     2818.0
   19   4   0   1 19.072  38.143   0.183   16.04    4       10.5        3.0
   20   1   0   4 19.207  38.414   0.184   15.79    4       54.5       80.1
   21   0   1   3 19.547  39.095   0.187   15.19    4      218.3     1234.3
   22   3   0   3 19.717  39.434   0.189   14.9     4       40.2       41.0
   23   3   1   1 20.041  40.083   0.192   14.37    8       45.8      103.0
   24   1   1   3 20.111  40.222   0.192   14.26    8      107.6      563.2
   25   4   0   2 20.781  41.562   0.198   13.25    4      233.4     1231.1
   26   2   0   4 20.882  41.764   0.199   13.11    4      118.2      312.2
   27   3   1   2 21.687  43.374   0.207   12.04    8      112.7      521.3
   28   2   1   3 21.728  43.456   0.207   11.99    8        0.6        0.0
   29   4   1   0 23.184  46.368   0.22    10.36    4      195.8      677.4
   30   4   0   3 23.401  46.803   0.222   10.14    4       82.1      116.5
   31   3   0   4 23.455  46.91    0.222   10.09    4      111.9      215.6
   32   4   1   1 23.684  47.369   0.225    9.87    8      153.4      792.6
   33   1   1   4 23.799  47.597   0.226    9.76    8       88.6      261.3
   34   5   0   1 23.83   47.66    0.226    9.74    4        4.4        0.3
   35   1   0   5 24.011  48.023   0.227    9.57    4       73.0       87.0
   36   3   1   3 24.229  48.459   0.229    9.37    8       55.9       99.7
   37   4   1   2 25.14   50.28    0.237    8.62    8       45.7       61.3
   38   2   1   4 25.227  50.454   0.238    8.55    8      129.3      487.8
   39   5   0   2 25.279  50.558   0.239    8.51    4      174.6      442.3
   40   2   0   5 25.431  50.862   0.24     8.4     4      134.0      257.0
   41   4   0   4 26.733  53.466   0.251    7.49    4      121.8      189.7
   42   4   1   3 27.439  54.878   0.258    7.06    8       74.6      134.0
   43   3   1   4 27.487  54.974   0.258    7.03    8      221.0     1171.9
   44   0   1   5 27.549  55.097   0.259    7.0     4      254.0      770.1
   45   5   0   3 27.57   55.14    0.259    6.99    4       62.8       47.0
   46   3   0   5 27.679  55.358   0.26     6.92    4      197.1      458.9
   47   5   1   1 27.822  55.644   0.261    6.84    8       92.0      197.5
   48   0   2   0 27.861  55.722   0.261    6.82    2      398.8      924.9
   49   1   1   5 27.985  55.969   0.262    6.75    8       52.6       63.7
   50   6   0   0 28.377  56.754   0.266    6.54    2      167.3      156.1
   51   0   0   6 28.618  57.235   0.268    6.42    2      164.1      147.3
   52   1   2   1 28.729  57.458   0.269    6.36    8       21.4       10.0
   53   6   0   1 28.811  57.623   0.269    6.32    4       90.2       87.8
   54   1   0   6 29.043  58.086   0.271    6.21    4      122.8      159.6
   55   5   1   2 29.129  58.258   0.272    6.17    8       63.3       84.2
   56   2   1   5 29.267  58.534   0.273    6.1     8       30.0       18.8
   57   2   2   0 29.567  59.135   0.276    5.96    4       87.5       77.8
   58   0   2   2 29.594  59.187   0.276    5.95    4       44.1       19.7
   59   2   2   1 29.991  59.982   0.279    5.78    8       89.4      157.6
   60   1   2   2 30.01   60.021   0.28     5.77    8       21.5        9.1
   61   6   0   2 30.091  60.181   0.28     5.73    4       61.9       37.4
   62   2   0   6 30.297  60.594   0.282    5.65    4       94.0       85.1
   63   4   1   4 30.458  60.915   0.283    5.58    8       17.3        5.7
   64   5   0   4 30.58   61.16    0.284    5.53    4       12.8        1.5
   65   4   0   5 30.638  61.275   0.285    5.51    4      107.8      109.3
   66   5   1   3 31.23   62.459   0.29     5.28    8      173.4      541.7
   67   2   2   2 31.241  62.481   0.29     5.28    8       88.2      139.8
   68   3   1   5 31.331  62.662   0.291    5.24    8      122.2      267.0
   69   6   1   0 31.979  63.957   0.296    5.01    4      304.2      791.2
   70   3   2   1 32.027  64.054   0.296    5.0     8      148.0      373.5
   71   1   2   3 32.077  64.153   0.297    4.98    8      154.0      402.7
   72   6   0   3 32.154  64.308   0.297    4.95    4      138.3      161.7
   73   3   0   6 32.322  64.643   0.299    4.9     4       11.8        1.2
   74   6   1   1 32.384  64.767   0.299    4.88    8       38.5       24.6
   75   1   1   6 32.6    65.2     0.301    4.81    8       56.0       51.3
   76   3   2   2 33.233  66.466   0.306    4.62    8       98.7      153.2
   77   2   2   3 33.264  66.527   0.307    4.61    8       79.1       98.2
   78   6   1   2 33.583  67.166   0.309    4.51    8        2.8        0.1
   79   2   1   6 33.777  67.555   0.311    4.46    8       47.3       34.0
   80   5   1   4 34.045  68.089   0.313    4.39    8       21.6        7.0
   81   7   0   1 34.07   68.139   0.313    4.38    4       57.0       24.2
   82   4   1   5 34.099  68.198   0.313    4.37    8       58.0       50.2
   83   5   0   5 34.214  68.429   0.314    4.34    4       33.3        8.2
   84   1   0   7 34.359  68.718   0.315    4.3     4       13.3        1.3
   85   4   2   0 34.375  68.75    0.316    4.3     4       14.8        1.6
   86   0   2   4 34.471  68.943   0.316    4.28    4        9.6        0.7
   87   4   2   1 34.766  69.532   0.319    4.2     8       12.9        2.4
   88   1   2   4 34.856  69.711   0.319    4.18    8       47.2       31.7
   89   6   0   4 34.93   69.86    0.32     4.16    4       55.0       21.5
   90   4   0   6 35.049  70.098   0.321    4.13    4       98.4       68.2
   91   3   2   3 35.196  70.393   0.322    4.1     8       31.5       13.9
   92   7   0   2 35.241  70.481   0.323    4.09    4       90.3       56.8
   93   2   0   7 35.508  71.015   0.325    4.03    4      209.3      300.8
   94   6   1   3 35.537  71.075   0.325    4.02    8       64.0       56.1
   95   3   1   6 35.697  71.394   0.326    3.98    8       69.0       64.7
   96   4   2   2 35.927  71.853   0.328    3.93    8      182.8      448.2
   97   2   2   4 35.997  71.995   0.329    3.92    8       92.1      113.3
   98   7   0   3 37.156  74.312   0.338    3.69    4      158.4      158.0
   99   0   1   7 37.277  74.555   0.339    3.67    4       38.0        9.0
  100   7   1   1 37.371  74.743   0.339    3.65    8       88.3       97.2
  101   3   0   7 37.389  74.777   0.339    3.65    4       18.6        2.1
  102   5   1   5 37.511  75.021   0.34     3.63    8       23.1        6.6
  103   1   1   7 37.65   75.299   0.341    3.6     8       36.4       16.2
  104   4   2   3 37.828  75.657   0.343    3.57    8       65.4       52.2
  105   3   2   4 37.869  75.738   0.343    3.57    8       90.3       99.2
  106   5   2   1 38.153  76.306   0.345    3.52    8        5.0        0.3
  107   6   1   4 38.201  76.401   0.346    3.51    8       15.7        3.0
  108   1   2   5 38.291  76.582   0.346    3.5     8       59.3       41.9
  109   4   1   6 38.316  76.632   0.347    3.49    8       77.4       71.4
  110   6   0   5 38.363  76.725   0.347    3.49    4      164.1      160.1
  111   5   0   6 38.426  76.852   0.347    3.48    4       92.1       50.3
  112   7   1   2 38.501  77.002   0.348    3.46    8       64.5       49.2
  113   2   1   7 38.759  77.519   0.35     3.42    8      146.5      250.8
  114   5   2   2 39.275  78.55    0.354    3.35    8      141.5      228.7
  115   8   0   0 39.323  78.646   0.354    3.34    2       42.2        5.1
  116   2   2   5 39.395  78.79    0.355    3.33    8      106.9      129.9
  117   0   0   8 39.689  79.377   0.357    3.29    2      150.2       63.4
  118   8   0   1 39.695  79.39    0.357    3.29    4       95.3       51.0
  119   7   0   4 39.781  79.561   0.358    3.28    4      148.0      122.5
  120   4   0   7 39.969  79.937   0.359    3.26    4       11.6        0.7
  121   1   0   8 40.054  80.108   0.36     3.25    4       74.0       30.3
  122   7   1   3 40.362  80.723   0.362    3.21    8       55.1       33.2
  123   4   2   4 40.44   80.879   0.363    3.2     8       99.1      107.1
  124   3   1   7 40.589  81.177   0.364    3.18    8        5.1        0.3
  125   8   0   2 40.806  81.612   0.365    3.16    4       61.5       20.4
  126   5   2   3 41.127  82.254   0.368    3.12    8       52.2       29.0
  127   2   0   8 41.145  82.291   0.368    3.12    4       30.6        5.0
  128   3   2   5 41.217  82.435   0.368    3.12    8      160.9      275.0
  129   6   1   5 41.542  83.084   0.371    3.08    8      127.6      171.1
  130   5   1   6 41.604  83.208   0.371    3.08    8       10.2        1.1
  131   6   2   0 41.801  83.601   0.373    3.06    4      137.2       98.1
  132   0   2   6 42.003  84.007   0.374    3.04    4      135.4       94.9
  133   6   2   1 42.168  84.335   0.375    3.02    8       74.8       57.7
  134   1   2   6 42.365  84.729   0.377    3.01    8      100.3      103.2
  135   6   0   6 42.435  84.869   0.377    3.0     4       73.3       27.5
  136   8   1   0 42.485  84.971   0.378    3.0     4        1.3        0.0
  137   8   0   3 42.644  85.287   0.379    2.98    4       48.3       11.8
  138   8   1   1 42.852  85.703   0.38     2.97    8        7.3        0.5
  139   7   1   4 42.936  85.872   0.381    2.96    8        3.7        0.1
  140   3   0   8 42.953  85.906   0.381    2.96    4        3.4        0.1
  141   7   0   5 43.094  86.188   0.382    2.95    4       19.1        1.8
  142   4   1   7 43.121  86.243   0.382    2.94    8      209.2      439.7
  143   1   1   8 43.206  86.411   0.383    2.94    8      132.9      177.0
  144   5   0   7 43.229  86.458   0.383    2.94    4       47.0       11.1
  145   6   2   2 43.267  86.533   0.383    2.93    8       50.5       25.5
  146   2   2   6 43.446  86.892   0.384    2.92    8       78.4       61.3
  147   5   2   4 43.694  87.388   0.386    2.9     8       11.6        1.3
  148   4   2   5 43.744  87.489   0.387    2.9     8       89.3       78.9
  149   8   1   2 43.949  87.898   0.388    2.89    8      143.1      201.7
  150   2   1   8 44.285  88.57    0.39     2.87    8       20.7        4.2
  151   0   3   1 44.871  89.743   0.394    2.83    4       72.5       25.4


  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   1   0   1   6.457  12.914  7.95371      273.5      9.7      9.9     5.6
    2   2   0   0   9.115  18.231  5.646        902.7     32.0     32.5     5.6
    3   0   0   2   9.187  18.374  5.6025       245.7      8.7      8.9     5.6
    4   2   0   1  10.218  20.437  5.04208     1603.4     56.9     57.7     5.6
    5   1   0   2  10.266  20.533  5.01874       82.9      2.9      3.0     5.6
    6   2   0   2  12.998  25.996  3.97686      786.2     27.9     28.2     5.6
    7   0   1   1  14.295  28.591  3.62244      636.4     22.6     22.8     5.6
    8   3   0   1  14.518  29.036  3.56806     1780.9     63.2     63.7     5.6
    9   1   0   3  14.61   29.22   3.54605     1844.7     65.5     66.0     5.6
   10   1   1   1  15.03   30.059  3.4493       755.6     26.8     27.0     5.6
   11   2   1   0  16.398  32.796  3.16841      356.8     12.7     12.7     5.6
   12   3   0   2  16.636  33.272  3.12435      672.9     23.9     24.0     5.6
   13   2   0   3  16.687  33.374  3.11507      395.3     14.0     14.1     5.7
   14   2   1   1  17.06   34.12   3.04887      527.7     18.7     18.8     5.7
   15   1   1   2  17.09   34.18   3.04368     2581.3     91.6     91.9     5.7
   16   2   1   2  18.925  37.849  2.75793     2818.0    100.0    100.0     5.7
   17   1   0   4  19.207  38.414  2.71884       80.1      2.8      2.8     5.7
   18   0   1   3  19.547  39.095  2.67332     1234.3     43.8     43.7     5.7
   19   3   0   3  19.717  39.434  2.65124       41.0      1.5      1.5     5.7
   20   3   1   1  20.041  40.083  2.61006      103.0      3.7      3.6     5.7
   21   1   1   3  20.111  40.222  2.60141      563.2     20.0     19.9     5.7
   22   4   0   2  20.781  41.562  2.52104     1231.1     43.7     43.5     5.7
   23   2   0   4  20.882  41.764  2.50937      312.2     11.1     11.0     5.7
   24   3   1   2  21.687  43.374  2.42048      521.3     18.5     18.4     5.7
   25   4   1   0  23.184  46.368  2.272        677.4     24.0     23.8     5.7
   26   4   0   3  23.401  46.803  2.25209      116.5      4.1      4.1     5.7
   27   3   0   4  23.455  46.91   2.24722      215.6      7.7      7.6     5.7
   28   4   1   1  23.684  47.369  2.22669      792.6     28.1     27.8     5.7
   29   1   1   4  23.799  47.597  2.21663      261.3      9.3      9.2     5.7
   30   1   0   5  24.011  48.023  2.19813       87.0      3.1      3.1     5.7
   31   3   1   3  24.229  48.459  2.17954       99.7      3.5      3.5     5.7
   32   4   1   2  25.14   50.28   2.10546       61.3      2.2      2.1     5.8
   33   2   1   4  25.227  50.454  2.09865      487.8     17.3     17.1     5.8
   34   5   0   2  25.279  50.558  2.09462      442.3     15.7     15.5     5.8
   35   2   0   5  25.431  50.862  2.08292      257.0      9.1      9.0     5.8
   36   4   0   4  26.733  53.466  1.98843      189.7      6.7      6.6     5.8
   37   4   1   3  27.439  54.878  1.94108      134.0      4.8      4.7     5.8
   38   3   1   4  27.487  54.974  1.93796     1171.9     41.6     40.8     5.8
   39   0   1   5  27.549  55.097  1.93397      817.2     29.0     28.4     5.8
   40   3   0   5  27.679  55.358  1.92556      458.9     16.3     16.0     5.8
   41   5   1   1  27.822  55.644  1.91646      197.5      7.0      6.9     5.8
   42   0   2   0  27.861  55.722  1.914        924.9     32.8     32.2     5.8
   43   1   1   5  27.985  55.969  1.90621       63.7      2.3      2.2     5.8
   44   6   0   0  28.377  56.754  1.882        156.1      5.5      5.4     5.8
   45   0   0   6  28.618  57.235  1.8675       147.3      5.2      5.1     5.8
   46   6   0   1  28.811  57.623  1.856         87.8      3.1      3.0     5.8
   47   1   0   6  29.043  58.086  1.84247      159.6      5.7      5.5     5.8
   48   5   1   2  29.129  58.258  1.83752       84.2      3.0      2.9     5.8
   49   2   2   0  29.567  59.135  1.81267       97.5      3.5      3.4     5.8
   50   2   2   1  29.991  59.982  1.78941      166.7      5.9      5.8     5.8
   51   6   0   2  30.091  60.181  1.78403       37.4      1.3      1.3     5.8
   52   2   0   6  30.297  60.594  1.77303       85.1      3.0      2.9     5.8
   53   4   0   5  30.638  61.275  1.75519      109.3      3.9      3.8     5.8
   54   5   1   3  31.23   62.459  1.72519      681.6     24.2     23.5     5.8
   55   3   1   5  31.331  62.662  1.72019      267.0      9.5      9.2     5.8
   56   6   1   0  31.979  63.957  1.68892      791.2     28.1     27.2     5.9
   57   3   2   1  32.027  64.054  1.68665      373.5     13.3     12.8     5.9
   58   1   2   3  32.077  64.153  1.68431      402.7     14.3     13.8     5.9
   59   6   0   3  32.154  64.308  1.68069      161.7      5.7      5.6     5.9
   60   1   1   6  32.6    65.2    1.66018       51.3      1.8      1.8     5.9
   61   3   2   2  33.233  66.466  1.63209      153.2      5.4      5.2     5.9
   62   2   2   3  33.264  66.527  1.63077       98.2      3.5      3.4     5.9
   63   2   1   6  33.777  67.555  1.60883       34.0      1.2      1.2     5.9
   64   4   1   5  34.099  68.198  1.59547       81.4      2.9      2.8     5.9
   65   1   2   4  34.856  69.711  1.56508       31.7      1.1      1.1     5.9
   66   4   0   6  35.049  70.098  1.55754       68.2      2.4      2.3     5.9
   67   7   0   2  35.241  70.481  1.55016       56.8      2.0      1.9     5.9
   68   2   0   7  35.508  71.015  1.54002      356.9     12.7     12.1     5.9
   69   3   1   6  35.697  71.394  1.53292       64.7      2.3      2.2     5.9
   70   4   2   2  35.927  71.853  1.52443      448.2     15.9     15.2     5.9
   71   2   2   4  35.997  71.995  1.52184      113.3      4.0      3.8     5.9
   72   7   0   3  37.156  74.312  1.48092      158.0      5.6      5.3     6.0
   73   7   1   1  37.371  74.743  1.47363       99.3      3.5      3.3     6.0
   74   4   2   3  37.828  75.657  1.45844       52.2      1.9      1.8     6.0
   75   3   2   4  37.869  75.738  1.45711       99.2      3.5      3.3     6.0
   76   4   1   6  38.316  76.632  1.44269      113.4      4.0      3.8     6.0
   77   6   0   5  38.363  76.725  1.4412       160.1      5.7      5.4     6.0
   78   5   0   6  38.426  76.852  1.43919       50.3      1.8      1.7     6.0
   79   7   1   2  38.501  77.002  1.43682       49.2      1.7      1.6     6.0
   80   2   1   7  38.759  77.519  1.42873      250.8      8.9      8.4     6.0
   81   5   2   2  39.275  78.55   1.41295      228.7      8.1      7.6     6.0
   82   2   2   5  39.395  78.79   1.40934      129.9      4.6      4.3     6.0
   83   0   0   8  39.689  79.377  1.40062      114.4      4.1      3.8     6.0
   84   7   0   4  39.781  79.561  1.39792      122.5      4.3      4.1     6.0
   85   1   0   8  40.054  80.108  1.38997       30.3      1.1      1.0     6.0
   86   7   1   3  40.362  80.723  1.38117       33.2      1.2      1.1     6.1
   87   4   2   4  40.44   80.879  1.37896      107.1      3.8      3.6     6.1
   88   5   2   3  41.127  82.254  1.35992       34.0      1.2      1.1     6.1
   89   3   2   5  41.217  82.435  1.35747      275.0      9.8      9.1     6.1
   90   6   1   5  41.542  83.084  1.34877      171.1      6.1      5.7     6.1
   91   6   2   0  41.801  83.601  1.34195       98.1      3.5      3.2     6.1
   92   0   2   6  42.003  84.007  1.33666       94.9      3.4      3.1     6.1
   93   6   2   1  42.168  84.335  1.33242       57.7      2.0      1.9     6.1
   94   1   2   6  42.365  84.729  1.32739      103.2      3.7      3.4     6.1
   95   4   1   7  43.121  86.243  1.30856      441.5     15.7     14.5     6.1
   96   1   1   8  43.206  86.411  1.30651      188.1      6.7      6.2     6.1
   97   2   2   6  43.446  86.892  1.3007        61.3      2.2      2.0     6.1
   98   4   2   5  43.744  87.489  1.29361       78.9      2.8      2.6     6.2
   99   8   1   2  43.949  87.898  1.28882      201.7      7.2      6.6     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)