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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DIOPSIDE

41, td-diopside, Di(80)En(20), at 25'C, f-pyroxenes, s-diopside, DF

Ca(0.8)Mg(1.2)Si(2)O(6)


Monoclinic  C 2/c  Z = 4

R =0.041          NR =873

12 .1 .1993

Ref.Str.:

         Benna P., Tribaudino M., Zanini G.,Bruno E. (1990)

         * Z. Kristallogr., 192, 183-199

Reserv:

         In original - clinopyroxene analogue.

         Dokina T.N.

                   Initial data from BDM-file 

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

             a =   9.727    alpha =   90.0 
             b =   8.912    beta  =  106.36
             c =   5.245    gamma =   90.0 

    Unit cell volume (cub. angs.) =   436.26

    Molar volume ( cub.cm/mol.) =    65.69

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

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

   1 0.0     0.9071  0.25     0.01   Mg    = 1.00
   2 0.0     0.3012  0.25     0.01   Ca    = 0.8 , Ca    = 0.0 
   3 0.0     0.2602  0.25     0.01   Mg    = 0.2 , Mg    = 0.0 
   4 0.2882  0.0929  0.2342   0.01   Si    = 1.00
   5 0.1164  0.0881  0.1432   0.01   O     = 1.00
   6 0.3637  0.2493  0.3263   0.01   O     = 1.00
   7 0.3513  0.0194  0.9983   0.01   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.9071     0.25  
     2       2     0.0        0.3012     0.25  
     3       3     0.0        0.2602     0.25  
     4       4     0.2882     0.0929     0.2342
     5       5     0.1164     0.0881     0.1432
     6       6     0.3637     0.2493     0.3263
     7       7     0.3513     0.0194     0.9983
     8       1     0.0        0.0929     0.75  
     9       2     0.0        0.6988     0.75  
    10       3     0.0        0.7398     0.75  
    11       4     0.7118     0.9071     0.7658
    12       5     0.8836     0.9119     0.8568
    13       6     0.6363     0.7507     0.6737
    14       7     0.6487     0.9806     0.0017
    15       4     0.2882     0.9071     0.7342
    16       5     0.1164     0.9119     0.6432
    17       6     0.3637     0.7507     0.8263
    18       7     0.3513     0.9806     0.4983
    19       4     0.7118     0.0929     0.2658
    20       5     0.8836     0.0881     0.3568
    21       6     0.6363     0.2493     0.1737
    22       7     0.6487     0.0194     0.5017
    23       1     0.5        0.5929     0.75  
    24       2     0.5        0.1988     0.75  
    25       3     0.5        0.2398     0.75  
    26       4     0.7882     0.4071     0.7342
    27       5     0.6164     0.4119     0.6432
    28       6     0.8637     0.2507     0.8263
    29       7     0.8513     0.4806     0.4983
    30       1     0.5        0.4071     0.25  
    31       2     0.5        0.8012     0.25  
    32       3     0.5        0.7602     0.25  
    33       4     0.2118     0.5929     0.2658
    34       5     0.3836     0.5881     0.3568
    35       6     0.1363     0.7493     0.1737
    36       7     0.1487     0.5194     0.5017
    37       4     0.7882     0.5929     0.2342
    38       5     0.6164     0.5881     0.1432
    39       6     0.8637     0.7493     0.3263
    40       7     0.8513     0.5194     0.9983
    41       4     0.2118     0.4071     0.7658
    42       5     0.3836     0.4119     0.8568
    43       6     0.1363     0.2507     0.6737
    44       7     0.1487     0.4806     0.0017


X-ray density (g/cm cub.)   =      3.25

MU (1/cm) =     164.806    Mass attenuation coefficient (cm**2/g) =     50.742

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

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

    1    Mg                  2.52         6
                                                 2.1342       5
                                                 2.0546       5
                                                 2.0546       5
                                                 2.1342       5
                                                 2.048        6
                                                 2.048        6
    2   Ca   ,Ca             2.88         8
                                                 2.3579       5
                                                 2.3579       5
                                                 2.2889       6
                                                 2.7213       7
                                                 2.5575       7
                                                 2.5575       7
                                                 2.2889       6
                                                 2.7213       7
    3   Mg   ,Mg             2.52         4
                                                 2.0749       5
                                                 2.0749       5
                                                 2.2458       6
                                                 2.2458       6
    4    Si                  2.1          4
                                                 1.604        5
                                                 1.5861       6
                                                 1.6627       7
                                                 1.6787       7
    5    O                   3.264       11
                                                 2.7333       6
                                                 2.6742       7
                                                 2.8167       5
                                                 3.0567       5
                                                 3.0567       5
                                                 2.6852       7
                                                 2.795        5
                                                 2.9331       6
                                                 3.0269       6
                                                 3.0945       6
                                                 2.9103       6
    6    O                   3.264       10
                                                 2.7333       5
                                                 2.6562       7
                                                 2.5737       7
                                                 2.9778       6
                                                 2.9331       5
                                                 3.0269       5
                                                 3.0945       5
                                                 2.9103       5
                                                 3.2378       6
                                                 3.0847       7
    7    O                   3.264        8
                                                 2.6742       5
                                                 2.6562       6
                                                 2.9085       7
                                                 2.6852       5
                                                 2.5737       6
                                                 2.6452       7
                                                 2.6452       7
                                                 3.0847       6

  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  6.864  13.727   0.078  137.08    4        0.3        0.0
    2   2   0   0  9.501  19.002   0.107   70.48    2        1.0        0.1
    3   0   2   0  9.954  19.909   0.112   64.01    2       25.4       43.4
    4   1   1  -1 10.073  20.146   0.114   62.46    4        6.4        5.4
    5   1   1   1 12.223  24.446   0.137   41.74    4       12.6       14.0
    6   0   2   1 13.349  26.698   0.15    34.67    4       50.1      182.9
    7   2   2   0 13.828  27.657   0.155   32.17    4       68.6      318.5
    8   2   2  -1 14.924  29.847   0.167   27.34    4      143.3     1179.5
    9   3   1   0 15.203  30.407   0.17    26.28    4       83.3      383.1
   10   3   1  -1 15.437  30.874   0.173   25.43    4       89.6      429.0
   11   1   3   0 15.79   31.58    0.177   24.22    4        8.9        4.0
   12   1   3  -1 17.493  34.986   0.195   19.39    4       90.3      332.4
   13   2   0  -2 17.705  35.41    0.197   18.89    2       43.5       37.5
   14   0   0   2 17.825  35.65    0.199   18.61    2      158.9      494.1
   15   1   1  -2 17.83   35.66    0.199   18.6     4        4.8        0.9
   16   2   2   1 17.931  35.862   0.2     18.37    4      111.5      480.0
   17   1   3   1 18.869  37.737   0.21    16.42    4       19.0       12.5
   18   4   0   0 19.276  38.553   0.214   15.67    2       11.8        2.3
   19   3   1   1 19.692  39.385   0.219   14.94    4       79.5      198.4
   20   0   4   0 20.226  40.452   0.224   14.08    2        3.1        0.1
   21   3   1  -2 20.249  40.497   0.225   14.04    4        7.5        1.7
   22   1   1   2 20.463  40.926   0.227   13.72    4       64.2      118.9
   23   2   2  -2 20.476  40.952   0.227   13.7     4       21.5       13.4
   24   0   2   2 20.582  41.164   0.228   13.54    4       60.0      102.4
   25   3   3   0 21.009  42.019   0.233   12.93    4       60.5       99.4
   26   3   3  -1 21.187  42.373   0.235   12.69    4       95.9      245.2
   27   4   2  -1 21.458  42.917   0.237   12.34    4       62.7      101.9
   28   4   2   0 21.879  43.758   0.242   11.81    4       22.8       12.9
   29   0   4   1 22.216  44.431   0.245   11.41    4       95.7      219.6
   30   4   0  -2 22.444  44.889   0.248   11.15    2      115.4      155.9
   31   2   4   0 22.526  45.053   0.249   11.06    4       22.2       11.5
   32   2   0   2 22.74   45.479   0.251   10.82    2       91.1       94.3
   33   1   3  -2 23.067  46.135   0.254   10.48    4       59.1       76.9
   34   2   4  -1 23.261  46.523   0.256   10.28    4       23.9       12.3
   35   5   1  -1 24.013  48.026   0.264    9.57    4       14.5        4.2
   36   3   3   1 24.602  49.203   0.27     9.06    4       32.8       20.4
   37   4   2  -2 24.778  49.555   0.272    8.91    4       18.8        6.6
   38   5   1   0 24.936  49.873   0.274    8.78    4       66.6       81.9
   39   2   2   2 25.052  50.103   0.275    8.69    4       52.2       49.7
   40   3   3  -2 25.07   50.14    0.275    8.67    4        9.9        1.8
   41   1   3   2 25.252  50.503   0.277    8.53    4       46.4       38.6
   42   2   4   1 25.433  50.866   0.279    8.4     4       25.4       11.4
   43   4   2   1 25.897  51.794   0.284    8.06    4       27.2       12.5
   44   1   5   0 26.102  52.204   0.286    7.91    4       97.6      158.3
   45   5   1  -2 26.587  53.173   0.291    7.59    4       37.5       22.5
   46   1   1  -3 26.834  53.668   0.293    7.43    4       16.3        4.1
   47   3   1   2 26.934  53.868   0.294    7.37    4       28.5       12.6
   48   1   5  -1 27.267  54.533   0.297    7.16    4       28.4       12.2
   49   2   4  -2 27.416  54.832   0.299    7.08    4       29.5       12.9
   50   0   4   2 27.501  55.003   0.3      7.03    4       65.2       62.7
   51   3   1  -3 27.664  55.329   0.301    6.93    4       72.1       75.8
   52   4   4  -1 28.212  56.423   0.307    6.63    4        8.9        1.1
   53   1   5   1 28.256  56.512   0.307    6.61    4        7.7        0.8
   54   2   2  -3 28.335  56.67    0.308    6.57    4      130.3      234.4
   55   5   3  -1 28.342  56.683   0.308    6.56    4      119.8      197.9
   56   4   4   0 28.557  57.113   0.31     6.45    4       66.3       59.6
   57   5   1   1 29.116  58.233   0.316    6.17    4        2.8        0.1
   58   5   3   0 29.167  58.334   0.316    6.15    4       41.2       21.9
   59   0   2   3 29.382  58.764   0.318    6.05    4        3.8        0.2
   60   6   0   0 29.682  59.364   0.321    5.91    2       90.8       51.2
   61   1   1   3 29.766  59.532   0.322    5.88    4        2.7        0.1
   62   3   5   0 29.872  59.744   0.323    5.83    4       68.7       57.8
   63   3   5  -1 30.009  60.019   0.325    5.77    4       22.0        5.9
   64   6   0  -2 30.233  60.465   0.327    5.67    2      108.6       70.3
   65   6   2  -1 30.384  60.768   0.328    5.61    4       46.5       25.6
   66   4   0   2 30.632  61.265   0.331    5.51    2      119.0       82.0
   67   5   3  -2 30.662  61.323   0.331    5.5     4       35.1       14.2
   68   1   3  -3 30.888  61.775   0.333    5.41    4      126.1      180.9
   69   4   2  -3 30.938  61.876   0.334    5.39    4       20.7        4.9
   70   3   3   2 30.979  61.958   0.334    5.38    4        8.2        0.8
   71   4   4  -2 31.001  62.003   0.334    5.37    4        2.1        0.0
   72   0   6   0 31.238  62.476   0.337    5.28    2      116.5       75.3
   73   2   4   2 31.238  62.476   0.337    5.28    4       50.9       28.8
   74   1   5  -2 31.503  63.005   0.339    5.18    4       10.8        1.3
   75   6   2   0 31.634  63.268   0.34     5.13    4       20.5        4.6
   76   3   3  -3 31.649  63.299   0.341    5.13    4       29.1        9.2
   77   4   4   1 31.974  63.947   0.344    5.02    4       38.9       16.0
   78   5   1  -3 32.066  64.132   0.345    4.98    4       26.9        7.6
   79   6   2  -2 32.165  64.33    0.346    4.95    4       59.7       37.1
   80   4   2   2 32.551  65.102   0.349    4.82    4       39.8       16.1
   81   0   6   1 32.732  65.463   0.351    4.77    4       50.9       25.9
   82   3   5   1 32.762  65.523   0.351    4.76    4       25.6        6.6
   83   2   6   0 32.972  65.944   0.353    4.69    4       28.6        8.1
   84   5   3   1 32.993  65.987   0.353    4.69    4      167.8      277.4
   85   3   5  -2 33.153  66.306   0.355    4.64    4      109.4      116.6
   86   1   5   2 33.305  66.611   0.356    4.59    4       69.4       46.6
   87   2   6  -1 33.546  67.092   0.359    4.52    4       13.7        1.8
   88   1   3   3 33.599  67.199   0.359    4.51    4       25.8        6.3
   89   2   2   3 33.874  67.748   0.362    4.43    4       75.9       53.6
   90   7   1  -1 34.133  68.265   0.364    4.36    4       41.7       15.9
   91   2   4  -3 34.137  68.274   0.364    4.36    4       49.8       22.8
   92   0   4   3 35.084  70.168   0.373    4.12    4       48.3       20.2
   93   2   6   1 35.295  70.59    0.375    4.08    4       23.6        4.8
   94   7   1  -2 35.384  70.769   0.376    4.05    4      107.3       98.2
   95   6   2   1 35.742  71.484   0.379    3.97    4       73.4       45.1
   96   7   1   0 35.743  71.486   0.379    3.97    4       45.8       17.5
   97   5   3  -3 35.766  71.532   0.379    3.97    4       76.5       48.8
   98   5   1   2 35.827  71.654   0.38     3.96    4       47.1       18.5
   99   3   1   3 35.889  71.779   0.381    3.94    4       37.5       11.6
  100   5   5  -1 35.964  71.928   0.381    3.93    4        5.2        0.2
  101   2   0  -4 35.979  71.958   0.381    3.92    2       17.3        1.2
  102   6   4  -1 35.999  71.997   0.382    3.92    4       11.7        1.1
  103   4   4  -3 36.508  73.017   0.386    3.81    4       38.4       11.8
  104   5   5   0 36.694  73.387   0.388    3.78    4       16.8        2.3
  105   6   2  -3 36.741  73.482   0.388    3.77    4        8.4        0.6
  106   3   1  -4 36.763  73.525   0.388    3.77    4       83.2       54.8
  107   1   1  -4 36.908  73.816   0.39     3.74    4       55.2       23.9
  108   2   6  -2 36.955  73.91    0.39     3.73    4       77.2       46.7
  109   0   6   2 37.027  74.055   0.391    3.71    4      111.6       97.2
  110   6   4   0 37.152  74.305   0.392    3.69    4       34.0        9.0
  111   4   0  -4 37.462  74.924   0.395    3.64    2       88.9       30.2
  112   1   7   0 37.635  75.27    0.396    3.61    4        2.1        0.0
  113   4   6  -1 37.636  75.272   0.396    3.61    4       39.1       11.6
  114   6   4  -2 37.646  75.292   0.396    3.6     4       11.6        1.0
  115   7   3  -1 37.738  75.476   0.397    3.59    4       52.7       20.9
  116   0   0   4 37.751  75.502   0.397    3.59    2      112.3       47.5
  117   2   2  -4 37.763  75.525   0.398    3.58    4       26.1        5.1
  118   4   6   0 37.934  75.868   0.399    3.55    4       17.3        2.2
  119   4   4   2 38.006  76.013   0.4      3.54    4       34.8        9.0
  120   5   5  -2 38.033  76.065   0.4      3.54    4        9.1        0.6
  121   1   5  -3 38.237  76.475   0.402    3.51    4       10.1        0.7
  122   3   5   2 38.32   76.64    0.402    3.49    4      120.9      107.2
  123   1   7  -1 38.597  77.194   0.405    3.45    4       40.3       11.8
  124   3   5  -3 38.93   77.861   0.408    3.4     4       25.3        4.6
  125   7   3  -2 38.943  77.886   0.408    3.4     4       32.3        7.4
  126   4   2  -4 39.222  78.443   0.41     3.36    4       40.8       11.8
  127   2   4   3 39.25   78.499   0.411    3.35    4        1.9        0.0
  128   7   3   0 39.29   78.579   0.411    3.35    4       10.0        0.7
  129   5   3   2 39.371  78.742   0.412    3.34    4       31.9        7.2
  130   7   1  -3 39.385  78.77    0.412    3.34    4       50.0       17.5
  131   1   7   1 39.431  78.861   0.412    3.33    4       62.7       27.5
  132   3   3   3 39.431  78.863   0.412    3.33    4        7.1        0.4
  133   0   2   4 39.506  79.013   0.413    3.32    4       22.3        3.5
  134   5   1  -4 39.83   79.66    0.416    3.28    4       16.7        1.9
  135   7   1   1 40.075  80.151   0.418    3.25    4       33.9        7.8
  136   4   6  -2 40.088  80.177   0.418    3.24    4        6.5        0.3
  137   8   0  -2 40.151  80.303   0.419    3.24    2       36.5        4.5
  138   5   5   1 40.167  80.335   0.419    3.23    4       16.8        1.9
  139   1   1   4 40.255  80.511   0.419    3.22    4        2.4        0.0
  140   3   3  -4 40.278  80.557   0.42     3.22    4       32.4        7.1
  141   2   6   2 40.301  80.602   0.42     3.22    4        1.7        0.0
  142   1   3  -4 40.42   80.84    0.421    3.2     4       16.4        1.8
  143   6   0   2 40.647  81.293   0.423    3.18    2       11.3        0.4
  144   1   5   3 40.731  81.461   0.424    3.17    4       28.7        5.5
  145   3   7   0 40.823  81.646   0.424    3.16    4       13.0        1.1
  146   3   7  -1 40.943  81.887   0.425    3.14    4       13.4        1.2
  147   4   6   1 40.965  81.93    0.426    3.14    4       24.7        4.0
  148   6   4   1 41.026  82.052   0.426    3.14    4        4.8        0.2
  149   8   2  -1 41.11   82.22    0.427    3.13    4       39.3       10.1
  150   4   2   3 41.271  82.542   0.428    3.11    4        9.6        0.6
  151   8   0   0 41.319  82.638   0.429    3.1     2       87.8       25.1
  152   8   2  -2 41.88   83.761   0.433    3.05    4       34.7        7.7
  153   6   4  -3 41.986  83.971   0.434    3.04    4       44.2       12.5
  154   6   0  -4 42.087  84.174   0.435    3.03    2      122.1       47.5
  155   1   7  -2 42.265  84.53    0.437    3.01    4       42.5       11.4
  156   6   2   2 42.372  84.744   0.437    3.01    4       42.4       11.4
  157   2   0   4 42.648  85.296   0.44     2.98    2       23.7        1.8
  158   5   5  -3 42.771  85.543   0.441    2.97    4       38.8        9.4
  159   7   3  -3 42.843  85.687   0.441    2.97    4       31.3        6.1
  160   2   6  -3 42.954  85.908   0.442    2.96    4       18.4        2.1
  161   2   4  -4 42.974  85.948   0.442    2.96    4        4.6        0.1
  162   8   2   0 43.04   86.08    0.443    2.95    4       28.7        5.1
  163   5   3  -4 43.281  86.563   0.445    2.93    4       31.4        6.1
  164   3   7   1 43.402  86.805   0.446    2.92    4        0.8        0.0
  165   7   3   1 43.523  87.046   0.447    2.92    4       22.7        3.2
  166   1   3   4 43.701  87.402   0.448    2.9     4        9.2        0.5
  167   0   8   0 43.745  87.491   0.449    2.9     2        3.1        0.0
  168   3   7  -2 43.76   87.52    0.449    2.9     4       13.6        1.1
  169   6   2  -4 43.804  87.608   0.449    2.9     4        6.5        0.3
  170   0   6   3 43.841  87.682   0.45     2.89    4       38.0        8.8
  171   1   7   2 43.9    87.8     0.45     2.89    4        8.6        0.5
  172   2   2   4 44.363  88.726   0.454    2.86    4       65.3       25.6
  173   4   4  -4 44.397  88.794   0.454    2.86    4       24.6        3.6
  174   7   5  -1 44.664  89.328   0.456    2.85    4        6.7        0.3
  175   0   4   4 44.676  89.353   0.456    2.85    4       15.6        1.5
  176   6   6  -1 44.707  89.413   0.457    2.84    4       30.4        5.5
  177   5   1   3 44.733  89.466   0.457    2.84    4       17.9        1.9


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (angs.):

  No   H   K   L   Theta 2*Theta    d           I int   I int.n.  I p.h.n.   H(Si)
                    ( degree )   (angstrem)     *100                         *100

    1   0   2   0   9.954  19.909  4.456         43.4      3.7      3.7     5.6
    2   1   1   1  12.223  24.446  3.63824       14.0      1.2      1.2     5.6
    3   0   2   1  13.349  26.698  3.33619      182.9     15.5     15.5     5.6
    4   2   2   0  13.828  27.657  3.22274      318.5     27.0     27.1     5.6
    5   2   2  -1  14.924  29.847  2.99103     1179.5    100.0    100.0     5.6
    6   3   1   0  15.203  30.407  2.93723      383.1     32.5     32.5     5.6
    7   3   1  -1  15.437  30.874  2.89384      429.0     36.4     36.3     5.6
    8   1   3  -1  17.493  34.986  2.56254      332.4     28.2     28.1     5.7
    9   2   0  -2  17.705  35.41   2.53284       37.5      3.2      3.2     5.7
   10   0   0   2  17.825  35.65   2.51632      495.0     42.0     41.8     5.7
   11   2   2   1  17.931  35.862  2.50193      480.0     40.7     40.5     5.7
   12   1   3   1  18.869  37.737  2.38181       12.5      1.1      1.1     5.7
   13   3   1   1  19.692  39.385  2.2859       198.4     16.8     16.7     5.7
   14   1   1   2  20.463  40.926  2.20332      132.2     11.2     11.1     5.7
   15   0   2   2  20.582  41.164  2.19109      102.4      8.7      8.6     5.7
   16   3   3   0  21.009  42.019  2.14849       99.4      8.4      8.3     5.7
   17   3   3  -1  21.187  42.373  2.13134      245.2     20.8     20.5     5.7
   18   4   2  -1  21.458  42.917  2.10561      101.9      8.6      8.5     5.7
   19   4   2   0  21.879  43.758  2.06706       12.9      1.1      1.1     5.7
   20   0   4   1  22.216  44.431  2.03728      219.6     18.6     18.4     5.7
   21   4   0  -2  22.444  44.889  2.01758      155.9     13.2     13.0     5.7
   22   2   0   2  22.74   45.479  1.99274       94.3      8.0      7.9     5.7
   23   1   3  -2  23.067  46.135  1.96593       76.9      6.5      6.4     5.7
   24   2   4  -1  23.261  46.523  1.95044       12.3      1.0      1.0     5.7
   25   3   3   1  24.602  49.203  1.85027       20.4      1.7      1.7     5.7
   26   5   1   0  24.936  49.873  1.82699       81.9      6.9      6.8     5.7
   27   2   2   2  25.052  50.103  1.81912       51.5      4.4      4.3     5.7
   28   1   3   2  25.252  50.503  1.80565       38.6      3.3      3.2     5.8
   29   4   2   1  25.897  51.794  1.76364       12.5      1.1      1.0     5.8
   30   1   5   0  26.102  52.204  1.75076      158.3     13.4     13.1     5.8
   31   5   1  -2  26.587  53.173  1.7211        22.5      1.9      1.9     5.8
   32   3   1   2  26.934  53.868  1.70053       12.6      1.1      1.0     5.8
   33   1   5  -1  27.267  54.533  1.68136       12.2      1.0      1.0     5.8
   34   2   4  -2  27.416  54.832  1.67289       12.9      1.1      1.1     5.8
   35   0   4   2  27.501  55.003  1.6681        62.7      5.3      5.2     5.8
   36   3   1  -3  27.664  55.329  1.65905       75.8      6.4      6.3     5.8
   37   2   2  -3  28.335  56.67   1.62292      432.3     36.7     35.6     5.8
   38   4   4   0  28.557  57.113  1.61137       59.6      5.0      4.9     5.8
   39   5   3   0  29.167  58.334  1.58051       21.9      1.9      1.8     5.8
   40   6   0   0  29.682  59.364  1.55553       51.2      4.3      4.2     5.8
   41   3   5   0  29.872  59.744  1.54656       57.8      4.9      4.7     5.8
   42   6   0  -2  30.233  60.465  1.52982       70.3      6.0      5.8     5.8
   43   6   2  -1  30.384  60.768  1.52292       25.6      2.2      2.1     5.8
   44   4   0   2  30.632  61.265  1.51175       96.2      8.2      7.9     5.8
   45   1   3  -3  30.888  61.775  1.50048      180.9     15.3     14.8     5.8
   46   0   6   0  31.238  62.476  1.48533      104.0      8.8      8.5     5.8
   47   3   3  -3  31.649  63.299  1.46799       13.7      1.2      1.1     5.9
   48   4   4   1  31.974  63.947  1.45465       16.0      1.4      1.3     5.9
   49   6   2  -2  32.165  64.33   1.44692       37.1      3.1      3.0     5.9
   50   4   2   2  32.551  65.102  1.43161       16.1      1.4      1.3     5.9
   51   0   6   1  32.732  65.463  1.42458       25.9      2.2      2.1     5.9
   52   5   3   1  32.993  65.987  1.41454      285.5     24.2     23.2     5.9
   53   3   5  -2  33.153  66.306  1.40851      116.6      9.9      9.5     5.9
   54   1   5   2  33.305  66.611  1.4028        46.6      3.9      3.8     5.9
   55   2   2   3  33.874  67.748  1.38199       53.6      4.5      4.3     5.9
   56   2   4  -3  34.137  68.274  1.37263       38.7      3.3      3.1     5.9
   57   0   4   3  35.084  70.168  1.34014       20.2      1.7      1.6     5.9
   58   7   1  -2  35.384  70.769  1.33022       98.2      8.3      7.9     5.9
   59   5   3  -3  35.766  71.532  1.31789      111.4      9.4      9.0     5.9
   60   5   1   2  35.827  71.654  1.31595       18.5      1.6      1.5     5.9
   61   4   4  -3  36.508  73.017  1.29472       11.8      1.0      0.9     6.0
   62   3   1  -4  36.763  73.525  1.28702       54.8      4.6      4.4     6.0
   63   1   1  -4  36.908  73.816  1.28266       23.9      2.0      1.9     6.0
   64   2   6  -2  36.955  73.91   1.28127       46.7      4.0      3.7     6.0
   65   0   6   2  37.027  74.055  1.27911       97.2      8.2      7.8     6.0
   66   4   0  -4  37.462  74.924  1.26642       30.2      2.6      2.4     6.0
   67   4   6  -1  37.636  75.272  1.26143       12.6      1.1      1.0     6.0
   68   0   0   4  37.751  75.502  1.25816       73.5      6.2      5.9     6.0
   69   3   5   2  38.32   76.64   1.24228      107.2      9.1      8.5     6.0
   70   7   3  -2  38.943  77.886  1.22549       12.0      1.0      1.0     6.0
   71   7   1  -3  39.385  78.77   1.21394       24.7      2.1      2.0     6.0
   72   1   7   1  39.431  78.861  1.21277       27.9      2.4      2.2     6.0
   73   8   0   0  41.319  82.638  1.16665       25.1      2.1      2.0     6.1
   74   6   4  -3  41.986  83.971  1.15149       12.5      1.1      1.0     6.1
   75   6   0  -4  42.087  84.174  1.14923       47.5      4.0      3.7     6.1
   76   2   2   4  44.363  88.726  1.10166       25.6      2.2      2.0     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)