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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ALACRANITE

1, f-realgar

As(4)S(4)


Monoclinic  C 2/c  Z = 4

R =0.066          NR =795

17 .9 .1902

Ref.Str.:

         P.C. Burns, J.B. Percival (2001)

         * Canad. Mineral., 39, 809-818

Reserv:

         There are U(ij) in the article. D.T.N.

                   Initial data from BDM-file 

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

             a =   9.943    alpha =   90.0 
             b =   9.366    beta  =  102.01
             c =   8.908    gamma =   90.0 

    Unit cell volume (cub. angs.) =   811.42

    Molar volume ( cub.cm/mol.) =   122.19

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

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

   1 0.0001  0.2058  0.0562   0.0    As    = 1.00
   2 0.8404  0.4024  0.1278   0.0    As    = 1.00
   3 0.0     0.056   0.25     0.0    S     = 1.00
   4 0.2023  0.3044  0.1606   0.0    S     = 1.00
   5 0.0     0.5527  0.25     0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0001     0.2058     0.0562
     2       2     0.8404     0.4024     0.1278
     3       3     0.0        0.056      0.25  
     4       4     0.2023     0.3044     0.1606
     5       5     0.0        0.5527     0.25  
     6       1     0.0        0.7942     0.9438
     7       2     0.1596     0.5976     0.8722
     8       3     0.0        0.944      0.75  
     9       4     0.7977     0.6956     0.8394
    10       5     0.0        0.4473     0.75  
    11       1     0.0        0.7942     0.5562
    12       2     0.8404     0.5976     0.6278
    13       4     0.2023     0.6956     0.6606
    14       1     0.0        0.2058     0.4438
    15       2     0.1596     0.4024     0.3722
    16       4     0.7977     0.3044     0.3394
    17       1     0.5001     0.2942     0.5562
    18       2     0.3404     0.0976     0.6278
    19       3     0.5        0.444      0.75  
    20       4     0.7023     0.1956     0.6606
    21       5     0.5        0.9473     0.75  
    22       1     0.5        0.7058     0.4438
    23       2     0.6596     0.9024     0.3722
    24       3     0.5        0.556      0.25  
    25       4     0.2977     0.8044     0.3394
    26       5     0.5        0.0527     0.25  
    27       1     0.5        0.7058     0.0562
    28       2     0.3404     0.9024     0.1278
    29       4     0.7023     0.8044     0.1606
    30       1     0.5        0.2942     0.9438
    31       2     0.6596     0.0976     0.8722
    32       4     0.2977     0.1956     0.8394


X-ray density (g/cm cub.)   =      3.5 

MU (1/cm) =     298.033    Mass attenuation coefficient (cm**2/g) =     85.108

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

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

    1    As                  3.012        2
                                                 2.2248       3
                                                 2.232        4
    2    As                  3.012        2
                                                 2.2285       5
                                                 2.2156       4
    3    S                   4.368        4
                                                 3.2801       4
                                                 3.2801       4
                                                 3.7374       4
                                                 3.7374       4
    4    S                   4.368        6
                                                 3.2801       3
                                                 3.2795       5
                                                 4.0193       5
                                                 3.7374       3
                                                 3.738        5
                                                 3.3547       4
    5    S                   4.368        6
                                                 3.2795       4
                                                 4.0193       4
                                                 4.0193       4
                                                 3.2795       4
                                                 3.738        4
                                                 3.738        4

  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   1   0  6.556  13.113   0.074  150.45    4       53.0      256.5
    2   1   1  -1  7.697  15.394   0.087  108.54    4      186.4     2291.0
    3   1   1   1  8.868  17.736   0.1     81.22    4      135.7      908.5
    4   2   0   0  9.114  18.229   0.103   76.78    2      156.1      568.6
    5   0   2   0  9.467  18.935   0.107   71.0     2      119.6      308.7
    6   0   0   2 10.184  20.368   0.115   61.06    2        6.5        0.8
    7   0   2   1 10.762  21.525   0.121   54.45    4      102.5      347.3
    8   1   1  -2 11.311  22.623   0.127   49.09    4      180.3      969.7
    9   2   0  -2 12.206  24.412   0.137   41.87    2       43.4       24.0
   10   1   1   2 12.937  25.875   0.145   37.04    4       67.3      101.9
   11   2   2   0 13.2    26.401   0.148   35.5     4       70.3      106.6
   12   2   2  -1 13.454  26.909   0.151   34.1     4      102.8      218.8
   13   0   2   2 13.974  27.949   0.157   31.46    4      187.0      668.6
   14   3   1  -1 14.453  28.907   0.162   29.28    4       35.7       22.7
   15   3   1   0 14.563  29.125   0.163   28.81    4      257.9     1164.5
   16   2   2   1 14.862  29.724   0.166   27.59    4      313.3     1645.3
   17   1   3   0 15.018  30.037   0.168   26.98    4      104.4      178.5
   18   2   0   2 15.116  30.233   0.169   26.6     2      242.7      476.0
   19   2   2  -2 15.538  31.075   0.174   25.08    4      340.3     1764.6
   20   1   3  -1 15.57   31.141   0.174   24.96    4      162.8      402.2
   21   1   1  -3 15.854  31.709   0.177   24.01    4      231.8      784.0
   22   3   1  -2 16.111  32.221   0.18    23.19    4       67.6       64.4
   23   1   3   1 16.204  32.408   0.181   22.9     4      124.3      215.0
   24   3   1   1 16.406  32.813   0.183   22.3     4      115.4      180.2
   25   1   1   3 17.668  35.336   0.197   18.98    4      204.7      483.0
   26   1   3  -2 17.714  35.429   0.198   18.87    4      100.2      115.1
   27   2   2   2 17.958  35.916   0.2     18.31    4      127.9      182.1
   28   0   2   3 18.185  36.369   0.203   17.81    4       98.1      104.3
   29   4   0   0 18.47   36.94    0.206   17.21    2      194.3      197.4
   30   1   3   2 18.836  37.671   0.21    16.49    4      141.8      201.5
   31   2   2  -3 18.908  37.816   0.21    16.35    4      187.3      348.3
   32   3   1  -3 19.125  38.25    0.213   15.94    4       19.0        3.5
   33   0   4   0 19.206  38.412   0.214   15.79    2       28.9        4.0
   34   4   0  -2 19.216  38.431   0.214   15.78    2      128.5       79.1
   35   3   1   2 19.549  39.097   0.217   15.19    4       12.2        1.4
   36   0   4   1 19.916  39.832   0.221   14.57    4        7.9        0.6
   37   3   3  -1 19.949  39.898   0.221   14.52    4      145.9      187.6
   38   3   3   0 20.031  40.063   0.222   14.39    4      256.3      574.1
   39   4   2  -1 20.582  41.164   0.228   13.54    4      226.8      423.3
   40   0   0   4 20.709  41.418   0.23    13.36    2      129.9       68.5
   41   1   1  -4 20.828  41.657   0.231   13.19    4      109.9       96.7
   42   2   0  -4 20.863  41.726   0.231   13.14    2      215.5      185.4
   43   4   2   0 20.914  41.828   0.232   13.07    4      163.1      211.3
   44   1   3  -3 21.027  42.054   0.233   12.91    4      206.8      335.3
   45   3   3  -2 21.229  42.458   0.235   12.64    4      126.6      123.1
   46   2   4   0 21.415  42.83    0.237   12.39    4      149.8      169.0
   47   3   3   1 21.463  42.927   0.238   12.33    4      147.6      163.1
   48   2   4  -1 21.582  43.164   0.239   12.18    4       98.5       71.8
   49   4   2  -2 21.589  43.177   0.239   12.17    4       72.8       39.2
   50   0   4   2 21.93   43.86    0.242   11.75    4       44.8       14.3
   51   2   2   3 21.97   43.94    0.243   11.7     4        1.0        0.0
   52   1   3   3 22.482  44.964   0.248   11.11    4      106.2       76.2
   53   4   2   1 22.536  45.072   0.249   11.05    4       84.3       47.7
   54   2   4   1 22.541  45.082   0.249   11.04    4      101.5       69.1
   55   1   1   4 22.765  45.531   0.251   10.8     4       83.4       45.7
   56   0   2   4 22.955  45.909   0.253   10.6     4       15.3        1.5
   57   2   4  -2 23.02   46.04    0.254   10.53    4      188.7      227.8
   58   3   1  -4 23.051  46.102   0.254   10.5     4      170.7      185.8
   59   2   2  -4 23.097  46.194   0.255   10.45    4       63.7       25.8
   60   4   0   2 23.18   46.36    0.256   10.37    2       22.2        1.5
   61   5   1  -1 23.33   46.66    0.257   10.21    4       75.9       35.7
   62   3   1   3 23.561  47.122   0.259    9.99    4      134.3      109.5
   63   3   3  -3 23.691  47.383   0.261    9.86    4      215.0      277.2
   64   4   2  -3 23.796  47.593   0.262    9.77    4       55.1       18.0
   65   5   1   0 23.857  47.715   0.263    9.71    4       21.4        2.7
   66   5   1  -2 24.022  48.044   0.264    9.56    4       93.1       50.4
   67   3   3   2 24.049  48.098   0.265    9.53    4       31.4        5.7
   68   2   0   4 24.612  49.223   0.27     9.05    2      248.0      169.0
   69   1   5   0 24.757  49.514   0.272    8.93    4      248.4      334.7
   70   2   4   2 24.822  49.643   0.272    8.87    4       86.1       40.0
   71   0   4   3 24.996  49.993   0.274    8.73    4      285.9      433.8
   72   4   0  -4 25.015  50.029   0.274    8.72    2      252.7      169.1
   73   1   5  -1 25.124  50.248   0.276    8.63    4       26.7        3.8
   74   1   3  -4 25.144  50.289   0.276    8.62    4      108.2       61.3
   75   4   2   2 25.252  50.504   0.277    8.53    4      263.2      359.1
   76   5   1   1 25.546  51.093   0.28     8.31    4      215.5      234.5
   77   1   5   1 25.556  51.111   0.28     8.3     4        0.1        0.0
   78   2   4  -3 25.561  51.123   0.28     8.3     4       71.6       25.9
   79   5   1  -3 25.859  51.717   0.283    8.08    4      255.5      320.6
   80   1   1  -5 26.122  52.245   0.286    7.9     4       28.0        3.8
   81   2   2   4 26.601  53.202   0.291    7.58    4        0.2        0.0
   82   1   5  -2 26.622  53.245   0.291    7.57    4       71.0       23.2
   83   1   3   4 26.84   53.679   0.293    7.43    4       13.9        0.9
   84   4   4  -1 26.904  53.808   0.294    7.39    4      190.6      163.1
   85   4   2  -4 26.982  53.965   0.295    7.34    4       40.8        7.4
   86   3   3  -4 27.093  54.186   0.296    7.27    4       87.0       33.4
   87   4   4   0 27.175  54.351   0.296    7.22    4      185.7      151.2
   88   5   3  -1 27.341  54.683   0.298    7.12    4      146.4       92.7
   89   1   5   2 27.447  54.894   0.299    7.06    4      350.9      528.0
   90   3   3   3 27.547  55.095   0.3      7.0     4      218.5      203.0
   91   3   1  -5 27.618  55.237   0.301    6.96    4      298.8      377.4
   92   4   4  -2 27.732  55.465   0.302    6.89    4       77.0       24.8
   93   5   3   0 27.813  55.625   0.303    6.85    4       52.8       11.6
   94   2   2  -5 27.861  55.723   0.303    6.82    4      150.9       94.4
   95   5   3  -2 27.96   55.921   0.304    6.77    4       75.4       23.4
   96   2   4   3 28.05   56.1     0.305    6.72    4      298.6      364.0
   97   6   0  -2 28.119  56.238   0.306    6.68    2      154.6       48.5
   98   0   2   5 28.14   56.281   0.306    6.67    4      305.0      376.8
   99   1   1   5 28.178  56.356   0.307    6.65    4      178.5      128.7
  100   3   1   4 28.195  56.389   0.307    6.64    4      131.0       69.2
  101   5   1   2 28.247  56.493   0.307    6.61    4      184.4      136.5
  102   3   5  -1 28.291  56.582   0.308    6.59    4        5.6        0.1
  103   3   5   0 28.354  56.709   0.308    6.56    4       52.8       11.1
  104   6   0   0 28.373  56.747   0.308    6.55    2      428.5      365.1
  105   4   4   1 28.526  57.051   0.31     6.47    4        1.8        0.0
  106   5   1  -4 28.683  57.367   0.312    6.39    4       74.8       21.7
  107   4   2   3 28.843  57.686   0.313    6.31    4      147.8       83.7
  108   0   4   4 28.88   57.76    0.314    6.29    4      149.0       84.8
  109   2   4  -4 29.001  58.002   0.315    6.23    4       35.6        4.8
  110   1   5  -3 29.13   58.26    0.316    6.17    4       14.0        0.7
  111   3   5  -2 29.289  58.578   0.318    6.09    4      130.2       62.8
  112   5   3   1 29.339  58.679   0.318    6.07    4       71.5       18.9
  113   3   5   1 29.475  58.95    0.319    6.01    4        9.8        0.4
  114   6   2  -1 29.549  59.099   0.32     5.97    4       10.4        0.4
  115   0   6   0 29.568  59.136   0.32     5.96    2      128.8       30.0
  116   4   4  -3 29.599  59.199   0.321    5.95    4      280.7      284.7
  117   5   3  -3 29.624  59.248   0.321    5.94    4       40.7        6.0
  118   1   3  -5 29.865  59.73    0.323    5.83    4      242.2      207.9
  119   6   2  -2 29.946  59.892   0.324    5.8     4      195.6      134.8
  120   0   6   1 30.087  60.173   0.325    5.74    4      129.3       58.3
  121   6   2   0 30.19   60.381   0.326    5.69    4       44.4        6.8
  122   1   5   3 30.293  60.586   0.327    5.65    4       48.4        8.1
  123   4   4   2 30.863  61.726   0.333    5.42    4      146.2       70.3
  124   4   2  -5 30.953  61.906   0.334    5.39    4       21.1        1.5
  125   2   6   0 31.215  62.43    0.336    5.29    4       15.7        0.8
  126   3   3  -5 31.243  62.486   0.337    5.28    4       35.2        4.0
  127   3   5  -3 31.285  62.57    0.337    5.26    4       24.0        1.8
  128   2   6  -1 31.344  62.687   0.338    5.24    4      210.0      140.4
  129   6   2  -3 31.357  62.714   0.338    5.23    4      144.0       65.9
  130   2   0  -6 31.402  62.805   0.338    5.22    2       81.6       10.5
  131   4   0   4 31.437  62.874   0.339    5.2     2      143.7       32.7
  132   3   5   2 31.583  63.165   0.34     5.15    4       90.8       25.8
  133   0   6   2 31.613  63.225   0.34     5.14    4       35.2        3.9
  134   2   2   5 31.735  63.47    0.341    5.1     4       53.3        8.8
  135   1   1  -6 31.751  63.501   0.342    5.09    4      144.6       64.7
  136   1   3   5 31.763  63.525   0.342    5.09    4       87.7       23.8
  137   3   3   4 31.778  63.556   0.342    5.08    4       21.9        1.5
  138   5   1   3 31.796  63.593   0.342    5.08    4       91.2       25.7
  139   5   3   2 31.826  63.653   0.342    5.07    4      162.0       80.8
  140   6   2   1 31.832  63.663   0.342    5.06    4       92.2       26.2
  141   6   0  -4 32.009  64.018   0.344    5.0     2      127.2       24.6
  142   0   0   6 32.034  64.069   0.344    4.99    2       69.6        7.3
  143   2   4   4 32.054  64.108   0.344    4.99    4        5.6        0.1
  144   2   6   1 32.09   64.18    0.345    4.98    4       65.4       12.9
  145   5   3  -4 32.233  64.467   0.346    4.93    4       77.4       18.0
  146   5   1  -5 32.339  64.677   0.347    4.89    4      126.1       47.3
  147   4   4  -4 32.394  64.789   0.348    4.87    4       41.2        5.0
  148   2   6  -2 32.469  64.937   0.348    4.85    4      195.9      113.1
  149   1   5  -4 32.504  65.009   0.349    4.84    4        8.9        0.2
  150   6   0   2 32.712  65.424   0.351    4.77    2       63.0        5.8
  151   3   1  -6 32.717  65.435   0.351    4.77    4       11.9        0.4
  152   2   2  -6 33.12   66.239   0.355    4.65    4      113.8       36.6
  153   4   2   4 33.153  66.307   0.355    4.64    4      121.4       41.6
  154   2   4  -5 33.184  66.367   0.355    4.63    4        6.3        0.1
  155   7   1  -1 33.309  66.617   0.356    4.59    4       80.7       18.2
  156   3   1   5 33.355  66.71    0.357    4.58    4      264.4      194.5
  157   0   4   5 33.436  66.872   0.358    4.56    4       59.0        9.6
  158   7   1  -2 33.499  66.998   0.358    4.54    4      105.5       30.7
  159   6   2  -4 33.71   67.42    0.36     4.48    4       27.4        2.0
  160   0   2   6 33.735  67.469   0.36     4.47    4       29.3        2.3
  161   2   6   2 33.926  67.852   0.362    4.42    4       87.3       20.5
  162   4   0  -6 33.945  67.89    0.362    4.41    2      243.8       79.7
  163   1   1   6 33.949  67.898   0.363    4.41    4       67.4       12.2
  164   1   5   4 33.961  67.922   0.363    4.41    4      111.3       33.2
  165   0   6   3 34.07   68.141   0.364    4.38    4      124.1       41.0
  166   4   4   3 34.073  68.147   0.364    4.38    4       25.4        1.7
  167   7   1   0 34.089  68.178   0.364    4.37    4       32.9        2.9
  168   3   5  -4 34.182  68.363   0.365    4.35    4      112.3       33.3
  169   6   2   2 34.395  68.79    0.367    4.29    4      119.0       36.9
  170   5   5  -1 34.399  68.798   0.367    4.29    4        3.5        0.0
  171   2   6  -3 34.539  69.077   0.368    4.26    4       29.1        2.2
  172   3   5   3 34.579  69.159   0.368    4.25    4       13.7        0.5
  173   7   1  -3 34.652  69.305   0.369    4.23    4      156.4       62.9
  174   6   4  -1 34.719  69.437   0.37     4.21    4       54.8        7.7
  175   5   5   0 34.813  69.625   0.371    4.19    4      129.9       43.0
  176   5   5  -2 34.943  69.885   0.372    4.16    4      292.6      216.2
  177   6   4  -2 35.083  70.166   0.373    4.12    4       22.1        1.2
  178   1   3  -6 35.124  70.248   0.373    4.12    4      103.2       26.6
  179   5   3   3 35.167  70.335   0.374    4.11    4      171.0       72.9
  180   6   4   0 35.308  70.616   0.375    4.07    4       30.0        2.2
  181   1   7   0 35.529  71.058   0.377    4.02    4      100.3       24.6
  182   4   2  -6 35.6    71.199   0.378    4.01    4       56.6        7.8
  183   4   6  -1 35.67   71.34    0.379    3.99    4       14.0        0.5
  184   5   3  -5 35.684  71.368   0.379    3.99    4        9.8        0.2
  185   2   0   6 35.753  71.507   0.379    3.97    2      339.8      139.3
  186   7   1   1 35.81   71.621   0.38     3.96    4       28.8        2.0
  187   1   7  -1 35.826  71.651   0.38     3.96    4      134.1       43.2
  188   4   6   0 35.902  71.804   0.381    3.94    4       80.7       15.6
  189   4   4  -5 36.013  72.026   0.382    3.92    4      169.0       68.0
  190   3   3  -6 36.046  72.091   0.382    3.91    4       26.6        1.7
  191   5   1   4 36.085  72.17    0.382    3.9     4       48.0        5.5
  192   5   5   1 36.169  72.338   0.383    3.88    4       11.2        0.3
  193   1   7   1 36.177  72.353   0.383    3.88    4       80.9       15.5
  194   4   6  -2 36.38   72.761   0.385    3.84    4       92.5       20.0
  195   6   4  -3 36.388  72.776   0.385    3.84    4      202.1       95.2
  196   5   5  -3 36.425  72.85    0.385    3.83    4       33.5        2.6
  197   7   3  -1 36.611  73.223   0.387    3.79    4      147.5       50.2
  198   1   5  -5 36.642  73.284   0.387    3.79    4       21.1        1.0
  199   2   6   3 36.655  73.31    0.388    3.79    4      143.0       47.1
  200   3   3   5 36.656  73.311   0.388    3.79    4        6.2        0.1
  201   5   1  -6 36.723  73.447   0.388    3.77    4       71.8       11.8
  202   7   1  -4 36.728  73.455   0.388    3.77    4       89.5       18.3
  203   2   4   5 36.74   73.481   0.388    3.77    4       94.0       20.2
  204   7   3  -2 36.794  73.588   0.389    3.76    4       65.4        9.8
  205   6   4   1 36.831  73.661   0.389    3.75    4       21.0        1.0
  206   6   2  -5 36.922  73.844   0.39     3.73    4      224.7      114.6
  207   1   7  -2 37.057  74.113   0.391    3.71    4      124.6       35.0
  208   4   6   1 37.069  74.137   0.391    3.71    4      127.4       36.6
  209   1   3   6 37.226  74.452   0.393    3.68    4       57.3        7.3
  210   7   3   0 37.361  74.722   0.394    3.65    4      132.8       39.2
  211   2   2   6 37.374  74.747   0.394    3.65    4        2.1        0.0
  212   0   6   4 37.378  74.757   0.394    3.65    4       82.4       15.1
  213   2   6  -4 37.484  74.969   0.395    3.63    4       88.5       17.3
  214   1   7   2 37.749  75.497   0.397    3.59    4       97.2       20.6
  215   1   1  -7 37.797  75.593   0.398    3.58    4       88.8       17.2
  216   6   2   3 37.8    75.601   0.398    3.58    4        3.2        0.0
  217   3   5  -5 37.894  75.787   0.399    3.56    4       25.3        1.4
  218   7   3  -3 37.904  75.808   0.399    3.56    4      103.3       23.1
  219   4   6  -3 38.012  76.024   0.4      3.54    4      133.9       38.6
  220   2   4  -6 38.039  76.079   0.4      3.54    4      159.6       54.8
  221   4   4   4 38.071  76.143   0.4      3.53    4       69.5       10.4
  222   4   2   5 38.12   76.24    0.401    3.52    4      145.2       45.1
  223   3   1  -7 38.351  76.703   0.403    3.49    4      143.2       43.4
  224   1   5   5 38.37   76.74    0.403    3.48    4       27.2        1.6
  225   3   5   4 38.384  76.768   0.403    3.48    4      165.1       57.7
  226   8   0  -2 38.418  76.835   0.403    3.48    2      117.0       14.5
  227   7   1   2 38.421  76.843   0.403    3.48    4       45.6        4.4
  228   5   5   2 38.429  76.858   0.403    3.48    4        3.6        0.0
  229   3   7  -1 38.467  76.933   0.404    3.47    4       83.9       14.8
  230   3   7   0 38.521  77.042   0.404    3.46    4      236.9      118.0
  231   6   4  -4 38.597  77.194   0.405    3.45    4      124.5       32.5
  232   0   4   6 38.62   77.241   0.405    3.45    4       46.9        4.6
  233   5   5  -4 38.804  77.608   0.407    3.42    4        9.9        0.2
  234   2   2  -7 38.899  77.797   0.408    3.4     4       88.1       16.0
  235   7   3   1 39.024  78.049   0.409    3.39    4        8.3        0.1
  236   3   1   6 39.057  78.113   0.409    3.38    4       27.4        1.5
  237   4   6   2 39.14   78.28    0.41     3.37    4      155.0       49.2
  238   1   7  -3 39.19   78.381   0.41     3.36    4      133.1       36.2
  239   6   4   2 39.247  78.494   0.411    3.35    4       57.6        6.8
  240   5   3   4 39.291  78.581   0.411    3.35    4       59.3        7.2
  241   8   0   0 39.318  78.635   0.411    3.34    2      139.8       19.8
  242   3   7  -2 39.329  78.658   0.411    3.34    4      116.9       27.7
  243   6   0  -6 39.366  78.733   0.412    3.34    2      165.0       27.6
  244   3   7   1 39.491  78.981   0.413    3.32    4       76.1       11.7
  245   7   1  -5 39.673  79.346   0.414    3.3     4       94.4       17.8
  246   0   2   7 39.816  79.631   0.416    3.28    4       63.2        8.0
  247   5   3  -6 39.912  79.823   0.416    3.27    4       75.0       11.2
  248   7   3  -4 39.916  79.831   0.417    3.27    4       37.6        2.8
  249   8   2  -1 39.992  79.984   0.417    3.26    4        0.3        0.0
  250   8   2  -2 40.0    80.0     0.417    3.25    4      178.1       62.7
  251   1   1   7 40.186  80.373   0.419    3.23    4       56.6        6.3
  252   1   7   3 40.209  80.419   0.419    3.23    4      124.5       30.4
  253   2   6   4 40.219  80.438   0.419    3.23    4       43.5        3.7
  254   4   4  -6 40.398  80.796   0.421    3.21    4       53.5        5.6
  255   6   0   4 40.443  80.885   0.421    3.2     2       10.3        0.1
  256   4   6  -4 40.53   81.06    0.422    3.19    4       85.9       14.3
  257   8   2   0 40.891  81.782   0.425    3.15    4       44.7        3.8
  258   4   2  -7 40.907  81.814   0.425    3.15    4        2.2        0.0
  259   8   2  -3 40.915  81.831   0.425    3.15    4      171.2       56.0
  260   6   2  -6 40.939  81.878   0.425    3.14    4        6.4        0.1
  261   1   3  -7 40.959  81.918   0.426    3.14    4        0.8        0.0
  262   5   1   5 41.08   82.161   0.427    3.13    4       11.5        0.3
  263   3   7  -3 41.092  82.184   0.427    3.13    4      116.1       25.6
  264   0   8   0 41.143  82.285   0.427    3.12    2      176.2       29.5
  265   8   0  -4 41.167  82.333   0.427    3.12    2      183.5       31.9
  266   2   6  -5 41.256  82.512   0.428    3.11    4      143.9       39.1
  267   3   7   2 41.359  82.718   0.429    3.1     4       49.6        4.6
  268   0   6   5 41.489  82.979   0.43     3.09    4      193.1       69.9
  269   3   3  -7 41.502  83.005   0.43     3.09    4       41.3        3.2
  270   1   5  -6 41.51   83.02    0.43     3.09    4       53.2        5.3
  271   5   5   3 41.551  83.103   0.431    3.08    4       17.2        0.6
  272   7   3   2 41.571  83.142   0.431    3.08    4       58.5        6.4
  273   0   8   1 41.594  83.188   0.431    3.08    4      108.0       21.8
  274   6   4  -5 41.671  83.343   0.432    3.07    4       44.7        3.7
  275   5   1  -7 41.818  83.636   0.433    3.06    4       46.6        4.0
  276   7   1   3 41.88   83.76    0.433    3.05    4      164.6       50.2
  277   6   2   4 42.006  84.013   0.434    3.04    4       45.5        3.8
  278   5   5  -5 42.043  84.085   0.435    3.03    4       37.4        2.6
  279   4   6   3 42.082  84.164   0.435    3.03    4       59.6        6.5
  280   2   4   6 42.109  84.218   0.435    3.03    4       49.4        4.5
  281   1   7  -4 42.193  84.386   0.436    3.02    4       91.5       15.4
  282   3   3   6 42.195  84.39    0.436    3.02    4        1.3        0.0
  283   4   0   6 42.225  84.45    0.436    3.02    2       30.0        0.8
  284   3   5  -6 42.388  84.775   0.438    3.0     4       26.5        1.3
  285   6   4   3 42.523  85.046   0.439    2.99    4      270.3      132.8
  286   2   8   0 42.589  85.178   0.439    2.99    4      106.7       20.7
  287   8   2   1 42.686  85.371   0.44     2.98    4      211.2       80.8
  288   6   6  -1 42.686  85.372   0.44     2.98    4      159.2       45.9
  289   2   8  -1 42.704  85.407   0.44     2.98    4        6.5        0.1
  290   8   2  -4 42.726  85.452   0.44     2.98    4        7.2        0.1
  291   7   3  -5 42.802  85.604   0.441    2.97    4      248.5      111.4
  292   4   4   5 42.834  85.669   0.441    2.97    4      102.3       18.9
  293   7   5  -1 42.93   85.859   0.442    2.96    4       27.5        1.4
  294   0   8   2 42.944  85.888   0.442    2.96    4       16.6        0.5
  295   3   5   5 42.972  85.944   0.442    2.96    4       28.8        1.5
  296   6   6  -2 43.029  86.058   0.443    2.95    4       34.0        2.1
  297   7   5  -2 43.105  86.21    0.444    2.95    4       40.6        3.0
  298   6   6   0 43.241  86.483   0.445    2.94    4      124.7       27.7
  299   1   3   7 43.308  86.617   0.445    2.93    4      222.2       87.9
  300   2   8   1 43.373  86.746   0.446    2.93    4      151.3       40.7
  301   7   1  -6 43.46   86.921   0.446    2.92    4       84.7       12.7
  302   1   5   6 43.521  87.042   0.447    2.92    4      207.9       76.6
  303   1   7   4 43.532  87.065   0.447    2.92    4       33.5        2.0
  304   2   4  -7 43.595  87.189   0.448    2.91    4      284.6      143.2
  305   2   2   7 43.618  87.236   0.448    2.91    4       73.0        9.4
  306   7   5   0 43.651  87.303   0.448    2.91    4      289.7      148.2
  307   2   8  -2 43.715  87.43    0.449    2.9     4       80.5       11.4
  308   3   7  -4 43.737  87.475   0.449    2.9     4       74.3        9.7
  309   2   0  -8 43.777  87.555   0.449    2.9     2       99.8        8.8
  310   4   2   6 43.779  87.558   0.449    2.9     4       38.8        2.6
  311   8   0   2 43.816  87.633   0.449    2.9     2      238.6       50.1
  312   4   6  -5 43.91   87.82    0.45     2.89    4      262.6      121.1
  313   5   7  -1 43.94   87.88    0.45     2.89    4      107.7       20.4
  314   3   7   3 44.108  88.217   0.452    2.88    4      142.5       35.5
  315   7   5  -3 44.177  88.353   0.452    2.87    4       18.8        0.6
  316   5   3   5 44.193  88.386   0.452    2.87    4      172.5       51.9
  317   6   6  -3 44.268  88.536   0.453    2.87    4       69.6        8.4
  318   5   7   0 44.327  88.653   0.454    2.86    4       72.7        9.2
  319   1   1  -8 44.422  88.844   0.454    2.86    4      100.8       17.6
  320   5   7  -2 44.449  88.898   0.455    2.86    4       57.0        5.6
  321   0   4   7 44.494  88.989   0.455    2.86    4       40.7        2.9
  322   2   6   5 44.605  89.21    0.456    2.85    4      199.8       69.1
  323   3   1  -8 44.627  89.254   0.456    2.85    4       85.4       12.6
  324   9   1  -2 44.639  89.278   0.456    2.85    4       89.6       13.9
  325   8   4  -1 44.668  89.336   0.456    2.85    4       47.0        3.8
  326   8   4  -2 44.676  89.352   0.456    2.85    4      134.0       31.0
  327   6   6   1 44.692  89.383   0.457    2.84    4      124.9       26.9
  328   9   1  -1 44.798  89.596   0.457    2.84    4       64.2        7.1
  329   5   3  -7 44.925  89.85    0.458    2.83    4      202.4       70.5
  330   7   3   3 44.987  89.973   0.459    2.83    4       69.0        8.2


  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   1   0   6.556  13.113  6.74627      256.5     11.2     11.2     5.6
    2   1   1  -1   7.697  15.394  5.75109     2291.0    100.0    100.0     5.6
    3   1   1   1   8.868  17.736  4.99662      908.5     39.7     39.6     5.6
    4   2   0   0   9.114  18.229  4.86273      568.6     24.8     24.8     5.6
    5   0   2   0   9.467  18.935  4.683        308.7     13.5     13.4     5.6
    6   0   2   1  10.762  21.525  4.12496      347.3     15.2     15.1     5.6
    7   1   1  -2  11.311  22.623  3.92714      969.7     42.3     42.1     5.6
    8   2   0  -2  12.206  24.412  3.64327       24.0      1.0      1.0     5.6
    9   1   1   2  12.937  25.875  3.44051      101.9      4.4      4.4     5.6
   10   2   2   0  13.2    26.401  3.37313      106.6      4.7      4.6     5.6
   11   2   2  -1  13.454  26.909  3.31059      218.8      9.6      9.5     5.6
   12   0   2   2  13.974  27.949  3.18972      668.6     29.2     28.9     5.6
   13   3   1   0  14.563  29.125  3.0635      1164.5     50.8     50.3     5.6
   14   2   2   1  14.862  29.724  3.00312     1645.3     71.8     71.1     5.6
   15   1   3   0  15.018  30.037  2.97259      178.5      7.8      7.7     5.6
   16   2   0   2  15.116  30.233  2.95375      476.0     20.8     20.6     5.6
   17   2   2  -2  15.538  31.075  2.87554     1764.6     77.0     76.1     5.6
   18   1   3  -1  15.57   31.141  2.86969      402.2     17.6     17.4     5.6
   19   1   1  -3  15.854  31.709  2.81952      784.0     34.2     33.8     5.6
   20   3   1  -2  16.111  32.221  2.77584       64.4      2.8      2.8     5.6
   21   1   3   1  16.204  32.408  2.76025      215.0      9.4      9.3     5.6
   22   3   1   1  16.406  32.813  2.72717      180.2      7.9      7.8     5.6
   23   1   1   3  17.668  35.336  2.53795      483.0     21.1     20.8     5.7
   24   1   3  -2  17.714  35.429  2.53154      115.1      5.0      4.9     5.7
   25   2   2   2  17.958  35.916  2.49831      182.1      7.9      7.8     5.7
   26   0   2   3  18.185  36.369  2.46822      104.3      4.6      4.5     5.7
   27   4   0   0  18.47   36.94   2.43137      197.4      8.6      8.5     5.7
   28   1   3   2  18.836  37.671  2.38584      201.5      8.8      8.6     5.7
   29   2   2  -3  18.908  37.816  2.37706      348.3     15.2     14.9     5.7
   30   4   0  -2  19.216  38.431  2.34038       83.1      3.6      3.6     5.7
   31   3   3  -1  19.949  39.898  2.25766      187.6      8.2      8.0     5.7
   32   3   3   0  20.031  40.063  2.24875      574.1     25.1     24.6     5.7
   33   4   2  -1  20.582  41.164  2.19111      423.3     18.5     18.1     5.7
   34   0   0   4  20.709  41.418  2.17828       68.5      3.0      2.9     5.7
   35   1   1  -4  20.828  41.657  2.16632       96.7      4.2      4.1     5.7
   36   2   0  -4  20.863  41.726  2.16288      185.4      8.1      7.9     5.7
   37   4   2   0  20.914  41.828  2.15786      211.3      9.2      9.0     5.7
   38   1   3  -3  21.027  42.054  2.14675      335.3     14.6     14.3     5.7
   39   3   3  -2  21.229  42.458  2.12728      123.1      5.4      5.3     5.7
   40   2   4   0  21.415  42.83   2.10966      169.0      7.4      7.2     5.7
   41   3   3   1  21.463  42.927  2.10514      163.1      7.1      7.0     5.7
   42   2   4  -1  21.582  43.164  2.0941       110.9      4.8      4.7     5.7
   43   1   3   3  22.482  44.964  2.01436       76.2      3.3      3.2     5.7
   44   2   4   1  22.541  45.082  2.00936      116.8      5.1      5.0     5.7
   45   1   1   4  22.765  45.531  1.99061       45.7      2.0      1.9     5.7
   46   2   4  -2  23.02   46.04   1.96977      227.8      9.9      9.7     5.7
   47   3   1  -4  23.051  46.102  1.96728      185.8      8.1      7.9     5.7
   48   2   2  -4  23.097  46.194  1.96357       25.8      1.1      1.1     5.7
   49   5   1  -1  23.33   46.66   1.94501       35.7      1.6      1.5     5.7
   50   3   1   3  23.561  47.122  1.92704      109.5      4.8      4.7     5.7
   51   3   3  -3  23.691  47.383  1.91703      277.2     12.1     11.8     5.7
   52   5   1  -2  24.022  48.044  1.89218       56.1      2.4      2.4     5.7
   53   2   0   4  24.612  49.223  1.84956      169.0      7.4      7.2     5.7
   54   1   5   0  24.757  49.514  1.83939      334.7     14.6     14.2     5.7
   55   2   4   2  24.822  49.643  1.8349        40.0      1.7      1.7     5.7
   56   0   4   3  24.996  49.993  1.82288      602.9     26.3     25.5     5.7
   57   1   3  -4  25.144  50.289  1.81285       65.1      2.8      2.8     5.8
   58   4   2   2  25.252  50.504  1.80561      359.1     15.7     15.2     5.8
   59   5   1   1  25.546  51.093  1.78619      260.3     11.4     11.0     5.8
   60   5   1  -3  25.859  51.717  1.76608      320.6     14.0     13.5     5.8
   61   1   5  -2  26.622  53.245  1.71895       23.2      1.0      1.0     5.8
   62   4   4  -1  26.904  53.808  1.7023       163.1      7.1      6.9     5.8
   63   3   3  -4  27.093  54.186  1.69132       33.4      1.5      1.4     5.8
   64   4   4   0  27.175  54.351  1.68657      151.2      6.6      6.4     5.8
   65   5   3  -1  27.341  54.683  1.67711       92.7      4.0      3.9     5.8
   66   1   5   2  27.447  54.894  1.67115      528.0     23.0     22.2     5.8
   67   3   3   3  27.547  55.095  1.66554      203.0      8.9      8.5     5.8
   68   3   1  -5  27.618  55.237  1.66159      377.4     16.5     15.9     5.8
   69   4   4  -2  27.732  55.465  1.65529       24.8      1.1      1.0     5.8
   70   2   2  -5  27.861  55.723  1.64825       94.4      4.1      4.0     5.8
   71   5   3  -2  27.96   55.921  1.64288       23.4      1.0      1.0     5.8
   72   2   4   3  28.05   56.1    1.63804      364.0     15.9     15.3     5.8
   73   0   2   5  28.14   56.281  1.63321      425.3     18.6     17.9     5.8
   74   1   1   5  28.178  56.356  1.6312       197.9      8.6      8.3     5.8
   75   5   1   2  28.247  56.493  1.62758      136.5      6.0      5.7     5.8
   76   6   0   0  28.373  56.747  1.62091      376.2     16.4     15.8     5.8
   77   4   2   3  28.843  57.686  1.59673       83.7      3.7      3.5     5.8
   78   0   4   4  28.88   57.76   1.59486       84.8      3.7      3.6     5.8
   79   3   5  -2  29.289  58.578  1.57451       62.8      2.7      2.6     5.8
   80   0   6   0  29.568  59.136  1.561         30.0      1.3      1.3     5.8
   81   4   4  -3  29.599  59.199  1.55949      290.7     12.7     12.2     5.8
   82   1   3  -5  29.865  59.73   1.54687      207.9      9.1      8.7     5.8
   83   6   2  -2  29.946  59.892  1.54307      134.8      5.9      5.6     5.8
   84   0   6   1  30.087  60.173  1.53654       58.3      2.5      2.4     5.8
   85   4   4   2  30.863  61.726  1.50156       70.3      3.1      2.9     5.8
   86   2   6  -1  31.344  62.687  1.48082      206.3      9.0      8.6     5.8
   87   4   0   4  31.437  62.874  1.47687       32.7      1.4      1.4     5.9
   88   3   5   2  31.583  63.165  1.47076       25.8      1.1      1.1     5.9
   89   1   3   5  31.763  63.525  1.4633        97.3      4.2      4.0     5.9
   90   5   1   3  31.796  63.593  1.4619        27.2      1.2      1.1     5.9
   91   5   3   2  31.826  63.653  1.46068      106.9      4.7      4.4     5.9
   92   6   0  -4  32.009  64.018  1.45321       31.9      1.4      1.3     5.9
   93   5   1  -5  32.339  64.677  1.43998       47.3      2.1      2.0     5.9
   94   2   6  -2  32.469  64.937  1.43484      113.1      4.9      4.7     5.9
   95   2   2  -6  33.12   66.239  1.40976       36.6      1.6      1.5     5.9
   96   4   2   4  33.153  66.307  1.40849       41.6      1.8      1.7     5.9
   97   3   1   5  33.355  66.71   1.40096      194.5      8.5      8.0     5.9
   98   7   1  -2  33.499  66.998  1.39563       30.7      1.3      1.3     5.9
   99   4   0  -6  33.945  67.89   1.37945      145.6      6.4      6.0     5.9
  100   0   6   3  34.07   68.141  1.37499       45.6      2.0      1.9     5.9
  101   3   5  -4  34.182  68.363  1.37105       33.3      1.5      1.4     5.9
  102   6   2   2  34.395  68.79   1.36359       37.0      1.6      1.5     5.9
  103   7   1  -3  34.652  69.305  1.3547        62.9      2.7      2.6     5.9
  104   5   5   0  34.813  69.625  1.34925       43.0      1.9      1.8     5.9
  105   5   5  -2  34.943  69.885  1.34487      216.2      9.4      8.9     5.9
  106   1   3  -6  35.124  70.248  1.33881       26.6      1.2      1.1     5.9
  107   5   3   3  35.167  70.335  1.33737       72.9      3.2      3.0     5.9
  108   1   7   0  35.529  71.058  1.32551       24.6      1.1      1.0     5.9
  109   2   0   6  35.753  71.507  1.3183       139.3      6.1      5.7     5.9
  110   1   7  -1  35.826  71.651  1.316         45.2      2.0      1.9     5.9
  111   4   4  -5  36.013  72.026  1.31007       68.0      3.0      2.8     5.9
  112   6   4  -3  36.388  72.776  1.2984       115.2      5.0      4.7     6.0
  113   7   3  -1  36.611  73.223  1.29158       50.2      2.2      2.0     6.0
  114   2   6   3  36.655  73.31   1.29026       48.2      2.1      2.0     6.0
  115   2   4   5  36.74   73.481  1.28769       50.4      2.2      2.1     6.0
  116   6   2  -5  36.922  73.844  1.28225      114.6      5.0      4.7     6.0
  117   4   6   1  37.069  74.137  1.2779        71.5      3.1      2.9     6.0
  118   7   3   0  37.361  74.722  1.26934       54.2      2.4      2.2     6.0
  119   7   3  -3  37.904  75.808  1.25384       24.5      1.1      1.0     6.0
  120   2   4  -6  38.039  76.079  1.25004       93.3      4.1      3.8     6.0
  121   4   2   5  38.12   76.24   1.2478        45.1      2.0      1.8     6.0
  122   3   1  -7  38.351  76.703  1.24142       45.0      2.0      1.8     6.0
  123   3   5   4  38.384  76.768  1.24052       57.7      2.5      2.3     6.0
  124   3   7   0  38.521  77.042  1.2368       118.0      5.1      4.8     6.0
  125   6   4  -4  38.597  77.194  1.23474       37.1      1.6      1.5     6.0
  126   4   6   2  39.14   78.28   1.22031       49.2      2.1      2.0     6.0
  127   1   7  -3  39.19   78.381  1.21899       36.2      1.6      1.5     6.0
  128   3   7  -2  39.329  78.658  1.21539       54.7      2.4      2.2     6.0
  129   6   0  -6  39.366  78.733  1.21442       27.6      1.2      1.1     6.0
  130   8   2  -2  40.0    80.0    1.19834       62.7      2.7      2.5     6.0
  131   1   7   3  40.209  80.419  1.19316       40.4      1.8      1.6     6.0
  132   8   2  -3  40.915  81.831  1.1761        59.8      2.6      2.4     6.1
  133   3   7  -3  41.092  82.184  1.17194       25.6      1.1      1.0     6.1
  134   8   0  -4  41.167  82.333  1.17019       61.4      2.7      2.5     6.1
  135   2   6  -5  41.256  82.512  1.16811       39.1      1.7      1.6     6.1
  136   0   6   5  41.489  82.979  1.16272       78.4      3.4      3.1     6.1
  137   0   8   1  41.594  83.188  1.16032       28.2      1.2      1.1     6.1
  138   7   1   3  41.88   83.76   1.15385       50.2      2.2      2.0     6.1
  139   6   4   3  42.523  85.046  1.13966      132.8      5.8      5.3     6.1
  140   8   2   1  42.686  85.371  1.13615      126.7      5.5      5.0     6.1
  141   7   3  -5  42.802  85.604  1.13366      111.4      4.9      4.4     6.1
  142   6   6   0  43.241  86.483  1.12438       27.7      1.2      1.1     6.1
  143   1   3   7  43.308  86.617  1.12298       87.9      3.8      3.5     6.1
  144   2   8   1  43.373  86.746  1.12164       40.7      1.8      1.6     6.1
  145   1   5   6  43.521  87.042  1.11858       78.6      3.4      3.1     6.1
  146   2   4  -7  43.595  87.189  1.11707      152.7      6.7      6.0     6.2
  147   7   5   0  43.651  87.303  1.11591      148.2      6.5      5.9     6.2
  148   8   0   2  43.816  87.633  1.11256       50.1      2.2      2.0     6.2
  149   4   6  -5  43.91   87.82   1.11067      141.4      6.2      5.6     6.2
  150   3   7   3  44.108  88.217  1.1067        35.5      1.6      1.4     6.2
  151   5   3   5  44.193  88.386  1.10502       51.9      2.3      2.0     6.2
  152   1   1  -8  44.422  88.844  1.10049       23.3      1.0      0.9     6.2
  153   2   6   5  44.605  89.21   1.09693       81.7      3.6      3.2     6.2
  154   8   4  -2  44.676  89.352  1.09556       58.0      2.5      2.3     6.2
  155   5   3  -7  44.925  89.85   1.09077       70.5      3.1      2.8     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)