Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

                            ***

          ***      W W W - X R A Y P O L       ***
                  ***********************
TANTALAESCHYNITE

6, t-aeschynite, Tb-analogue

Tb(TiTa)O6


Orthorhombic  P nma  Z = 4

Pnma

21 .4 .14

Ref.Str.:

         Thorogood G.J., Avdeev M., Kennedy B.J. (2010)

         * Solid State Sciences, 12, 1263-1269

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =  10.977    alpha =   90.0 
             b =   7.414    beta  =   90.0 
             c =   5.238    gamma =   90.0 

    Unit cell volume (cub. angs.) =   426.29

    Molar volume ( cub.cm/mol.) =    64.19

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

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

   1 0.4596  0.75    0.0327   0.0    Nb    = 1.00
   2 0.6426  0.5068  0.4579   0.0    Ta    = 0.5 , Ti    = 0.5 
   3 0.4746  0.4576  0.2721   0.0    O     = 1.00
   4 0.2878  0.9375  0.8815   0.0    O     = 1.00
   5 0.3509  0.75    0.4446   0.0    O     = 1.00
   6 0.623   0.75    0.3274   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.4596     0.75       0.0327
     2       2     0.6426     0.5068     0.4579
     3       3     0.4746     0.4576     0.2721
     4       4     0.2878     0.9375     0.8815
     5       5     0.3509     0.75       0.4446
     6       6     0.623      0.75       0.3274
     7       1     0.0404     0.25       0.5327
     8       2     0.8574     0.4932     0.9579
     9       3     0.0254     0.5424     0.7721
    10       4     0.2122     0.0625     0.3815
    11       5     0.1491     0.25       0.9446
    12       6     0.877      0.25       0.8274
    13       2     0.8574     0.0068     0.9579
    14       3     0.0254     0.9576     0.7721
    15       4     0.2122     0.4375     0.3815
    16       2     0.6426     0.9932     0.4579
    17       3     0.4746     0.0424     0.2721
    18       4     0.2878     0.5625     0.8815
    19       1     0.9596     0.75       0.4673
    20       2     0.1426     0.5068     0.0421
    21       3     0.9746     0.4576     0.2279
    22       4     0.7878     0.9375     0.6185
    23       5     0.8509     0.75       0.0554
    24       6     0.123      0.75       0.1726
    25       1     0.5404     0.25       0.9673
    26       2     0.3574     0.4932     0.5421
    27       3     0.5254     0.5424     0.7279
    28       4     0.7122     0.0625     0.1185
    29       5     0.6491     0.25       0.5554
    30       6     0.377      0.25       0.6726
    31       2     0.3574     0.0068     0.5421
    32       3     0.5254     0.9576     0.7279
    33       4     0.7122     0.4375     0.1185
    34       2     0.1426     0.9932     0.0421
    35       3     0.9746     0.0424     0.2279
    36       4     0.7878     0.5625     0.6185


X-ray density (g/cm cub.)   =      6.51

MU (1/cm) =     861.671    Mass attenuation coefficient (cm**2/g) =    132.422

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

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

    1    Nb                  2.436        3
                                                 2.3664       6
                                                 2.3323       3
                                                 2.3323       3
    2   Ta   ,Ti             2.568        6
                                                 2.1168       3
                                                 1.9403       6
                                                 1.93         3
                                                 1.9725       5
                                                 2.002        4
                                                 1.8489       4
    3    O                   3.264       10
                                                 2.7129       5
                                                 2.7271       6
                                                 2.9406       4
                                                 3.0783       3
                                                 2.9992       4
                                                 2.5311       3
                                                 2.9718       3
                                                 2.8706       5
                                                 2.8138       6
                                                 2.7335       4
    4    O                   3.264       10
                                                 2.7657       5
                                                 2.8994       4
                                                 2.8994       4
                                                 2.792        5
                                                 2.9406       3
                                                 2.9992       3
                                                 2.7803       4
                                                 2.7441       6
                                                 2.743        6
                                                 2.7335       3
    5    O                   3.264       10
                                                 2.7129       3
                                                 2.7657       4
                                                 3.0493       6
                                                 2.792        4
                                                 2.792        4
                                                 2.7129       3
                                                 2.7657       4
                                                 2.8789       6
                                                 2.8706       3
                                                 2.8706       3
    6    O                   3.264       10
                                                 2.7271       3
                                                 3.0493       5
                                                 2.7271       3
                                                 2.7441       4
                                                 2.8789       5
                                                 2.8138       3
                                                 2.743        4
                                                 2.8138       3
                                                 2.743        4
                                                 2.7441       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   2   0   0  8.068  16.136   0.091   98.6     2       55.0      328.7
    2   1   0   1  9.378  18.755   0.106   72.4     4       79.6     1009.9
    3   2   1   0 10.056  20.113   0.113   62.68    4       61.9      528.0
    4   0   1   1 10.373  20.746   0.117   58.78    4       38.6      192.7
    5   1   1   1 11.142  22.285   0.125   50.66    8       49.2      539.3
    6   2   0   1 11.729  23.457   0.132   45.52    4       81.3      662.6
    7   0   2   0 11.993  23.986   0.135   43.44    2      201.2     1935.0
    8   2   1   1 13.196  26.393   0.148   35.52    8       21.1       69.4
    9   2   2   0 14.522  29.043   0.163   28.99    4      168.3     1807.6
   10   3   0   1 14.88   29.76    0.167   27.52    4      356.1     7678.9
   11   1   2   1 15.311  30.622   0.171   25.88    8      284.0     9190.8
   12   3   1   1 16.082  32.164   0.18    23.28    8       86.2      761.5
   13   4   0   0 16.301  32.603   0.182   22.61    2      173.2      746.5
   14   2   2   1 16.899  33.798   0.189   20.91    8       71.5      471.2
   15   0   0   2 17.104  34.209   0.191   20.37    2      333.5     2493.2
   16   4   1   0 17.416  34.831   0.194   19.58    4       79.3      271.4
   17   1   0   2 17.6    35.2     0.196   19.14    4       81.4      278.9
   18   4   0   1 18.474  36.948   0.206   17.21    4       99.4      374.6
   19   1   1   2 18.646  37.292   0.208   16.86    8       22.8       38.7
   20   2   0   2 19.019  38.038   0.212   16.14    4        0.9        0.0
   21   3   2   1 19.289  38.578   0.214   15.64    8      108.2      806.5
   22   4   1   1 19.48   38.96    0.216   15.31    8       30.0       60.8
   23   2   3   0 19.988  39.976   0.222   14.45    4       85.6      233.1
   24   2   1   2 20.001  40.003   0.222   14.43    8       76.7      374.2
   25   0   3   1 20.16   40.319   0.224   14.18    4       98.2      301.3
   26   4   2   0 20.44   40.881   0.227   13.75    4      229.2     1589.7
   27   1   3   1 20.592  41.184   0.228   13.53    8       33.4       66.6
   28   0   2   2 21.107  42.214   0.234   12.8     4       87.6      216.2
   29   3   0   2 21.204  42.408   0.235   12.67    4      127.6      453.8
   30   1   2   2 21.524  43.047   0.238   12.25    8       64.1      221.5
   31   2   3   1 21.846  43.692   0.242   11.85    8       26.5       36.7
   32   3   1   2 22.106  44.211   0.244   11.54    8       75.4      288.7
   33   4   2   1 22.267  44.535   0.246   11.35    8       49.3      121.3
   34   5   0   1 22.36   44.721   0.247   11.24    4      124.7      384.8
   35   2   2   2 22.736  45.473   0.251   10.83    8      173.1     1428.2
   36   5   1   1 23.226  46.453   0.256   10.32    8      116.4      615.9
   37   3   3   1 23.819  47.638   0.262    9.75    8       82.8      294.1
   38   4   0   2 23.989  47.977   0.264    9.59    4      176.1      654.3
   39   0   4   0 24.556  49.112   0.27     9.09    2      424.9     1807.2
   40   3   2   2 24.653  49.307   0.271    9.01    8       33.6       44.7
   41   4   3   0 24.8    49.599   0.272    8.89    4      114.9      258.2
   42   4   1   2 24.811  49.621   0.272    8.88    8       90.6      321.3
   43   6   0   0 24.9    49.8     0.273    8.81    2      192.7      360.2
   44   5   2   1 25.689  51.377   0.281    8.21    8       31.0       34.6
   45   6   1   0 25.7    51.4     0.281    8.2     4      134.1      324.6
   46   1   3   2 25.738  51.475   0.282    8.17    8       37.8       51.3
   47   2   4   0 26.017  52.034   0.285    7.97    4       54.8       52.8
   48   4   3   1 26.39   52.78    0.289    7.72    8       31.8       34.3
   49   6   0   1 26.486  52.972   0.289    7.65    4       91.0      139.4
   50   1   4   1 26.512  53.024   0.29     7.64    8       61.2      125.9
   51   1   0   3 26.533  53.066   0.29     7.62    4        6.2        0.6
   52   2   3   2 26.804  53.608   0.293    7.45    8       90.0      265.9
   53   0   1   3 26.952  53.903   0.294    7.36    4       82.5      110.1
   54   4   2   2 27.167  54.333   0.296    7.22    8      267.3     2273.3
   55   5   0   2 27.247  54.494   0.297    7.18    4       97.6      150.4
   56   6   1   1 27.253  54.506   0.297    7.17    8        2.4        0.2
   57   1   1   3 27.299  54.598   0.298    7.15    8        1.9        0.1
   58   2   4   1 27.557  55.114   0.3      6.99    8       55.6       95.4
   59   2   0   3 27.578  55.156   0.301    6.98    4      147.3      333.7
   60   5   1   2 28.0    55.999   0.305    6.75    8       14.7        6.4
   61   6   2   0 28.003  56.006   0.305    6.74    4      147.1      321.0
   62   2   1   3 28.325  56.649   0.308    6.57    8       65.1      122.8
   63   3   3   2 28.52   57.039   0.31     6.47    8       11.0        3.5
   64   3   4   1 29.243  58.487   0.317    6.11    8      299.7     2418.4
   65   3   0   3 29.263  58.526   0.317    6.1     4      236.4      751.0
   66   5   3   1 29.46   58.919   0.319    6.01    8      128.6      437.9
   67   6   2   1 29.473  58.945   0.319    6.01    8       24.1       15.4
   68   1   2   3 29.517  59.033   0.32     5.99    8      188.4      935.8
   69   3   1   3 29.983  59.966   0.324    5.78    8       53.2       72.0
   70   4   4   0 30.099  60.197   0.326    5.73    4      172.6      375.8
   71   5   2   2 30.184  60.367   0.326    5.7     8      171.6      738.6
   72   2   2   3 30.494  60.988   0.329    5.57    8      223.3     1222.3
   73   0   4   2 30.606  61.211   0.33     5.52    4      287.0     1001.4
   74   4   3   2 30.816  61.632   0.333    5.44    8       54.0       69.8
   75   7   0   1 30.847  61.694   0.333    5.43    4      290.5     1008.0
   76   6   0   2 30.903  61.806   0.333    5.4     4      122.8      179.3
   77   1   4   2 30.927  61.853   0.334    5.4     8      102.3      248.8
   78   4   4   1 31.507  63.015   0.339    5.18    8       48.7       54.0
   79   4   0   3 31.526  63.053   0.339    5.17    4      118.0      158.6
   80   7   1   1 31.545  63.09    0.34     5.17    8       92.1      193.0
   81   6   3   0 31.591  63.181   0.34     5.15    4       76.1       65.7
   82   6   1   2 31.6    63.2     0.34     5.15    8       93.6      198.6
   83   2   4   2 31.878  63.756   0.343    5.05    8       23.1       11.8
   84   3   2   3 32.083  64.167   0.345    4.98    8      104.7      240.3
   85   4   1   3 32.216  64.432   0.346    4.93    8       16.9        6.2
   86   2   5   0 32.554  65.109   0.349    4.82    4        4.8        0.2
   87   0   5   1 32.676  65.352   0.35     4.78    4        6.0        0.4
   88   0   3   3 32.695  65.39    0.351    4.78    4       50.8       27.2
   89   6   3   1 32.963  65.926   0.353    4.7     8        8.0        1.3
   90   1   5   1 32.986  65.972   0.353    4.69    8       74.7      115.0
   91   1   3   3 33.004  66.009   0.354    4.68    8        6.2        0.8
   92   3   4   2 33.431  66.862   0.358    4.56    8       81.2      132.4
   93   7   2   1 33.59   67.18    0.359    4.51    8      197.0      770.9
   94   5   3   2 33.632  67.264   0.36     4.5     8       37.1       27.3
   95   6   2   2 33.644  67.288   0.36     4.5     8       93.4      172.7
   96   2   5   1 33.906  67.812   0.362    4.42    8        4.3        0.4
   97   2   3   3 33.924  67.849   0.362    4.42    8       17.1        5.7
   98   8   0   0 34.151  68.302   0.364    4.36    2      115.4       63.9
   99   4   2   3 34.24   68.481   0.365    4.33    8       25.3       12.2
  100   5   4   1 34.292  68.585   0.366    4.32    8       82.1      128.3
  101   5   0   3 34.311  68.621   0.366    4.32    4       42.9       17.5
  102   8   1   0 34.814  69.627   0.371    4.19    4       79.1       57.7
  103   7   0   2 34.926  69.853   0.372    4.16    4       17.8        2.9
  104   5   1   3 34.972  69.944   0.372    4.15    8       81.8      122.2
  105   3   5   1 35.414  70.828   0.376    4.05    8       75.1      100.4
  106   3   3   3 35.432  70.864   0.376    4.04    8       27.4       13.3
  107   8   0   1 35.473  70.946   0.377    4.03    4       20.2        3.6
  108   4   4   2 35.547  71.095   0.377    4.02    8      132.7      311.6
  109   7   1   2 35.583  71.165   0.378    4.01    8       17.0        5.1
  110   0   0   4 36.031  72.062   0.382    3.91    2      168.2      121.8
  111   8   1   1 36.125  72.25    0.383    3.89    8        5.8        0.6
  112   4   5   0 36.19   72.379   0.383    3.88    4       60.7       31.5
  113   6   4   0 36.27   72.54    0.384    3.86    4      153.5      200.4
  114   1   0   4 36.327  72.654   0.385    3.85    4      146.1      181.0
  115   8   2   0 36.77   73.539   0.389    3.76    4      163.5      221.4
  116   7   3   1 36.873  73.746   0.389    3.74    8       81.5      109.5
  117   5   2   3 36.924  73.848   0.39     3.73    8       16.6        4.5
  118   6   3   2 36.925  73.849   0.39     3.73    8       40.7       27.2
  119   1   5   2 36.946  73.893   0.39     3.73    8       11.9        2.3
  120   1   1   4 36.973  73.946   0.39     3.72    8       60.7       60.5
  121   2   0   4 37.21   74.42    0.393    3.68    4       75.5       46.1
  122   4   5   1 37.481  74.962   0.395    3.63    8       43.1       29.7
  123   4   3   3 37.498  74.997   0.395    3.63    8       37.0       21.9
  124   7   2   2 37.522  75.044   0.395    3.63    8       35.6       20.3
  125   6   4   1 37.56   75.12    0.396    3.62    8       81.2      104.9
  126   6   0   3 37.578  75.155   0.396    3.62    4      130.2      134.8
  127   1   4   3 37.599  75.198   0.396    3.61    8        6.9        0.8
  128   2   5   2 37.824  75.647   0.398    3.57    8       28.5       12.7
  129   2   1   4 37.85   75.7     0.398    3.57    8       27.9       12.2
  130   8   2   1 38.054  76.107   0.4      3.54    8       34.3       18.4
  131   5   4   2 38.193  76.386   0.401    3.51    8       67.8       71.1
  132   6   1   3 38.216  76.431   0.402    3.51    8       19.5        5.9
  133   2   4   3 38.471  76.942   0.404    3.47    8      110.6      187.0
  134   0   6   0 38.563  77.126   0.405    3.45    2       68.1       17.6
  135   0   2   4 38.598  77.195   0.405    3.45    4       42.0       13.4
  136   3   0   4 38.665  77.329   0.406    3.44    4      125.4      119.0
  137   1   2   4 38.887  77.773   0.408    3.41    8      141.9      302.0
  138   3   5   2 39.271  78.542   0.411    3.35    8       81.2       97.2
  139   3   1   4 39.297  78.594   0.411    3.35    8       58.5       50.4
  140   8   0   2 39.328  78.656   0.411    3.34    4       65.7       31.8
  141   2   6   0 39.715  79.431   0.415    3.29    4      108.7       85.6
  142   2   2   4 39.75   79.5     0.415    3.29    8       46.4       31.2
  143   3   4   3 39.911  79.823   0.416    3.27    8      186.1      498.1
  144   8   3   0 39.949  79.897   0.417    3.26    4      152.8      167.6
  145   8   1   2 39.957  79.914   0.417    3.26    8       83.5      100.0
  146   5   5   1 40.082  80.164   0.418    3.24    8       61.3       53.7
  147   5   3   3 40.099  80.198   0.418    3.24    8      114.0      185.6
  148   6   2   3 40.11   80.221   0.418    3.24    8       41.9       25.1
  149   1   6   1 40.114  80.229   0.418    3.24    8      201.8      580.7
  150   9   0   1 40.424  80.849   0.421    3.2     4        2.4        0.0
  151   4   0   4 40.675  81.349   0.423    3.17    4       53.1       19.7
  152   7   3   2 40.683  81.365   0.423    3.17    8       30.5       13.0
  153   2   6   1 40.971  81.942   0.426    3.14    8       48.6       32.7
  154   9   1   1 41.05   82.1     0.426    3.13    8       68.3       64.3
  155   3   2   4 41.179  82.357   0.427    3.12    8       49.5       33.6
  156   8   3   1 41.203  82.405   0.428    3.12    8        1.2        0.0
  157   4   5   2 41.274  82.547   0.428    3.11    8       94.3      121.7
  158   4   1   4 41.299  82.598   0.428    3.11    8       58.1       46.1
  159   7   4   1 41.301  82.602   0.428    3.11    8      227.1      705.6
  160   7   0   3 41.318  82.636   0.429    3.1     4      139.0      132.1
  161   6   4   2 41.351  82.701   0.429    3.1     8      112.3      172.2
  162   8   2   2 41.832  83.664   0.433    3.05    8      145.3      284.0
  163   4   4   3 41.907  83.814   0.434    3.05    8       94.6      119.9
  164   7   1   3 41.941  83.881   0.434    3.04    8       77.3       80.0
  165   6   5   0 41.965  83.93    0.434    3.04    4      132.1      116.7
  166   1   3   4 42.02   84.04    0.435    3.04    8       88.9      105.6
  167   3   6   1 42.391  84.783   0.438    3.0     8       99.0      129.6
  168   2   3   4 42.87   85.739   0.442    2.96    8       61.4       49.2
  169   9   2   1 42.916  85.832   0.442    2.96    8      105.8      145.8
  170   0   5   3 42.963  85.927   0.442    2.96    4       94.3       57.8
  171   4   6   0 43.13   86.259   0.444    2.94    4      211.9      291.0
  172   4   2   4 43.164  86.327   0.444    2.94    8      119.1      183.6
  173   6   5   1 43.208  86.417   0.444    2.94    8        0.2        0.0
  174   6   3   3 43.225  86.451   0.445    2.94    8       11.7        1.8
  175   5   0   4 43.229  86.458   0.445    2.94    4       81.9       43.4
  176   1   5   3 43.246  86.492   0.445    2.94    8       16.3        3.4
  177   0   6   2 43.572  87.145   0.447    2.91    4       80.7       41.8
  178   7   2   3 43.802  87.603   0.449    2.9     8      112.6      161.7
  179   5   5   2 43.823  87.646   0.449    2.9     8        8.0        0.8
  180   5   1   4 43.848  87.697   0.45     2.89    8       10.7        1.5
  181   1   6   2 43.855  87.71    0.45     2.89    8       80.6       82.8
  182   2   5   3 44.094  88.187   0.452    2.88    8       67.7       58.1
  183   9   0   2 44.161  88.322   0.452    2.87    4      129.8      106.6
  184   3   3   4 44.282  88.564   0.453    2.87    8       35.8       16.2
  185   8   4   0 44.304  88.608   0.453    2.87    4      100.7       64.0
  186   4   6   1 44.37   88.74    0.454    2.86    8        0.2        0.0
  187   5   4   3 44.452  88.905   0.455    2.86    8       48.1       29.1
  188  10   0   0 44.565  89.131   0.455    2.85    2      243.4      185.9
  189   2   6   2 44.702  89.403   0.457    2.84    8      102.9      132.7
  190   9   1   2 44.779  89.559   0.457    2.84    8       32.0       12.8
  191   8   3   2 44.931  89.862   0.458    2.83    8       84.1       88.3


  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   2   0   0   8.068  16.136  5.4885       328.7      3.6      3.6     5.6
    2   1   0   1   9.378  18.755  4.72737     1009.9     11.0     11.1     5.6
    3   2   1   0  10.056  20.113  4.41128      528.0      5.7      5.8     5.6
    4   0   1   1  10.373  20.746  4.27803      192.7      2.1      2.1     5.6
    5   1   1   1  11.142  22.285  3.98601      539.3      5.9      5.9     5.6
    6   2   0   1  11.729  23.457  3.78929      662.6      7.2      7.2     5.6
    7   0   2   0  11.993  23.986  3.707       1935.0     21.1     21.2     5.6
    8   2   2   0  14.522  29.043  3.07195     1807.6     19.7     19.7     5.6
    9   3   0   1  14.88   29.76   2.99961     7678.9     83.5     83.6     5.6
   10   1   2   1  15.311  30.622  2.91709     9190.8    100.0    100.0     5.6
   11   3   1   1  16.082  32.164  2.78065      761.5      8.3      8.3     5.6
   12   4   0   0  16.301  32.603  2.74425      746.5      8.1      8.1     5.6
   13   2   2   1  16.899  33.798  2.64986      471.2      5.1      5.1     5.7
   14   0   0   2  17.104  34.209  2.619       2493.2     27.1     27.0     5.7
   15   4   1   0  17.416  34.831  2.57361      271.4      3.0      2.9     5.7
   16   1   0   2  17.6    35.2    2.5475       278.9      3.0      3.0     5.7
   17   4   0   1  18.474  36.948  2.43084      374.6      4.1      4.1     5.7
   18   3   2   1  19.289  38.578  2.33183      806.5      8.8      8.7     5.7
   19   2   1   2  20.001  40.003  2.252        607.3      6.6      6.6     5.7
   20   0   3   1  20.16   40.319  2.23506      301.3      3.3      3.2     5.7
   21   4   2   0  20.44   40.881  2.20564     1589.7     17.3     17.1     5.7
   22   0   2   2  21.107  42.214  2.13901      216.2      2.4      2.3     5.7
   23   3   0   2  21.204  42.408  2.12967      453.8      4.9      4.9     5.7
   24   1   2   2  21.524  43.047  2.09952      221.5      2.4      2.4     5.7
   25   3   1   2  22.106  44.211  2.0469       288.7      3.1      3.1     5.7
   26   4   2   1  22.267  44.535  2.03277      121.3      1.3      1.3     5.7
   27   5   0   1  22.36   44.721  2.02475      384.8      4.2      4.1     5.7
   28   2   2   2  22.736  45.473  1.99301     1428.2     15.5     15.3     5.7
   29   5   1   1  23.226  46.453  1.95322      615.9      6.7      6.6     5.7
   30   3   3   1  23.819  47.638  1.90736      294.1      3.2      3.1     5.7
   31   4   0   2  23.989  47.977  1.89464      654.3      7.1      7.0     5.7
   32   0   4   0  24.556  49.112  1.8535      1807.2     19.7     19.3     5.7
   33   4   1   2  24.811  49.621  1.83565      579.5      6.3      6.2     5.7
   34   6   0   0  24.9    49.8    1.8295       360.2      3.9      3.8     5.7
   35   6   1   0  25.7    51.4    1.77622      359.2      3.9      3.8     5.8
   36   6   0   1  26.486  52.972  1.72718      265.3      2.9      2.8     5.8
   37   2   3   2  26.804  53.608  1.70817      265.9      2.9      2.8     5.8
   38   0   1   3  26.952  53.903  1.69951      110.1      1.2      1.2     5.8
   39   4   2   2  27.167  54.333  1.68707     2273.3     24.7     24.1     5.8
   40   5   0   2  27.247  54.494  1.68247      150.6      1.6      1.6     5.8
   41   2   0   3  27.578  55.156  1.66384      429.0      4.7      4.5     5.8
   42   6   2   0  28.003  56.006  1.64058      327.4      3.6      3.5     5.8
   43   2   1   3  28.325  56.649  1.62346      122.8      1.3      1.3     5.8
   44   3   4   1  29.243  58.487  1.57677     3169.5     34.5     33.4     5.8
   45   5   3   1  29.46   58.919  1.56621      453.3      4.9      4.8     5.8
   46   1   2   3  29.517  59.033  1.56346      935.8     10.2      9.9     5.8
   47   4   4   0  30.099  60.197  1.53598      375.8      4.1      4.0     5.8
   48   5   2   2  30.184  60.367  1.53206      738.6      8.0      7.8     5.8
   49   2   2   3  30.494  60.988  1.51795     1222.3     13.3     12.8     5.8
   50   0   4   2  30.606  61.211  1.51294     1001.4     10.9     10.5     5.8
   51   7   0   1  30.847  61.694  1.50227     1008.0     11.0     10.6     5.8
   52   1   4   2  30.927  61.853  1.49878      428.1      4.7      4.5     5.8
   53   4   0   3  31.526  63.053  1.47312      405.5      4.4      4.2     5.9
   54   6   1   2  31.6    63.2    1.47003      264.3      2.9      2.8     5.9
   55   3   2   3  32.083  64.167  1.4502       240.3      2.6      2.5     5.9
   56   1   5   1  32.986  65.972  1.41483      116.4      1.3      1.2     5.9
   57   3   4   2  33.431  66.862  1.39814      132.4      1.4      1.4     5.9
   58   7   2   1  33.59   67.18   1.39228      770.9      8.4      8.0     5.9
   59   6   2   2  33.644  67.288  1.39032      200.0      2.2      2.1     5.9
   60   5   4   1  34.292  68.585  1.36716      145.8      1.6      1.5     5.9
   61   5   1   3  34.972  69.944  1.34389      122.2      1.3      1.3     5.9
   62   3   5   1  35.414  70.828  1.32926      113.7      1.2      1.2     5.9
   63   4   4   2  35.547  71.095  1.32493      311.6      3.4      3.2     5.9
   64   0   0   4  36.031  72.062  1.3095       121.8      1.3      1.3     5.9
   65   6   4   0  36.27   72.54   1.30205      200.4      2.2      2.1     5.9
   66   1   0   4  36.327  72.654  1.30028      181.0      2.0      1.9     6.0
   67   8   2   0  36.77   73.539  1.2868       221.4      2.4      2.3     6.0
   68   7   3   1  36.873  73.746  1.2837       109.5      1.2      1.1     6.0
   69   6   0   3  37.578  75.155  1.2631       239.8      2.6      2.5     6.0
   70   2   4   3  38.471  76.942  1.23815      187.0      2.0      1.9     6.0
   71   3   0   4  38.665  77.329  1.23292      119.0      1.3      1.2     6.0
   72   1   2   4  38.887  77.773  1.22699      302.0      3.3      3.1     6.0
   73   3   5   2  39.271  78.542  1.21689      147.5      1.6      1.5     6.0
   74   3   4   3  39.911  79.823  1.20056      498.1      5.4      5.1     6.0
   75   8   3   0  39.949  79.897  1.19963      267.6      2.9      2.7     6.0
   76   1   6   1  40.114  80.229  1.1955       845.1      9.2      8.6     6.0
   77   7   4   1  41.301  82.602  1.16707     1005.5     10.9     10.1     6.1
   78   6   4   2  41.351  82.701  1.16592      172.2      1.9      1.7     6.1
   79   8   2   2  41.832  83.664  1.15493      284.0      3.1      2.9     6.1
   80   4   4   3  41.907  83.814  1.15324      119.9      1.3      1.2     6.1
   81   6   5   0  41.965  83.93   1.15195      196.8      2.1      2.0     6.1
   82   1   3   4  42.02   84.04   1.15072      105.6      1.1      1.1     6.1
   83   3   6   1  42.391  84.783  1.14252      129.6      1.4      1.3     6.1
   84   9   2   1  42.916  85.832  1.13123      145.8      1.6      1.5     6.1
   85   4   6   0  43.13   86.259  1.12672      291.0      3.2      2.9     6.1
   86   4   2   4  43.164  86.327  1.126        183.6      2.0      1.8     6.1
   87   7   2   3  43.802  87.603  1.11286      162.5      1.8      1.6     6.2
   88   9   0   2  44.161  88.322  1.10565      106.6      1.2      1.1     6.2
   89  10   0   0  44.565  89.131  1.0977       185.9      2.0      1.8     6.2
   90   2   6   2  44.702  89.403  1.09506      132.7      1.4      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)