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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KUVAEVITE

1, t-kuvaevite, f-kuvaevite, DN

(Ir,Rh)(5)(Ni,Fe,Cu)(10)S(16)


Hexagonal  R 3(-)m  Z = 3

R3(-)m

27 .12 .23

Ref.Str.:

         Barkov A.Y., Tolstykh N.D., Martin R.F., Tamura N., Ma C., Nikiforov A.A.

         (2022) * Russian Geology and Geophysics, 63(12), 1373-1387

         L: $Ir3.22 Rh1.35 Pt0.19 Ru0.01 Os0.01 Ni4.54 Fe3.75 Cu1.79 Co0.02 S16.13$

         R: IMA2020-043. Locality - Sisim River Placer Zone, Eastern Sayans,

         Krasnoyarsk Krai, Russia.

         The coordinates of atoms are from TORRYWEISERITE. N.A.D.

                   Initial data from BDM-file 

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

             a =   7.06     alpha =   90.0 
             b =   7.06     beta  =   90.0 
             c =  34.344    gamma =  120.0 

    Unit cell volume (cub. angs.) =  1482.49

    Molar volume ( cub.cm/mol.) =   297.65

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

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

   1 0.1667  0.3333  0.3333   0.0    Ir    = 1.00
   2 0.0     0.0     0.2489   0.0    Ir    = 1.00
   3 0.6667  0.3333  0.2776   0.0    Ni    = 1.00
   4 0.3333  0.6667  0.2339   0.0    Ni    = 1.00
   5 0.5023  0.4977  0.1885   0.0    Ni    = 0.5 , Ni    = 0.0 
   6 0.6667  0.3333  0.2111   0.0    S     = 1.00
   7 0.1606  0.3212  0.2105   0.0    S     = 1.00
   8 0.8499  0.6998  0.294    0.0    S     = 1.00
   9 0.3333  0.6667  0.2985   0.0    S     = 1.00
  10 0.0     0.0     0.5      0.0    S     = 0.08, S     = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1667     0.3333     0.3333
     2       2     0.0        0.0        0.2489
     3       3     0.6667     0.3333     0.2776
     4       4     0.3333     0.6667     0.2339
     5       5     0.5023     0.4977     0.1885
     6       6     0.6667     0.3333     0.2111
     7       7     0.1606     0.3212     0.2105
     8       8     0.8499     0.6998     0.294 
     9       9     0.3333     0.6667     0.2985
    10      10     0.0        0.0        0.5   
    11       1     0.6667     0.8334     0.3333
    12       1     0.1666     0.8333     0.3333
    13       5     0.5023     0.0046     0.1885
    14       5     0.9954     0.4977     0.1885
    15       7     0.6788     0.8394     0.2105
    16       7     0.1606     0.8394     0.2105
    17       8     0.3002     0.1501     0.294 
    18       8     0.8499     0.1501     0.294 
    19       1     0.3334     0.1667     0.6666
    20       1     0.4999     0.5        0.0   
    21       2     0.6667     0.3333     0.5822
    22       2     0.3333     0.6667     0.9156
    23       3     0.3334     0.6667     0.6109
    24       3     0.0        0.0        0.9442
    25       4     0.0        0.0        0.5672
    26       4     0.6667     0.3334     0.9006
    27       5     0.169      0.3379     0.5219
    28       5     0.3287     0.1644     0.8552
    29       6     0.3334     0.6667     0.5445
    30       6     0.0        0.0        0.8778
    31       7     0.3455     0.1727     0.5439
    32       7     0.4939     0.5061     0.8772
    33       8     0.9669     0.4834     0.6273
    34       8     0.1832     0.8168     0.9606
    35       9     0.0        0.0        0.6318
    36       9     0.6667     0.3334     0.9651
    37      10     0.6667     0.3333     0.8333
    38      10     0.3333     0.6667     0.1667
    39       1     0.8333     0.1666     0.6666
    40       1     0.5        0.0        0.0   
    41       1     0.8334     0.6666     0.6666
    42       1     0.0        0.5001     0.0   
    43       5     0.6621     0.831      0.5219
    44       5     0.8356     0.1643     0.8552
    45       5     0.169      0.831      0.5219
    46       5     0.8356     0.6713     0.8552
    47       7     0.8273     0.1727     0.5439
    48       7     0.4939     0.9879     0.8772
    49       7     0.8273     0.6545     0.5439
    50       7     0.0121     0.5061     0.8772
    51       8     0.5166     0.4835     0.6273
    52       8     0.1832     0.3664     0.9606
    53       8     0.5165     0.0331     0.6273
    54       8     0.6336     0.8168     0.9606
    55       2     0.0        0.0        0.7511
    56       3     0.3333     0.6667     0.7224
    57       4     0.6667     0.3333     0.7661
    58       5     0.4977     0.5023     0.8115
    59       6     0.3333     0.6667     0.7889
    60       7     0.8394     0.6788     0.7895
    61       8     0.1501     0.3002     0.706 
    62       9     0.6667     0.3333     0.7015
    63       5     0.4977     0.9954     0.8115
    64       5     0.0046     0.5023     0.8115
    65       7     0.3212     0.1606     0.7895
    66       7     0.8394     0.1606     0.7895
    67       8     0.6998     0.8499     0.706 
    68       8     0.1501     0.8499     0.706 
    69       2     0.3333     0.6667     0.4178
    70       2     0.6667     0.3333     0.0844
    71       3     0.6666     0.3333     0.3891
    72       3     0.0        0.0        0.0558
    73       4     0.0        0.0        0.4328
    74       4     0.3333     0.6666     0.0994
    75       5     0.831      0.6621     0.4781
    76       5     0.6713     0.8356     0.1448
    77       6     0.6666     0.3333     0.4555
    78       6     0.0        0.0        0.1222
    79       7     0.6545     0.8273     0.4561
    80       7     0.5061     0.4939     0.1228
    81       8     0.0331     0.5166     0.3727
    82       8     0.8168     0.1832     0.0394
    83       9     0.0        0.0        0.3682
    84       9     0.3333     0.6666     0.0349
    85       5     0.3379     0.169      0.4781
    86       5     0.1644     0.8357     0.1448
    87       5     0.831      0.169      0.4781
    88       5     0.1644     0.3287     0.1448
    89       7     0.1727     0.8273     0.4561
    90       7     0.5061     0.0121     0.1228
    91       7     0.1727     0.3455     0.4561
    92       7     0.9879     0.4939     0.1228
    93       8     0.4834     0.5165     0.3727
    94       8     0.8168     0.6336     0.0394
    95       8     0.4835     0.9669     0.3727
    96       8     0.3664     0.1832     0.0394


X-ray density (g/cm cub.)   =      6.34

MU (1/cm) =    1243.329    Mass attenuation coefficient (cm**2/g) =    196.079

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

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

    1    Ir                  2.964        6
                                                 2.3637       9
                                                 2.3672       8
                                                 2.3676       8
                                                 2.3692       8
                                                 2.3644       9
                                                 2.3687       8
    2    Ir                  2.964        6
                                                 2.3652       7
                                                 2.4014       8
                                                 2.3652       7
                                                 2.3652       7
                                                 2.4014       8
                                                 2.4014       8
    3    Ni                  3.072        4
                                                 2.2822       6
                                                 2.3104       8
                                                 2.3104       8
                                                 2.3098       8
    4    Ni                  3.072        5
                                                 2.2597       7
                                                 2.2176       9
                                                 2.2597       7
                                                 2.2591       7
                                                 2.3089      10
    5   Ni   ,Ni             3.072        5
                                                 2.1549       6
                                                 2.222        7
                                                 2.222        7
                                                 2.1986      10
                                                 2.2576       7
    6    S                   4.368       15
                                                 3.5305       7
                                                 3.5312       7
                                                 3.6219       8
                                                 3.5312       7
                                                 3.5305       7
                                                 3.5308       7
                                                 3.5308       7
                                                 3.6219       8
                                                 3.6216       8
                                                 4.3526      10
                                                 4.3532      10
                                                 4.3527      10
                                                 3.6137       7
                                                 3.6133       7
                                                 3.6134       7
    7    S                   4.368       13
                                                 3.5312       6
                                                 3.5305       6
                                                 3.6854       9
                                                 3.6586       7
                                                 3.4014       7
                                                 3.6586       7
                                                 3.4014       7
                                                 3.4406       8
                                                 3.4405       8
                                                 2.5945      10
                                                 3.6135       6
                                                 3.6794       7
                                                 3.6794       7
    8    S                   4.368       12
                                                 3.6219       6
                                                 3.5388       9
                                                 3.5395       9
                                                 3.4405       7
                                                 3.4406       7
                                                 3.1795       8
                                                 3.8805       8
                                                 3.1795       8
                                                 3.8805       8
                                                 3.5104       8
                                                 3.1412       9
                                                 3.5104       8
    9    S                   4.368       12
                                                 3.6854       7
                                                 3.5395       8
                                                 3.5388       8
                                                 3.6854       7
                                                 3.685        7
                                                 3.5387       8
                                                 3.5395       8
                                                 3.5392       8
                                                 3.5391       8
                                                 3.1411       8
                                                 3.1415       8
                                                 3.1411       8
   10   S    ,S              4.368       12
                                                 4.3531       6
                                                 4.3525       6
                                                 4.3526       6
                                                 2.5943       7
                                                 2.5944       7
                                                 2.5943       7
                                                 4.3526       6
                                                 4.3525       6
                                                 4.3531       6
                                                 2.5943       7
                                                 2.5944       7
                                                 2.5943       7

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.78892(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   0   0   3  4.481   8.962   0.044  324.63    2      505.7     7555.1
    2   1   0   1  8.545  17.091   0.083   87.64    6      258.3     1595.7
    3   1   0  -2  8.934  17.867   0.087   80.0     6      435.9     4150.6
    4   0   0   6  8.99   17.98    0.087   78.97    2      190.9      261.9
    5   1   0   4 10.346  20.692   0.1     59.1     6      224.2      811.3
    6   1   0  -5 11.295  22.589   0.109   49.25    6      252.7      858.5
    7   1   0   7 13.518  27.036   0.131   33.76    6      167.2      257.8
    8   0   0   9 13.556  27.112   0.131   33.56    2      630.4     1213.4
    9   1   1   0 14.678  29.356   0.142   28.33    6      439.6     1494.5
   10   1   0  -8 14.749  29.498   0.142   28.04    6        1.6        0.0
   11   1   1   3 15.377  30.753   0.148   25.64   12      115.5      186.8
   12   2   0  -1 17.082  34.165   0.164   20.43    6      707.4     2790.1
   13   2   0   2 17.289  34.578   0.166   19.9     6      251.9      344.6
   14   1   1   6 17.319  34.639   0.166   19.82   12      829.4     7445.0
   15   1   0  10 17.381  34.761   0.167   19.67    6      833.8     3733.3
   16   2   0  -4 18.094  36.188   0.174   18.01    6      466.6     1070.5
   17   0   0  12 18.212  36.423   0.175   17.76    2      422.7      288.7
   18   2   0   5 18.678  37.357   0.179   16.79    6      808.4     2996.2
   19   1   0 -11 18.764  37.529   0.18    16.63    6      371.3      625.6
   20   2   0  -7 20.166  40.332   0.193   14.17    6      472.3      863.1
   21   1   1   9 20.193  40.385   0.193   14.13   12      168.8      219.9
   22   2   0   8 21.051  42.101   0.201   12.88    6     1041.2     3811.2
   23   1   0  13 21.643  43.287   0.206   12.1     6      218.5      157.7
   24   2   1   1 22.826  45.652   0.217   10.73   12      196.7      226.7
   25   2   1  -2 22.988  45.977   0.218   10.56   12      268.3      415.1
   26   0   0  15 22.996  45.991   0.218   10.55    2      472.2      214.1
   27   2   0 -10 23.061  46.122   0.219   10.49    6      143.5       59.0
   28   1   0 -14 23.133  46.267   0.22    10.41    6      324.8      299.8
   29   2   1   4 23.63   47.26    0.224    9.92   12      203.6      224.5
   30   1   1  12 23.725  47.45    0.225    9.83   12      179.1      172.3
   31   2   1  -5 24.103  48.206   0.228    9.49   12      178.8      165.5
   32   2   0  11 24.173  48.345   0.229    9.42    6      677.4     1180.6
   33   2   1   7 25.331  50.661   0.239    8.47   12      187.2      162.2
   34   3   0   0 26.033  52.065   0.245    7.96    6      366.2      291.5
   35   2   1  -8 26.077  52.153   0.246    7.93   12       15.8        1.1
   36   1   0  16 26.209  52.417   0.247    7.84    6      319.8      218.9
   37   3   0  -3 26.473  52.947   0.249    7.66    6       81.2       13.8
   38   3   0   3 26.473  52.947   0.249    7.66    6      146.2       44.7
   39   2   0 -13 26.582  53.164   0.25     7.59    6      216.2       96.9
   40   1   1  15 27.752  55.504   0.26     6.88   12      323.6      393.6
   41   3   0  -6 27.767  55.533   0.26     6.87    6      646.9      785.5
   42   3   0   6 27.767  55.533   0.26     6.87    6      823.7     1273.3
   43   1   0 -17 27.794  55.588   0.261    6.86    6       78.7       11.6
   44   2   1  10 27.809  55.618   0.261    6.85   12      828.5     2567.9
   45   2   0  14 27.872  55.744   0.261    6.82    6      225.0       94.2
   46   0   0  18 27.956  55.912   0.262    6.77    2      170.6       17.9
   47   2   1 -11 28.786  57.573   0.269    6.34   12      341.7      403.8
   48   3   0  -9 29.838  59.676   0.278    5.84    6      100.3       16.0
   49   3   0   9 29.838  59.676   0.278    5.84    6      195.0       60.6
   50   2   2   0 30.449  60.899   0.283    5.59    6     1713.7     4478.1
   51   2   0 -16 30.608  61.217   0.285    5.52    6     1662.2     4164.4
   52   2   2   3 30.848  61.696   0.287    5.43   12      387.6      445.1
   53   2   1  13 30.947  61.894   0.287    5.39   12      238.6      167.5
   54   1   0  19 31.065  62.13    0.288    5.34    6       43.4        2.7
   55   3   1  -1 31.878  63.756   0.295    5.05   12      209.0      120.4
   56   3   1   2 32.008  64.016   0.296    5.0    12      352.8      340.0
   57   2   2   6 32.027  64.054   0.296    5.0    12      148.9       60.5
   58   2   0  17 32.052  64.105   0.297    4.99    6      748.0      762.0
   59   2   1 -14 32.124  64.248   0.297    4.96   12      401.7      437.4
   60   1   1  18 32.201  64.402   0.298    4.94   12      353.2      336.3
   61   3   1  -4 32.524  65.049   0.301    4.83   12      153.9       62.5
   62   3   0 -12 32.601  65.202   0.301    4.81    6      172.8       39.2
   63   3   0  12 32.601  65.202   0.301    4.81    6      177.7       41.5
   64   1   0 -20 32.754  65.508   0.302    4.76    6      211.5       58.1
   65   3   1   5 32.909  65.818   0.304    4.71   12      182.2       85.4
   66   0   0  21 33.156  66.313   0.306    4.64    2      750.0      237.4
   67   3   1  -7 33.924  67.847   0.312    4.42   12      154.1       57.3
   68   2   2   9 33.942  67.885   0.312    4.41   12      515.7      640.9
   69   3   1   8 34.55   69.1     0.317    4.26   12       34.6        2.8
   70   2   1  16 34.662  69.324   0.318    4.23   12      282.2      183.8
   71   2   0 -19 35.09   70.181   0.321    4.12    6      521.5      306.2
   72   4   0   1 35.856  71.713   0.327    3.95    6      589.8      375.2
   73   4   0  -2 35.979  71.958   0.328    3.92    6      209.5       47.0
   74   3   0 -15 35.984  71.969   0.328    3.92    6      292.5       91.6
   75   3   0  15 35.984  71.969   0.328    3.92    6      281.8       85.1
   76   2   1 -17 36.021  72.042   0.329    3.91   12      108.5       25.2
   77   3   1 -10 36.034  72.068   0.329    3.91   12      678.5      983.4
   78   1   0  22 36.253  72.506   0.331    3.87    6      621.3      407.5
   79   4   0   4 36.468  72.936   0.332    3.82    6      464.1      224.8
   80   2   2  12 36.541  73.082   0.333    3.81   12      429.8      384.1
   81   2   0  20 36.686  73.373   0.334    3.78    6      501.1      259.1
   82   4   0  -5 36.833  73.667   0.335    3.75    6      652.2      435.6
   83   3   1  11 36.888  73.775   0.336    3.74   12      286.7      167.9
   84   1   1  21 37.069  74.137   0.337    3.71   12       61.0        7.5
   85   4   0   7 37.801  75.601   0.343    3.58    6      412.8      166.4
   86   1   0 -23 38.07   76.14    0.345    3.53    6      125.7       15.2
   87   4   0  -8 38.401  76.802   0.347    3.48    6      839.9      670.1
   88   0   0  24 38.687  77.373   0.349    3.44    2      887.5      246.3
   89   3   1 -13 38.813  77.626   0.35     3.42   12      173.4       56.1
   90   2   1  19 38.92   77.84    0.351    3.4    12       29.7        1.6
   91   3   2   1 39.659  79.317   0.357    3.3    12      197.0       69.9
   92   3   2  -2 39.777  79.554   0.358    3.28   12      418.2      313.5
   93   2   2  15 39.782  79.565   0.358    3.28   12      418.1      313.3
   94   4   0  10 39.83   79.66    0.358    3.28    6      122.6       13.5
   95   3   1  14 39.883  79.767   0.358    3.27   12      289.8      149.9
   96   3   0 -18 39.954  79.908   0.359    3.26    6      416.8      154.6
   97   3   0  18 39.954  79.908   0.359    3.26    6      247.3       54.4
   98   2   0 -22 40.042  80.085   0.36     3.25    6      194.3       33.5
   99   3   2   4 40.251  80.501   0.361    3.22   12      157.1       43.4
  100   2   1 -20 40.462  80.924   0.363    3.2    12      172.7       52.1
  101   3   2  -5 40.605  81.21    0.364    3.18   12      205.7       73.5
  102   4   0 -11 40.658  81.316   0.364    3.18    6      552.0      264.2
  103   3   2   7 41.547  83.093   0.371    3.08   12      104.8       18.5
  104   2   0  23 41.809  83.619   0.373    3.06    6      333.0       92.5
  105   1   0  25 41.862  83.724   0.373    3.05    6      113.6       10.8
  106   4   1   0 42.098  84.196   0.375    3.03   12      322.6      172.1
  107   3   2  -8 42.133  84.266   0.375    3.03   12       10.4        0.2
  108   3   1 -16 42.238  84.476   0.376    3.02   12      285.5      134.3
  109   1   1  24 42.413  84.825   0.377    3.0    12       61.9        6.3
  110   4   1  -3 42.449  84.899   0.377    3.0    12      114.5       21.5
  111   4   1   3 42.449  84.899   0.377    3.0    12       68.8        7.7
  112   4   0  13 42.537  85.074   0.378    2.99    6      196.4       31.5
  113   4   1  -6 43.501  87.003   0.385    2.92   12      687.1      752.0
  114   4   1   6 43.501  87.003   0.385    2.92   12      552.8      486.7
  115   3   1  17 43.524  87.048   0.385    2.92   12       79.0        9.9
  116   3   2  10 43.536  87.073   0.385    2.91   12      555.9      491.9
  117   4   0 -14 43.589  87.177   0.385    2.91    6      185.3       27.3
  118   2   2  18 43.658  87.316   0.386    2.91   12      151.7       36.5
  119   2   1  22 43.745  87.491   0.387    2.9    12      507.0      407.0
  120   1   0 -26 43.85   87.7     0.387    2.89    6      637.3      320.9
  121   3   2 -11 44.353  88.706   0.391    2.86   12      269.2      113.3
  122   3   0 -21 44.527  89.054   0.392    2.85    6      101.4        8.0
  123   3   0  21 44.527  89.054   0.392    2.85    6       24.9        0.5
  124   0   0  27 44.684  89.367   0.393    2.84    2      498.2       64.2


  X-ray diffraction powder data (I)...X-Ray wave length =  1.78892 (angs.):

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

    1   0   0   3   4.481   8.962 11.448       7555.1    100.0    100.0     5.6
    2   1   0   1   8.545  17.091  6.01949     1595.7     21.1     21.0     5.6
    3   1   0   2   8.934  17.867  5.75993     4150.6     54.9     54.6     5.6
    4   0   0   6   8.99   17.98   5.724        261.9      3.5      3.4     5.6
    5   1   0   4  10.346  20.692  4.98041      811.3     10.7     10.7     5.6
    6   1   0   5  11.295  22.589  4.56694      858.5     11.4     11.3     5.6
    7   1   0   7  13.518  27.036  3.82659      257.8      3.4      3.4     5.6
    8   0   0   9  13.556  27.112  3.816       1213.4     16.1     15.9     5.6
    9   1   1   0  14.678  29.356  3.53        1494.5     19.8     19.5     5.6
   10   1   1   3  15.377  30.753  3.37327      186.8      2.5      2.4     5.6
   11   2   0   1  17.082  34.165  3.04503     2790.1     36.9     36.3     5.7
   12   2   0   2  17.289  34.578  3.00975      344.6      4.6      4.5     5.7
   13   1   1   6  17.319  34.639  3.00459     7445.0     98.5     96.8     5.7
   14   1   0  10  17.381  34.761  2.99434     3733.3     49.4     48.5     5.7
   15   2   0   4  18.094  36.188  2.87996     1070.5     14.2     13.9     5.7
   16   0   0  12  18.212  36.423  2.862        288.7      3.8      3.7     5.7
   17   2   0   5  18.678  37.357  2.79294     2996.2     39.7     38.8     5.7
   18   1   0  11  18.764  37.529  2.78062      625.6      8.3      8.1     5.7
   19   2   0   7  20.166  40.332  2.59461     1082.9     14.3     14.0     5.7
   20   2   0   8  21.051  42.101  2.49021     3811.2     50.4     49.2     5.7
   21   1   0  13  21.643  43.287  2.42514      157.7      2.1      2.0     5.7
   22   2   1   1  22.826  45.652  2.30571      226.7      3.0      2.9     5.7
   23   2   1   2  22.988  45.977  2.29028      629.2      8.3      8.1     5.7
   24   1   0  14  23.133  46.267  2.27672      299.8      4.0      3.9     5.7
   25   2   1   4  23.63   47.26   2.23151      224.5      3.0      2.9     5.7
   26   1   1  12  23.725  47.45   2.22312      172.3      2.3      2.2     5.7
   27   2   1   5  24.103  48.206  2.19029      165.5      2.2      2.1     5.7
   28   2   0  11  24.173  48.345  2.18433     1180.6     15.6     15.1     5.7
   29   2   1   7  25.331  50.661  2.09063      162.2      2.1      2.1     5.8
   30   3   0   0  26.033  52.065  2.03805      291.5      3.9      3.7     5.8
   31   1   0  16  26.209  52.417  2.02531      218.9      2.9      2.8     5.8
   32   2   0  13  26.582  53.164  1.99888       96.9      1.3      1.2     5.8
   33   3   0   6  27.767  55.533  1.91998     2452.3     32.5     31.1     5.8
   34   2   1  10  27.809  55.618  1.91729     2579.5     34.1     32.8     5.8
   35   2   0  14  27.872  55.744  1.91329       94.2      1.2      1.2     5.8
   36   2   1  11  28.786  57.573  1.85747      403.8      5.3      5.1     5.8
   37   3   0   9  29.838  59.676  1.79772       76.7      1.0      1.0     5.8
   38   2   2   0  30.449  60.899  1.765       4478.1     59.3     56.4     5.8
   39   2   0  16  30.608  61.217  1.75671     4164.4     55.1     52.5     5.8
   40   2   2   3  30.848  61.696  1.74439      445.1      5.9      5.6     5.8
   41   2   1  13  30.947  61.894  1.73937      167.5      2.2      2.1     5.8
   42   3   1   1  31.878  63.756  1.69369      120.4      1.6      1.5     5.9
   43   3   1   2  32.008  64.016  1.68755      400.4      5.3      5.0     5.9
   44   2   0  17  32.052  64.105  1.68546      762.0     10.1      9.6     5.9
   45   2   1  14  32.124  64.248  1.6821       437.4      5.8      5.5     5.9
   46   1   1  18  32.201  64.402  1.6785       336.3      4.5      4.2     5.9
   47   3   0  12  32.601  65.202  1.66014       80.6      1.1      1.0     5.9
   48   3   1   5  32.909  65.818  1.64633       85.4      1.1      1.1     5.9
   49   0   0  21  33.156  66.313  1.63543      237.4      3.1      3.0     5.9
   50   2   2   9  33.942  67.885  1.60195      698.2      9.2      8.7     5.9
   51   2   1  16  34.662  69.324  1.57272      183.8      2.4      2.3     5.9
   52   2   0  19  35.09   70.181  1.55594      306.2      4.1      3.8     5.9
   53   4   0   1  35.856  71.713  1.52702      375.2      5.0      4.6     5.9
   54   3   0  15  35.984  71.969  1.52231      223.7      3.0      2.8     5.9
   55   3   1  10  36.034  72.068  1.52051     1008.5     13.3     12.5     5.9
   56   1   0  22  36.253  72.506  1.51257      407.5      5.4      5.0     5.9
   57   4   0   4  36.468  72.936  1.50487      224.8      3.0      2.8     6.0
   58   2   2  12  36.541  73.082  1.50229      384.1      5.1      4.7     6.0
   59   2   0  20  36.686  73.373  1.49717      259.1      3.4      3.2     6.0
   60   4   0   5  36.833  73.667  1.49204      435.6      5.8      5.4     6.0
   61   3   1  11  36.888  73.775  1.49015      167.9      2.2      2.1     6.0
   62   4   0   7  37.801  75.601  1.45935      166.4      2.2      2.0     6.0
   63   4   0   8  38.401  76.802  1.43998      670.1      8.9      8.2     6.0
   64   0   0  24  38.687  77.373  1.431        246.3      3.3      3.0     6.0
   65   3   2   2  39.777  79.554  1.39802      626.8      8.3      7.6     6.0
   66   3   1  14  39.883  79.767  1.39492      149.9      2.0      1.8     6.0
   67   3   0  18  39.954  79.908  1.39287      209.1      2.8      2.5     6.0
   68   4   0  11  40.658  81.316  1.37284      264.2      3.5      3.2     6.1
   69   2   0  23  41.809  83.619  1.34172       92.5      1.2      1.1     6.1
   70   4   1   0  42.098  84.196  1.33421      172.1      2.3      2.1     6.1
   71   3   1  16  42.238  84.476  1.33062      134.3      1.8      1.6     6.1
   72   4   1   6  43.501  87.003  1.29938     1248.7     16.5     14.9     6.1
   73   3   2  10  43.536  87.073  1.29855      491.9      6.5      5.9     6.1
   74   2   1  22  43.745  87.491  1.29359      407.0      5.4      4.9     6.2
   75   1   0  26  43.85   87.7    1.29113      320.9      4.2      3.8     6.2
   76   3   2  11  44.353  88.706  1.27949      113.3      1.5      1.3     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)