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

2, t-stibnite, syn, at 0.0001 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 =  11.269    alpha =   90.0 
             b =   3.9717   beta  =   90.0 
             c =  11.129    gamma =   90.0 

    Unit cell volume (cub. angs.) =   498.1 

    Molar volume ( cub.cm/mol.) =    75.01

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

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

   1 0.0164  0.25    0.6745   0.0    Bi    = 1.00
   2 0.3406  0.25    0.4661   0.0    Bi    = 1.00
   3 0.0494  0.25    0.1311   0.0    S     = 1.00
   4 0.3773  0.25    0.0604   0.0    S     = 1.00
   5 0.2165  0.25    0.8069   0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0164     0.25       0.6745
     2       2     0.3406     0.25       0.4661
     3       3     0.0494     0.25       0.1311
     4       4     0.3773     0.25       0.0604
     5       5     0.2165     0.25       0.8069
     6       1     0.4836     0.75       0.1745
     7       2     0.1594     0.75       0.9661
     8       3     0.4506     0.75       0.6311
     9       4     0.1227     0.75       0.5604
    10       5     0.2835     0.75       0.3069
    11       1     0.5164     0.25       0.8255
    12       2     0.8406     0.25       0.0339
    13       3     0.5494     0.25       0.3689
    14       4     0.8773     0.25       0.4396
    15       5     0.7165     0.25       0.6931
    16       1     0.9836     0.75       0.3255
    17       2     0.6594     0.75       0.5339
    18       3     0.9506     0.75       0.8689
    19       4     0.6227     0.75       0.9396
    20       5     0.7835     0.75       0.1931


X-ray density (g/cm cub.)   =      6.85

MU (1/cm) =    1451.438    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
                                                 2.6937       5
                                                 2.644        4
                                                 2.644        4
                                                 3.0481       4
                                                 3.3859       5
                                                 3.0289       3
                                                 3.0289       3
    2    Bi                  3.624        7
                                                 2.9753       3
                                                 2.9753       3
                                                 3.3278       4
                                                 3.3278       4
                                                 2.738        5
                                                 2.738        5
                                                 2.5897       3
    3    S                   4.368       11
                                                 3.9717       3
                                                 3.9717       3
                                                 3.7779       4
                                                 4.0699       5
                                                 3.8381       5
                                                 3.8381       5
                                                 3.9432       4
                                                 3.7011       3
                                                 3.7011       3
                                                 3.6604       5
                                                 3.6604       5
    4    S                   4.368        9
                                                 3.7779       3
                                                 3.9717       4
                                                 3.9717       4
                                                 3.353        5
                                                 3.5478       5
                                                 3.5478       5
                                                 3.9432       3
                                                 3.6604       4
                                                 3.6604       4
    5    S                   4.368       10
                                                 4.0699       3
                                                 3.353        4
                                                 3.9717       5
                                                 3.9717       5
                                                 3.8381       3
                                                 3.8381       3
                                                 3.5478       4
                                                 3.5478       4
                                                 3.6604       3
                                                 3.6604       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  5.582  11.165   0.063  208.38    4       25.5      217.8
    2   2   0   0  7.857  15.715   0.089  104.07    2      162.9     2226.7
    3   0   0   2  7.957  15.914   0.09   101.43    2       91.5      684.1
    4   2   0   1  8.814  17.628   0.099   82.25    4      129.4     2219.8
    5   1   0   2  8.881  17.762   0.1     80.98    4       69.7      634.8
    6   2   0   2 11.219  22.437   0.126   49.94    4      237.3     4535.7
    7   0   1   1 11.884  23.767   0.134   44.28    4      183.7     2408.7
    8   3   0   1 12.499  24.999   0.14    39.83    4      351.7     7944.9
    9   1   1   1 12.531  25.062   0.141   39.62    8      181.9     4225.2
   10   1   0   3 12.627  25.254   0.142   38.99    4      333.7     6997.3
   11   2   1   0 13.726  27.452   0.154   32.68    4      195.5     2012.9
   12   2   1   1 14.31   28.62    0.16    29.91    8      190.1     3486.9
   13   3   0   2 14.324  28.649   0.161   29.85    4      145.0     1011.2
   14   1   1   2 14.353  28.705   0.161   29.72    8      299.5     8594.4
   15   2   0   3 14.395  28.79    0.161   29.53    4      158.1     1190.8
   16   4   0   0 15.868  31.735   0.177   23.97    2       71.5       98.9
   17   2   1   2 15.945  31.889   0.178   23.72    8      306.5     7184.3
   18   0   0   4 16.073  32.145   0.18    23.31    2       52.4       51.6
   19   4   0   1 16.382  32.764   0.183   22.37    4       13.1        6.2
   20   0   1   3 16.507  33.013   0.184   22.0     4      293.9     3063.9
   21   1   0   4 16.569  33.138   0.185   21.83    4      118.3      492.5
   22   3   1   1 16.895  33.789   0.189   20.92    8       27.8       52.0
   23   3   0   3 16.968  33.935   0.189   20.73    4       54.7      100.0
   24   1   1   3 16.992  33.984   0.19    20.66    8      190.2     2409.5
   25   4   0   2 17.846  35.692   0.199   18.56    4      352.4     3716.5
   26   2   0   4 17.985  35.97    0.2     18.25    4      197.0     1141.6
   27   3   1   2 18.323  36.645   0.204   17.52    8      160.7     1459.1
   28   2   1   3 18.379  36.758   0.205   17.4     8       23.2       30.3
   29   4   1   0 19.586  39.171   0.218   15.12    4      303.7     2249.2
   30   4   1   1 20.016  40.033   0.222   14.41    8      275.5     3525.4
   31   4   0   3 20.079  40.159   0.223   14.31    4      138.2      440.8
   32   3   0   4 20.153  40.306   0.224   14.19    4      107.4      264.1
   33   1   1   4 20.174  40.348   0.224   14.16    8      164.7     1239.1
   34   5   0   1 20.408  40.817   0.226   13.8     4       15.4        5.3
   35   3   1   3 20.512  41.023   0.227   13.65    8       65.2      186.8
   36   1   0   5 20.656  41.312   0.229   13.43    4      113.1      276.9
   37   4   1   2 21.264  42.529   0.235   12.59    8      134.1      729.7
   38   2   1   4 21.384  42.769   0.237   12.43    8      190.0     1447.5
   39   5   0   2 21.638  43.276   0.239   12.11    4      207.7      841.7
   40   2   0   5 21.845  43.689   0.242   11.85    4      217.0      899.5
   41   0   2   0 22.823  45.646   0.252   10.74    2      613.7     3259.2
   42   4   0   4 22.899  45.798   0.253   10.65    4      188.3      608.9
   43   4   1   3 23.223  46.447   0.256   10.32    8       77.3      198.9
   44   3   1   4 23.289  46.577   0.257   10.26    8      402.0     5343.5
   45   0   1   5 23.373  46.745   0.258   10.17    4      401.6     2645.7
   46   5   1   1 23.516  47.033   0.259   10.03    8      182.6     1078.4
   47   1   2   1 23.572  47.143   0.26     9.98    8       19.8       12.6
   48   5   0   3 23.572  47.144   0.26     9.98    4      247.4      984.5
   49   3   0   5 23.72   47.439   0.261    9.84    4      322.6     1650.4
   50   1   1   5 23.738  47.476   0.261    9.82    8       93.8      278.6
   51   6   0   0 24.213  48.425   0.266    9.39    2      401.5     1220.1
   52   2   2   0 24.285  48.569   0.267    9.33    4      132.0      262.1
   53   0   2   2 24.321  48.642   0.267    9.29    4       74.7       83.7
   54   0   0   6 24.537  49.074   0.27     9.11    2      303.8      677.5
   55   6   0   1 24.577  49.155   0.27     9.08    4      102.9      154.9
   56   5   1   2 24.622  49.244   0.27     9.04    8      197.2     1133.3
   57   2   2   1 24.649  49.297   0.271    9.02    8      102.5      305.6
   58   1   2   2 24.676  49.351   0.271    8.99    8       57.7       96.6
   59   2   1   5 24.809  49.619   0.272    8.88    8       47.3       64.0
   60   1   0   6 24.89   49.779   0.273    8.82    4      208.7      619.1
   61   6   0   2 25.649  51.298   0.281    8.24    4      102.4      139.2
   62   2   2   2 25.718  51.436   0.282    8.19    8      199.9     1055.1
   63   4   1   4 25.77   51.54    0.282    8.15    8       47.6       59.6
   64   2   0   6 25.926  51.851   0.284    8.04    4      179.6      417.9
   65   5   0   4 26.093  52.187   0.286    7.92    4       47.5       28.8
   66   4   0   5 26.171  52.341   0.286    7.87    4      185.7      437.1
   67   3   2   1 26.371  52.742   0.288    7.73    8      297.4     2204.3
   68   5   1   3 26.388  52.776   0.288    7.72    8      237.1     1399.4
   69   1   2   3 26.439  52.878   0.289    7.69    8      284.8     2009.7
   70   3   1   5 26.524  53.048   0.29     7.63    8      121.3      361.9
   71   6   1   0 26.979  53.959   0.294    7.34    4      307.9     1121.9
   72   6   1   1 27.317  54.635   0.298    7.13    8      119.2      327.1
   73   6   0   3 27.367  54.734   0.298    7.1     4      130.7      195.7
   74   3   2   2 27.392  54.784   0.299    7.09    8      113.3      293.3
   75   2   2   3 27.433  54.866   0.299    7.07    8      131.5      393.9
   76   3   0   6 27.591  55.181   0.301    6.97    4        7.4        0.6
   77   1   1   6 27.607  55.214   0.301    6.97    8      124.1      346.0
   78   6   1   2 28.315  56.63    0.308    6.58    8       23.5       11.7
   79   4   2   0 28.331  56.662   0.308    6.57    4       60.8       39.1
   80   0   2   4 28.461  56.921   0.309    6.5     4       47.7       23.8
   81   2   1   6 28.574  57.148   0.31     6.44    8       21.9       10.0
   82   4   2   1 28.658  57.316   0.311    6.4     8        6.1        0.8
   83   5   1   4 28.731  57.462   0.312    6.36    8       78.3      125.8
   84   1   2   4 28.779  57.558   0.313    6.34    8      106.8      233.0
   85   4   1   5 28.803  57.606   0.313    6.33    8       18.9        7.3
   86   7   0   1 28.911  57.823   0.314    6.27    4       39.3       15.7
   87   3   2   3 29.039  58.078   0.315    6.21    8       45.6       41.6
   88   5   0   5 29.103  58.206   0.316    6.18    4       83.4       69.4
   89   1   0   7 29.294  58.588   0.318    6.09    4       18.5        3.4
   90   4   2   2 29.626  59.253   0.321    5.94    8      298.6     1707.4
   91   6   0   4 29.658  59.316   0.321    5.92    4       92.4       81.5
   92   2   2   4 29.721  59.442   0.322    5.9     8      166.4      526.3
   93   4   0   6 29.815  59.631   0.323    5.85    4      194.0      355.2
   94   7   0   2 29.874  59.749   0.323    5.83    4       71.5       48.0
   95   6   1   3 29.929  59.858   0.324    5.8     8      141.0      372.3
   96   3   1   6 30.14   60.281   0.326    5.71    8      134.6      333.8
   97   2   0   7 30.226  60.452   0.327    5.68    4      286.1      749.3
   98   4   2   3 31.198  62.397   0.336    5.29    8      119.5      243.7
   99   3   2   4 31.252  62.504   0.337    5.27    8       92.8      146.4
  100   7   1   1 31.393  62.786   0.338    5.22    8      216.4      788.2
  101   5   2   1 31.439  62.877   0.339    5.2     8       11.3        2.1
  102   7   0   3 31.439  62.878   0.339    5.2     4      332.7      928.3
  103   0   1   7 31.458  62.916   0.339    5.2     4       26.6        5.9
  104   5   1   5 31.576  63.151   0.34     5.15    8       31.3       16.2
  105   1   2   5 31.621  63.242   0.34     5.14    8       98.1      159.5
  106   3   0   7 31.743  63.485   0.342    5.1     4       44.9       16.5
  107   1   1   7 31.758  63.516   0.342    5.09    8       51.7       43.9
  108   6   1   4 32.105  64.21    0.345    4.97    8       28.4       13.0
  109   4   1   6 32.255  64.511   0.346    4.92    8      126.0      251.9
  110   7   1   2 32.312  64.623   0.347    4.9     8      187.9      557.9
  111   5   2   2 32.356  64.713   0.347    4.89    8      180.9      515.8
  112   6   0   5 32.454  64.908   0.348    4.86    4      154.3      186.4
  113   2   2   5 32.514  65.027   0.349    4.84    8      187.4      547.9
  114   5   0   6 32.536  65.073   0.349    4.83    4      164.1      209.6
  115   2   1   7 32.648  65.297   0.35     4.79    8      287.4     1276.4
  116   8   0   0 33.15   66.3     0.355    4.64    2      115.5       49.9
  117   4   2   4 33.327  66.654   0.357    4.59    8      164.8      401.6
  118   8   0   1 33.449  66.898   0.358    4.55    4      135.9      135.6
  119   7   0   4 33.559  67.119   0.359    4.52    4      275.8      554.4
  120   0   0   8 33.622  67.244   0.359    4.5     2      233.1      197.3
  121   4   0   7 33.802  67.603   0.361    4.45    4       81.4       47.6
  122   7   1   3 33.813  67.625   0.361    4.45    8        4.9        0.3
  123   5   2   3 33.856  67.713   0.362    4.44    8      218.0      680.0
  124   1   0   8 33.912  67.823   0.362    4.42    4      149.9      160.2
  125   3   2   5 33.974  67.947   0.363    4.41    8      282.6     1134.4
  126   3   1   7 34.105  68.21    0.364    4.37    8        4.2        0.2
  127   8   0   2 34.338  68.677   0.366    4.31    4       84.9       50.1
  128   6   2   0 34.367  68.735   0.366    4.3     4      354.4      871.1
  129   0   2   6 34.629  69.257   0.369    4.24    4      267.8      489.9
  130   6   2   1 34.661  69.322   0.369    4.23    8       90.9      112.7
  131   2   0   8 34.774  69.547   0.37     4.2     4       97.3       64.1
  132   6   1   5 34.792  69.583   0.37     4.2     8      304.7     1256.1
  133   5   1   6 34.871  69.742   0.371    4.18    8      106.4      152.6
  134   1   2   6 34.914  69.829   0.372    4.17    8      183.8      453.9
  135   8   1   0 35.465  70.93    0.377    4.04    4       62.1       25.1
  136   6   2   2 35.536  71.073   0.377    4.02    8       90.5      106.2
  137   6   0   6 35.708  71.417   0.379    3.98    4      215.2      297.4
  138   8   1   1 35.755  71.51    0.379    3.97    8      136.8      239.5
  139   2   2   6 35.765  71.531   0.379    3.97    8      159.3      324.9
  140   8   0   3 35.798  71.596   0.38     3.96    4      100.1       64.0
  141   7   1   4 35.862  71.724   0.38     3.95    8       82.5       86.8
  142   0   3   1 35.869  71.737   0.38     3.95    4      135.9      117.5
  143   5   2   4 35.905  71.809   0.381    3.94    8       42.3       22.7
  144   4   2   5 35.969  71.938   0.381    3.93    8      165.1      345.2
  145   4   1   7 36.097  72.194   0.382    3.9     8      361.1     1639.5
  146   1   3   1 36.15   72.3     0.383    3.89    8      140.9      248.9
  147   3   0   8 36.19   72.38    0.383    3.88    4       13.5        1.1
  148   7   0   5 36.193  72.387   0.383    3.88    4       48.6       14.7
  149   1   1   8 36.204  72.408   0.383    3.88    8      245.8      755.0
  150   5   0   7 36.364  72.728   0.385    3.84    4       66.5       27.4
  151   8   1   2 36.619  73.238   0.387    3.79    8      248.3      753.8
  152   2   3   0 36.703  73.407   0.388    3.78    4      145.7      129.2
  153   6   2   3 36.975  73.951   0.39     3.72    8      115.7      160.8
  154   2   3   1 36.989  73.979   0.391    3.72    8      149.0      266.6
  155   1   3   2 37.01   74.021   0.391    3.72    8      222.9      595.7
  156   2   1   8 37.043  74.085   0.391    3.71    8       29.7       10.6
  157   3   2   6 37.166  74.331   0.392    3.69    8        6.5        0.5
  158   8   0   4 37.801  75.602   0.398    3.58    4       38.7        8.7
  159   2   3   2 37.842  75.685   0.398    3.57    8      228.5      600.9
  160   6   1   6 37.955  75.91    0.399    3.55    8      131.8      199.0
  161   8   1   3 38.042  76.084   0.4      3.54    8       12.9        1.9
  162   4   0   8 38.136  76.273   0.401    3.52    4      108.7       67.1
  163   0   3   3 38.153  76.307   0.401    3.52    4      217.0      267.1
  164   9   0   1 38.248  76.496   0.402    3.5     4      271.8      417.2
  165   7   2   1 38.303  76.607   0.402    3.49    8       35.3       14.0
  166   3   3   1 38.373  76.746   0.403    3.48    8       24.2        6.6
  167   3   1   8 38.426  76.851   0.403    3.48    8       78.8       69.5
  168   1   3   3 38.429  76.857   0.403    3.48    8      142.8      228.4
  169   7   1   5 38.429  76.858   0.403    3.48    8      168.5      318.1
  170   5   2   5 38.471  76.941   0.404    3.47    8       74.6       62.3
  171   5   1   7 38.596  77.192   0.405    3.45    8       35.3       13.9
  172   1   2   7 38.637  77.275   0.405    3.44    8       16.5        3.0
  173   1   0   9 38.804  77.609   0.407    3.42    4      179.7      177.9
  174   6   2   4 38.957  77.913   0.408    3.4     8       82.7       74.9
  175   9   0   2 39.092  78.184   0.409    3.38    4      129.0       90.6
  176   4   2   6 39.095  78.19    0.409    3.38    8      173.8      329.0
  177   7   2   2 39.147  78.294   0.41     3.37    8       64.1       44.6
  178   3   3   2 39.216  78.432   0.41     3.36    8      120.3      156.6
  179   2   3   3 39.251  78.501   0.411    3.35    8       18.2        3.6
  180   7   0   6 39.313  78.627   0.411    3.35    4      131.7       93.5
  181   6   0   7 39.403  78.806   0.412    3.33    4       85.3       39.1
  182   2   2   7 39.458  78.916   0.413    3.33    8      256.7      706.5
  183   2   0   9 39.624  79.248   0.414    3.3     4      114.3       69.6
  184   4   3   0 40.006  80.012   0.417    3.25    4      235.9      291.9
  185   8   1   4 40.006  80.013   0.417    3.25    8      200.2      420.4
  186   4   3   1 40.284  80.569   0.42     3.22    8      213.4      472.6
  187   8   0   5 40.326  80.652   0.42     3.21    4       86.4       38.7
  188   4   1   8 40.336  80.673   0.42     3.21    8       29.3        8.9
  189   1   3   4 40.387  80.775   0.421    3.21    8      127.4      167.8
  190   9   1   1 40.446  80.893   0.421    3.2     8      127.8      168.5
  191   9   0   3 40.488  80.975   0.421    3.2     4       42.0        9.1
  192   7   2   3 40.542  81.084   0.422    3.19    8      299.5      922.3
  193   5   0   8 40.594  81.188   0.422    3.18    4      258.8      343.6
  194   3   3   3 40.61   81.221   0.423    3.18    8       50.3       26.0
  195   0   1   9 40.724  81.448   0.423    3.17    4      322.7      532.1
  196   3   2   7 40.816  81.633   0.424    3.16    8       40.3       16.6
  197   3   0   9 40.981  81.962   0.426    3.14    4      224.6      255.4
  198   1   1   9 40.995  81.989   0.426    3.14    8       55.0       30.6
  199   4   3   2 41.117  82.234   0.427    3.13    8      104.7      110.5
  200   2   3   4 41.199  82.399   0.428    3.12    8      148.6      222.0
  201   9   1   2 41.278  82.557   0.428    3.11    8       45.6       20.9
  202   6   2   5 41.463  82.925   0.43     3.09    8      139.3      193.2
  203   7   1   6 41.497  82.994   0.43     3.09    8      211.7      446.1
  204   5   2   6 41.538  83.076   0.43     3.08    8      147.6      216.5
  205   6   1   7 41.586  83.172   0.431    3.08    8       41.8       17.4
  206   2   1   9 41.804  83.608   0.433    3.06    8        0.8        0.0
  207   8   2   0 42.1    84.201   0.435    3.03    4      104.3       53.2
  208   8   2   1 42.376  84.752   0.437    3.0     8      122.5      145.4
  209   9   0   4 42.424  84.848   0.438    3.0     4      197.8      189.2
  210   7   2   4 42.478  84.956   0.438    3.0     8      249.7      602.6
  211   4   3   3 42.498  84.997   0.439    2.99    8       61.1       36.1
  212   8   1   5 42.499  84.998   0.439    2.99    8      117.3      132.8
  213   0   2   8 42.536  85.072   0.439    2.99    4      211.2      215.1
  214   3   3   4 42.546  85.092   0.439    2.99    8      319.4      983.6
  215   0   3   5 42.607  85.214   0.439    2.99    4      319.0      489.8
  216   9   1   3 42.659  85.317   0.44     2.98    8       99.5       95.2
  217   4   2   7 42.703  85.405   0.44     2.98    8       73.7       52.2
  218   5   3   1 42.713  85.425   0.44     2.98    8      145.1      202.0
  219   5   1   8 42.764  85.528   0.441    2.97    8      168.3      271.6
  220   1   2   8 42.805  85.609   0.441    2.97    8      135.6      175.9
  221   4   0   9 42.866  85.732   0.442    2.96    4      175.4      147.1
  222   1   3   5 42.876  85.751   0.442    2.96    8       75.1       53.8
  223   7   0   7 42.917  85.834   0.442    2.96    4        6.4        0.2
  224  10   0   0 43.121  86.242   0.444    2.94    2       71.8       12.2
  225   3   1   9 43.148  86.296   0.444    2.94    8       52.3       25.9
  226   8   2   2 43.202  86.404   0.444    2.94    8       76.7       55.7
  227   8   0   6 43.365  86.731   0.446    2.93    4       88.4       36.9
  228  10   0   1 43.396  86.792   0.446    2.92    4      159.7      120.3
  229   5   3   2 43.538  87.076   0.447    2.91    8      157.8      234.0
  230   6   0   8 43.555  87.111   0.447    2.91    4      145.4       99.3
  231   2   2   8 43.609  87.219   0.448    2.91    8       87.7       72.2
  232   2   3   5 43.68   87.361   0.448    2.91    8       38.2       13.7
  233   0   0  10 43.8    87.599   0.449    2.9     2      115.6       31.2
  234   1   0  10 44.067  88.135   0.451    2.88    4      147.5      101.0
  235  10   0   2 44.22   88.44    0.453    2.87    4      207.5      199.3
  236   4   3   4 44.423  88.846   0.454    2.86    8       38.5       13.7
  237   6   2   6 44.491  88.982   0.455    2.86    8      195.5      352.1
  238   8   2   3 44.576  89.151   0.456    2.85    8       91.0       76.1
  239   9   1   4 44.583  89.165   0.456    2.85    8      229.9      485.5
  240   2   0  10 44.871  89.741   0.458    2.83    4        0.6        0.0
  241   9   0   5 44.898  89.796   0.458    2.83    4      110.4       55.7
  242   5   3   3 44.911  89.822   0.458    2.83    8      191.5      335.0
  243   3   2   8 44.948  89.897   0.459    2.83    8       12.3        1.4
  244   7   2   5 44.952  89.904   0.459    2.83    8       44.3       18.0


  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   1   0   1   5.582  11.165  7.91843      217.8      2.5      2.6     5.6
    2   2   0   0   7.857  15.715  5.6345      2226.7     25.9     26.2     5.6
    3   0   0   2   7.957  15.914  5.5645       684.1      8.0      8.0     5.6
    4   2   0   1   8.814  17.628  5.02694     2219.8     25.8     26.0     5.6
    5   1   0   2   8.881  17.762  4.98938      634.8      7.4      7.4     5.6
    6   2   0   2  11.219  22.437  3.95921     4535.7     52.8     53.0     5.6
    7   0   1   1  11.884  23.767  3.74063     2408.7     28.0     28.1     5.6
    8   3   0   1  12.499  24.999  3.55907     7944.9     92.4     92.7     5.6
    9   1   1   1  12.531  25.062  3.55015     4225.2     49.2     49.3     5.6
   10   1   0   3  12.627  25.254  3.52365     6997.3     81.4     81.6     5.6
   11   2   1   0  13.726  27.452  3.24627     2012.9     23.4     23.4     5.6
   12   2   1   1  14.31   28.62   3.11639     4498.1     52.3     52.3     5.6
   13   1   1   2  14.353  28.705  3.10738     8594.4    100.0    100.0     5.6
   14   2   0   3  14.395  28.79   3.09842     1190.8     13.9     13.9     5.6
   15   4   0   0  15.868  31.735  2.81725       98.9      1.2      1.1     5.6
   16   2   1   2  15.945  31.889  2.80399     7184.3     83.6     83.4     5.6
   17   0   1   3  16.507  33.013  2.71104     3063.9     35.6     35.5     5.6
   18   1   0   4  16.569  33.138  2.70114      492.5      5.7      5.7     5.6
   19   1   1   3  16.992  33.984  2.63583     2509.5     29.2     29.1     5.7
   20   4   0   2  17.846  35.692  2.51347     3716.5     43.2     43.0     5.7
   21   2   0   4  17.985  35.97   2.49469     1141.6     13.3     13.2     5.7
   22   3   1   2  18.323  36.645  2.45026     1459.1     17.0     16.9     5.7
   23   4   1   0  19.586  39.171  2.29786     2249.2     26.2     25.9     5.7
   24   4   1   1  20.016  40.033  2.25039     3525.4     41.0     40.6     5.7
   25   4   0   3  20.079  40.159  2.2436       440.8      5.1      5.1     5.7
   26   1   1   4  20.174  40.348  2.23354     1503.2     17.5     17.3     5.7
   27   3   1   3  20.512  41.023  2.1983       186.8      2.2      2.1     5.7
   28   1   0   5  20.656  41.312  2.18361      276.9      3.2      3.2     5.7
   29   4   1   2  21.264  42.529  2.1239       729.7      8.5      8.4     5.7
   30   2   1   4  21.384  42.769  2.11253     1447.5     16.8     16.6     5.7
   31   5   0   2  21.638  43.276  2.08896      841.7      9.8      9.7     5.7
   32   2   0   5  21.845  43.689  2.07013      899.5     10.5     10.3     5.7
   33   0   2   0  22.823  45.646  1.98585     3259.2     37.9     37.3     5.7
   34   4   0   4  22.899  45.798  1.97961      608.9      7.1      7.0     5.7
   35   4   1   3  23.223  46.447  1.95346      198.9      2.3      2.3     5.7
   36   3   1   4  23.289  46.577  1.94828     5343.5     62.2     61.1     5.7
   37   0   1   5  23.373  46.745  1.94168     2645.7     30.8     30.3     5.7
   38   5   1   1  23.516  47.033  1.93047     1078.4     12.5     12.3     5.7
   39   5   0   3  23.572  47.144  1.92617      997.1     11.6     11.4     5.7
   40   3   0   5  23.72   47.439  1.91488     1929.0     22.4     22.0     5.7
   41   6   0   0  24.213  48.425  1.87817     1220.1     14.2     13.9     5.7
   42   2   2   0  24.285  48.569  1.87293      262.1      3.0      3.0     5.7
   43   0   0   6  24.537  49.074  1.85483      677.5      7.9      7.7     5.7
   44   6   0   1  24.577  49.155  1.85198      154.9      1.8      1.8     5.7
   45   5   1   2  24.622  49.244  1.84883     1438.9     16.7     16.4     5.7
   46   1   2   2  24.676  49.351  1.84508       96.6      1.1      1.1     5.7
   47   1   0   6  24.89   49.779  1.83021      619.1      7.2      7.1     5.7
   48   6   0   2  25.649  51.298  1.77953      139.2      1.6      1.6     5.8
   49   2   2   2  25.718  51.436  1.77508     1055.1     12.3     12.0     5.8
   50   2   0   6  25.926  51.851  1.76183      417.9      4.9      4.7     5.8
   51   4   0   5  26.171  52.341  1.74649      437.1      5.1      5.0     5.8
   52   3   2   1  26.371  52.742  1.73417     3603.7     41.9     40.9     5.8
   53   1   2   3  26.439  52.878  1.73002     2009.7     23.4     22.8     5.8
   54   3   1   5  26.524  53.048  1.72487      361.9      4.2      4.1     5.8
   55   6   1   0  26.979  53.959  1.69789     1121.9     13.1     12.7     5.8
   56   6   1   1  27.317  54.635  1.67847      327.1      3.8      3.7     5.8
   57   3   2   2  27.392  54.784  1.67426      489.0      5.7      5.5     5.8
   58   2   2   3  27.433  54.866  1.67192      393.9      4.6      4.5     5.8
   59   1   1   6  27.607  55.214  1.66221      346.0      4.0      3.9     5.8
   60   5   1   4  28.731  57.462  1.60243      125.8      1.5      1.4     5.8
   61   1   2   4  28.779  57.558  1.59998      240.3      2.8      2.7     5.8
   62   4   2   2  29.626  59.253  1.5582      1707.4     19.9     19.2     5.8
   63   2   2   4  29.721  59.442  1.55369      526.3      6.1      5.9     5.8
   64   4   0   6  29.815  59.631  1.54921      355.2      4.1      4.0     5.8
   65   6   1   3  29.929  59.858  1.54387      372.3      4.3      4.2     5.8
   66   3   1   6  30.14   60.281  1.53406      333.8      3.9      3.8     5.8
   67   2   0   7  30.226  60.452  1.53011      749.3      8.7      8.4     5.8
   68   4   2   3  31.198  62.397  1.48702      243.7      2.8      2.7     5.8
   69   3   2   4  31.252  62.504  1.48473      146.4      1.7      1.6     5.8
   70   7   1   1  31.393  62.786  1.47873      788.2      9.2      8.8     5.9
   71   0   1   7  31.458  62.916  1.47599      936.4     10.9     10.5     5.9
   72   1   2   5  31.621  63.242  1.46916      159.5      1.9      1.8     5.9
   73   4   1   6  32.255  64.511  1.4433       251.9      2.9      2.8     5.9
   74   7   1   2  32.312  64.623  1.44106      557.9      6.5      6.2     5.9
   75   5   2   2  32.356  64.713  1.43928      515.8      6.0      5.8     5.9
   76   6   0   5  32.454  64.908  1.43542      186.4      2.2      2.1     5.9
   77   2   2   5  32.514  65.027  1.43308      757.5      8.8      8.4     5.9
   78   2   1   7  32.648  65.297  1.42782     1276.4     14.9     14.2     5.9
   79   4   2   4  33.327  66.654  1.402        401.6      4.7      4.5     5.9
   80   8   0   1  33.449  66.898  1.39748      135.6      1.6      1.5     5.9
   81   7   0   4  33.559  67.119  1.39341      554.4      6.5      6.2     5.9
   82   0   0   8  33.622  67.244  1.39113      197.3      2.3      2.2     5.9
   83   5   2   3  33.856  67.713  1.38263      680.0      7.9      7.5     5.9
   84   1   0   8  33.912  67.823  1.38064      160.2      1.9      1.8     5.9
   85   3   2   5  33.974  67.947  1.37843     1134.4     13.2     12.6     5.9
   86   6   2   0  34.367  68.735  1.36455      921.2     10.7     10.2     5.9
   87   0   2   6  34.629  69.257  1.35552      489.9      5.7      5.4     5.9
   88   6   2   1  34.661  69.322  1.3544       112.7      1.3      1.2     5.9
   89   6   1   5  34.792  69.583  1.34996     1320.1     15.4     14.6     5.9
   90   5   1   6  34.871  69.742  1.34727      152.6      1.8      1.7     5.9
   91   1   2   6  34.914  69.829  1.34582      453.9      5.3      5.0     5.9
   92   6   2   2  35.536  71.073  1.32528      106.2      1.2      1.2     5.9
   93   6   0   6  35.708  71.417  1.31974      297.4      3.5      3.3     5.9
   94   2   2   6  35.765  71.531  1.31792      564.4      6.6      6.2     5.9
   95   0   3   1  35.869  71.737  1.31463      204.3      2.4      2.3     5.9
   96   4   2   5  35.969  71.938  1.31146      345.2      4.0      3.8     5.9
   97   4   1   7  36.097  72.194  1.30743     1639.5     19.1     18.1     5.9
   98   1   3   1  36.15   72.3    1.30578      248.9      2.9      2.7     5.9
   99   1   1   8  36.204  72.408  1.3041       770.9      9.0      8.5     5.9
  100   8   1   2  36.619  73.238  1.29135      753.8      8.8      8.3     6.0
  101   2   3   0  36.703  73.407  1.2888       129.2      1.5      1.4     6.0
  102   1   3   2  37.01   74.021  1.27962     1023.1     11.9     11.2     6.0
  103   2   3   2  37.842  75.685  1.25557      600.9      7.0      6.6     6.0
  104   6   1   6  37.955  75.91   1.25241      199.0      2.3      2.2     6.0
  105   0   3   3  38.153  76.307  1.24688      334.1      3.9      3.7     6.0
  106   9   0   1  38.248  76.496  1.24426      417.2      4.9      4.6     6.0
  107   7   1   5  38.429  76.858  1.2393       616.0      7.2      6.7     6.0
  108   1   0   9  38.804  77.609  1.22918      177.9      2.1      1.9     6.0
  109   4   2   6  39.095  78.19   1.22148      419.6      4.9      4.6     6.0
  110   3   3   2  39.216  78.432  1.21832      156.6      1.8      1.7     6.0
  111   7   0   6  39.313  78.627  1.21579       93.5      1.1      1.0     6.0
  112   2   2   7  39.458  78.916  1.21206      706.5      8.2      7.7     6.0
  113   8   1   4  40.006  80.013  1.19818      712.3      8.3      7.7     6.0
  114   4   3   1  40.284  80.569  1.19131      472.6      5.5      5.1     6.1
  115   1   3   4  40.387  80.775  1.18879      167.8      2.0      1.8     6.1
  116   9   1   1  40.446  80.893  1.18736      168.5      2.0      1.8     6.1
  117   7   2   3  40.542  81.084  1.18503      922.3     10.7     10.0     6.1
  118   5   0   8  40.594  81.188  1.18378      369.6      4.3      4.0     6.1
  119   0   1   9  40.724  81.448  1.18066      532.1      6.2      5.7     6.1
  120   3   0   9  40.981  81.962  1.17455      286.0      3.3      3.1     6.1
  121   4   3   2  41.117  82.234  1.17135      110.5      1.3      1.2     6.1
  122   2   3   4  41.199  82.399  1.16943      222.0      2.6      2.4     6.1
  123   6   2   5  41.463  82.925  1.16333      193.2      2.2      2.1     6.1
  124   7   1   6  41.497  82.994  1.16254      446.1      5.2      4.8     6.1
  125   5   2   6  41.538  83.076  1.16161      216.5      2.5      2.3     6.1
  126   8   2   1  42.376  84.752  1.14286      145.4      1.7      1.6     6.1
  127   9   0   4  42.424  84.848  1.14181      189.2      2.2      2.0     6.1
  128   7   2   4  42.478  84.956  1.14063      771.5      9.0      8.3     6.1
  129   3   3   4  42.546  85.092  1.13916     1198.6     13.9     12.8     6.1
  130   0   3   5  42.607  85.214  1.13784      489.8      5.7      5.2     6.1
  131   9   1   3  42.659  85.317  1.13673       95.2      1.1      1.0     6.1
  132   5   3   1  42.713  85.425  1.13557      254.2      3.0      2.7     6.1
  133   5   1   8  42.764  85.528  1.13447      271.6      3.2      2.9     6.1
  134   1   2   8  42.805  85.609  1.1336       175.9      2.0      1.9     6.1
  135   4   0   9  42.866  85.732  1.13229      200.9      2.3      2.1     6.1
  136  10   0   1  43.396  86.792  1.12117      157.2      1.8      1.7     6.1
  137   5   3   2  43.538  87.076  1.11824      333.4      3.9      3.6     6.1
  138   1   0  10  44.067  88.135  1.10751      101.0      1.2      1.1     6.2
  139  10   0   2  44.22   88.44   1.10448      199.3      2.3      2.1     6.2
  140   6   2   6  44.491  88.982  1.09915      352.1      4.1      3.7     6.2
  141   9   1   4  44.583  89.165  1.09736      561.7      6.5      5.9     6.2
  142   5   3   3  44.911  89.822  1.09104      390.7      4.5      4.1     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)