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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JADEITE

9, t-diopside, syn, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine, DF

(Na,Ca)(Al,Fe)Si(2)O(6)


Monoclinic  C 2/c  Z = 4

C2/c

13 .10 .8

Ref.Str.:

         Nestola F., Tribaudino M., Ballaran T.B., Liebske C., Bruno M. (2007)

         * Amer. Mineral., 92, 1492-1501

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   9.6031   alpha =   90.0 
             b =   8.7735   beta  =  107.72
             c =   5.2656   gamma =   90.0 

    Unit cell volume (cub. angs.) =   422.58

    Molar volume ( cub.cm/mol.) =    63.63

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

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

   1 0.0     0.3009  0.25     0.0    Na    = 0.53, Ca    = 0.47
   2 0.0     0.905   0.25     0.0    Al    = 0.52, Fe    = 0.48
   3 0.2885  0.0921  0.2298   0.0    Si    = 1.00
   4 0.1126  0.0808  0.1366   0.0    O     = 1.00
   5 0.36    0.2554  0.3079   0.0    O     = 1.00
   6 0.3518  0.0133  0.0013   0.0    O     = 1.00
   7 0.0     0.257   0.25     0.0    Fe    = 0.03, Fe    = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.3009     0.25  
     2       2     0.0        0.905      0.25  
     3       3     0.2885     0.0921     0.2298
     4       4     0.1126     0.0808     0.1366
     5       5     0.36       0.2554     0.3079
     6       6     0.3518     0.0133     0.0013
     7       7     0.0        0.257      0.25  
     8       1     0.0        0.6991     0.75  
     9       2     0.0        0.095      0.75  
    10       3     0.7115     0.9079     0.7702
    11       4     0.8874     0.9192     0.8634
    12       5     0.64       0.7446     0.6921
    13       6     0.6482     0.9867     0.9987
    14       7     0.0        0.743      0.75  
    15       3     0.2885     0.9079     0.7298
    16       4     0.1126     0.9192     0.6366
    17       5     0.36       0.7446     0.8079
    18       6     0.3518     0.9867     0.5013
    19       3     0.7115     0.0921     0.2702
    20       4     0.8874     0.0808     0.3634
    21       5     0.64       0.2554     0.1921
    22       6     0.6482     0.0133     0.4987
    23       1     0.5        0.1991     0.75  
    24       2     0.5        0.595      0.75  
    25       3     0.7885     0.4079     0.7298
    26       4     0.6126     0.4192     0.6366
    27       5     0.86       0.2446     0.8079
    28       6     0.8518     0.4867     0.5013
    29       7     0.5        0.243      0.75  
    30       1     0.5        0.8009     0.25  
    31       2     0.5        0.405      0.25  
    32       3     0.2115     0.5921     0.2702
    33       4     0.3874     0.5808     0.3634
    34       5     0.14       0.7554     0.1921
    35       6     0.1482     0.5133     0.4987
    36       7     0.5        0.757      0.25  
    37       3     0.7885     0.5921     0.2298
    38       4     0.6126     0.5808     0.1366
    39       5     0.86       0.7554     0.3079
    40       6     0.8518     0.5133     0.0013
    41       3     0.2115     0.4079     0.7702
    42       4     0.3874     0.4192     0.8634
    43       5     0.14       0.2446     0.6921
    44       6     0.1482     0.4867     0.9987


X-ray density (g/cm cub.)   =      3.55

MU (1/cm) =     273.102    Mass attenuation coefficient (cm**2/g) =     77.008

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

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

    1   Na   ,Ca             2.88         8
                                                 2.3768       4
                                                 2.3768       4
                                                 2.3591       5
                                                 2.753        6
                                                 2.4651       6
                                                 2.4651       6
                                                 2.3591       5
                                                 2.753        6
    2   Al   ,Fe             2.592        6
                                                 2.0729       4
                                                 1.9971       4
                                                 1.9971       4
                                                 2.0729       4
                                                 1.9682       5
                                                 1.9682       5
    3    Si                  2.1          4
                                                 1.6118       4
                                                 1.5881       5
                                                 1.6558       6
                                                 1.655        6
    4    O                   3.264       11
                                                 2.7386       5
                                                 2.6704       6
                                                 2.6196       4
                                                 2.9903       4
                                                 2.9903       4
                                                 2.6382       6
                                                 2.7705       4
                                                 2.8963       5
                                                 2.8737       5
                                                 3.1971       5
                                                 2.8263       5
    5    O                   3.264        9
                                                 2.7386       4
                                                 2.6546       6
                                                 2.5787       6
                                                 2.9326       5
                                                 2.8963       4
                                                 2.8737       4
                                                 3.1971       4
                                                 2.8263       4
                                                 2.9815       6
    6    O                   3.264        9
                                                 2.6704       4
                                                 2.6546       5
                                                 2.8601       6
                                                 2.6382       4
                                                 2.5787       5
                                                 2.6431       6
                                                 2.6431       6
                                                 3.2283       6
                                                 2.9815       5
    7   Fe   ,Fe             2.592        4
                                                 2.0757       4
                                                 2.0757       4
                                                 2.3093       5
                                                 2.3093       5

  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  6.987  13.975   0.079  132.18    4       24.5      177.6
    2   2   0   0  9.696  19.392   0.109   67.59    2       17.8       24.0
    3   1   1  -1 10.06   20.119   0.113   62.64    4       20.7       60.4
    4   0   2   0 10.113  20.226   0.114   61.95    2       46.9      152.4
    5   1   1   1 12.42   24.84    0.14    40.36    4        7.1        4.6
    6   0   2   1 13.49   26.98    0.151   33.91    4       23.6       42.1
    7   2   2   0 14.082  28.163   0.158   30.95    4       51.1      181.3
    8   2   2  -1 15.005  30.011   0.168   27.03    4      160.2     1554.5
    9   3   1  -1 15.508  31.017   0.174   25.18    4       73.7      306.0
   10   3   1   0 15.512  31.025   0.174   25.16    4      101.8      584.3
   11   1   3   0 16.053  32.106   0.179   23.37    4        0.4        0.0
   12   2   0  -2 17.578  35.156   0.196   19.19    2       21.2        9.7
   13   1   3  -1 17.674  35.348   0.197   18.96    4       99.4      419.8
   14   1   1  -2 17.794  35.589   0.198   18.68    4        5.4        1.2
   15   0   0   2 17.888  35.775   0.199   18.47    2      176.0      640.7
   16   2   2   1 18.294  36.589   0.204   17.58    4      125.2      617.2
   17   1   3   1 19.179  38.358   0.213   15.84    4        0.1        0.0
   18   4   0   0 19.684  39.369   0.219   14.96    2       27.6       12.7
   19   3   1  -2 20.146  40.292   0.224   14.2     4        8.4        2.2
   20   3   1   1 20.156  40.313   0.224   14.19    4       68.8      150.3
   21   2   2  -2 20.447  40.894   0.227   13.74    4       15.3        7.2
   22   0   4   0 20.56   41.12    0.228   13.57    2       13.3        2.7
   23   1   1   2 20.695  41.391   0.229   13.38    4       84.9      216.0
   24   0   2   2 20.72   41.44    0.23    13.34    4       56.4       95.2
   25   3   3  -1 21.402  42.804   0.237   12.41    4      104.3      302.1
   26   3   3   0 21.405  42.81    0.237   12.4     4       55.2       84.5
   27   4   2  -1 21.672  43.344   0.24    12.06    4       75.9      155.7
   28   4   2   0 22.325  44.65    0.247   11.28    4       15.5        6.1
   29   4   0  -2 22.367  44.733   0.247   11.24    2      118.0      175.3
   30   0   4   1 22.538  45.076   0.249   11.04    4       90.0      200.2
   31   2   4   0 22.922  45.844   0.253   10.63    4        0.0        0.0
   32   2   0   2 23.122  46.244   0.255   10.42    2       91.8       98.4
   33   1   3  -2 23.19   46.379   0.256   10.36    4       49.3       56.4
   34   2   4  -1 23.542  47.083   0.259   10.01    4       47.2       50.0
   35   5   1  -1 24.289  48.578   0.267    9.32    4       32.4       21.9
   36   4   2  -2 24.777  49.554   0.272    8.91    4       31.3       19.6
   37   3   3  -2 25.126  50.251   0.276    8.63    4       18.4        6.6
   38   3   3   1 25.134  50.268   0.276    8.62    4       47.6       43.9
   39   5   1   0 25.474  50.948   0.279    8.36    4       53.8       54.2
   40   2   2   2 25.478  50.955   0.279    8.36    4       32.8       20.2
   41   1   3   2 25.59   51.179   0.28     8.28    4       40.2       30.0
   42   2   4   1 25.917  51.834   0.284    8.04    4       29.7       15.9
   43   4   2   1 26.52   53.041   0.29     7.63    4       35.1       21.1
   44   1   5   0 26.55   53.101   0.29     7.61    4      106.3      192.8
   45   5   1  -2 26.607  53.214   0.291    7.58    4       23.5        9.4
   46   1   1  -3 26.811  53.622   0.293    7.44    4       10.7        1.9
   47   3   1  -3 27.48   54.96    0.3      7.04    4       65.9       68.4
   48   3   1   2 27.493  54.987   0.3      7.03    4       43.7       30.1
   49   2   4  -2 27.593  55.186   0.301    6.97    4       10.0        1.6
   50   1   5  -1 27.66   55.32    0.301    6.94    4       31.1       15.0
   51   0   4   2 27.811  55.622   0.303    6.85    4       74.6       85.4
   52   2   2  -3 28.263  56.526   0.307    6.6     4      133.6      264.0
   53   4   4  -1 28.582  57.163   0.311    6.44    4        8.7        1.1
   54   5   3  -1 28.717  57.434   0.312    6.37    4      136.6      266.2
   55   1   5   1 28.744  57.487   0.312    6.36    4        7.3        0.8
   56   4   4   0 29.118  58.236   0.316    6.17    4       87.1      105.0
   57   0   2   3 29.542  59.083   0.32     5.98    4       22.8        7.0
   58   5   3   0 29.778  59.556   0.322    5.87    4       31.3       12.9
   59   5   1   1 29.864  59.728   0.323    5.83    4       18.7        4.6
   60   1   1   3 30.046  60.092   0.325    5.75    4       14.3        2.6
   61   6   0  -2 30.338  60.676   0.328    5.63    2      121.0       92.3
   62   6   0   0 30.348  60.697   0.328    5.63    2       99.9       62.9
   63   3   5  -1 30.427  60.855   0.329    5.59    4       14.8        2.8
   64   3   5   0 30.43   60.86    0.329    5.59    4       87.3       95.6
   65   4   2  -3 30.792  61.584   0.332    5.45    4       39.6       19.2
   66   5   3  -2 30.804  61.608   0.332    5.44    4       28.1        9.6
   67   6   2  -1 30.817  61.635   0.333    5.44    4       60.6       44.8
   68   1   3  -3 30.99   61.98    0.334    5.37    4      136.2      223.1
   69   4   4  -2 31.186  62.372   0.336    5.3     4       19.7        4.6
   70   4   0   2 31.358  62.716   0.338    5.23    2      131.4      101.2
   71   3   3  -3 31.602  63.204   0.34     5.14    4       42.0       20.3
   72   3   3   2 31.614  63.229   0.34     5.14    4       10.0        1.2
   73   0   6   0 31.788  63.576   0.342    5.08    2      122.0       84.6
   74   2   4   2 31.791  63.581   0.342    5.08    4       31.7       11.4
   75   1   5  -2 31.845  63.69    0.342    5.06    4       20.2        4.6
   76   5   1  -3 31.893  63.786   0.343    5.04    4       36.2       14.8
   77   6   2  -2 32.327  64.655   0.347    4.9     4       46.9       24.1
   78   6   2   0 32.337  64.674   0.347    4.89    4       16.8        3.1
   79   4   4   1 32.701  65.402   0.351    4.78    4       22.8        5.6
   80   0   6   1 33.278  66.557   0.356    4.6     4       37.5       14.5
   81   4   2   2 33.313  66.625   0.356    4.59    4       57.8       34.3
   82   3   5  -2 33.437  66.874   0.358    4.56    4      133.8      182.7
   83   3   5   1 33.444  66.888   0.358    4.55    4       26.8        7.3
   84   2   6   0 33.576  67.152   0.359    4.52    4       18.3        3.4
   85   5   3   1 33.809  67.618   0.361    4.45    4      166.2      275.4
   86   1   5   2 33.826  67.652   0.361    4.45    4       72.9       52.9
   87   1   3   3 33.979  67.958   0.363    4.4     4       27.9        7.7
   88   2   6  -1 34.062  68.123   0.364    4.38    4       16.9        2.8
   89   2   4  -3 34.248  68.496   0.365    4.33    4       60.7       35.8
   90   2   2   3 34.371  68.742   0.366    4.3     4       95.2       87.3
   91   7   1  -1 34.673  69.346   0.369    4.22    4       26.5        6.6
   92   0   4   3 35.402  70.804   0.376    4.05    4       34.1       10.6
   93   7   1  -2 35.625  71.249   0.378    4.0     4      119.9      128.8
   94   5   3  -3 35.717  71.434   0.379    3.98    4       87.2       67.8
   95   2   0  -4 35.834  71.668   0.38     3.95    2        4.7        0.1
   96   2   6   1 35.982  71.964   0.381    3.92    4        5.6        0.3
   97   5   5  -1 36.523  73.046   0.386    3.81    4       17.6        2.7
   98   3   1  -4 36.535  73.07    0.386    3.81    4      100.4       86.1
   99   4   4  -3 36.545  73.09    0.387    3.81    4       23.2        4.6
  100   3   1   3 36.551  73.102   0.387    3.81    4       31.3        8.3
  101   6   4  -1 36.568  73.136   0.387    3.8     4        6.3        0.3
  102   7   1   0 36.582  73.163   0.387    3.8     4       55.1       25.9
  103   6   2  -3 36.669  73.339   0.388    3.78    4       19.6        3.2
  104   6   2   1 36.688  73.375   0.388    3.78    4       87.3       64.5
  105   5   1   2 36.755  73.51    0.388    3.77    4       32.3        8.8
  106   1   1  -4 36.91   73.82    0.39     3.74    4       46.5       18.1
  107   4   0  -4 37.158  74.316   0.392    3.69    2       85.0       29.8
  108   2   6  -2 37.388  74.776   0.394    3.65    4       65.2       34.7
  109   5   5   0 37.464  74.928   0.395    3.64    4        3.0        0.1
  110   0   6   2 37.574  75.148   0.396    3.62    4      124.9      126.4
  111   2   2  -4 37.677  75.353   0.397    3.6     4       13.9        1.6
  112   0   0   4 37.901  75.803   0.399    3.56    2      127.7       65.0
  113   6   4  -2 37.966  75.932   0.399    3.55    4       27.0        5.8
  114   6   4   0 37.975  75.95    0.399    3.55    4       22.4        4.0
  115   4   6  -1 38.236  76.472   0.402    3.51    4       26.6        5.6
  116   1   7   0 38.339  76.678   0.403    3.49    4       19.3        2.9
  117   7   3  -1 38.369  76.739   0.403    3.48    4       41.7       13.6
  118   5   5  -2 38.386  76.771   0.403    3.48    4       16.1        2.0
  119   1   5  -3 38.554  77.108   0.405    3.46    4        9.9        0.8
  120   4   6   0 38.701  77.403   0.406    3.43    4       30.8        7.3
  121   4   4   2 38.888  77.775   0.408    3.41    4       53.1       21.5
  122   4   2  -4 38.978  77.956   0.408    3.39    4       24.3        4.5
  123   3   5  -3 39.11   78.22    0.409    3.37    4       24.2        4.4
  124   3   5   2 39.121  78.242   0.41     3.37    4      131.1      129.9
  125   1   7  -1 39.261  78.522   0.411    3.35    4       62.3       29.2
  126   7   3  -2 39.286  78.573   0.411    3.35    4       29.0        6.3
  127   7   1  -3 39.353  78.706   0.412    3.34    4       31.8        7.6
  128   5   1  -4 39.516  79.031   0.413    3.32    4        4.8        0.2
  129   0   2   4 39.71   79.421   0.415    3.29    4       17.7        2.3
  130   2   4   3 39.886  79.771   0.416    3.27    4       14.3        1.5
  131   3   3  -4 40.168  80.336   0.419    3.23    4       30.4        6.7
  132   1   7   1 40.179  80.358   0.419    3.23    4       75.3       41.1
  133   3   3   3 40.184  80.367   0.419    3.23    4       14.3        1.5
  134   7   3   0 40.213  80.426   0.419    3.23    4       17.1        2.1
  135   5   3   2 40.381  80.763   0.421    3.21    4       23.9        4.1
  136   8   0  -2 40.523  81.047   0.422    3.19    2       44.4        7.0
  137   4   6  -2 40.53   81.06    0.422    3.19    4        7.2        0.4
  138   1   3  -4 40.532  81.064   0.422    3.19    4       10.6        0.8
  139   1   1   4 40.609  81.218   0.423    3.18    4        9.9        0.7
  140   2   6   2 41.074  82.149   0.426    3.13    4        0.6        0.0
  141   5   5   1 41.146  82.292   0.427    3.12    4       25.2        4.4
  142   7   1   1 41.201  82.401   0.428    3.12    4       15.2        1.6
  143   1   5   3 41.305  82.61    0.428    3.11    4       30.6        6.5
  144   3   7  -1 41.64   83.279   0.431    3.07    4        2.9        0.1
  145   3   7   0 41.642  83.283   0.431    3.07    4       14.1        1.4
  146   6   0  -4 41.765  83.53    0.432    3.06    2      142.0       69.1
  147   6   0   2 41.792  83.583   0.433    3.06    2        4.3        0.1
  148   8   2  -1 41.857  83.714   0.433    3.05    4       54.4       20.2
  149   4   6   1 41.902  83.804   0.434    3.05    4       15.1        1.5
  150   6   4  -3 42.081  84.162   0.435    3.03    4       40.9       11.4
  151   6   4   1 42.099  84.197   0.435    3.03    4       20.7        2.9
  152   4   2   3 42.191  84.382   0.436    3.02    4        5.9        0.2
  153   8   2  -2 42.304  84.608   0.437    3.01    4       26.3        4.7
  154   8   0   0 42.351  84.702   0.437    3.01    2       89.3       26.8
  155   1   7  -2 42.9    85.8     0.442    2.96    4       42.3       11.9
  156   7   3  -3 42.921  85.842   0.442    2.96    4       24.8        4.1
  157   5   5  -3 42.943  85.887   0.442    2.96    4       32.9        7.2
  158   2   4  -4 43.054  86.109   0.443    2.95    4       19.7        2.6
  159   5   3  -4 43.081  86.162   0.443    2.95    4       24.3        3.9
  160   2   0   4 43.207  86.414   0.444    2.94    2       27.5        2.5
  161   2   6  -3 43.331  86.661   0.445    2.93    4        7.4        0.4
  162   6   2  -4 43.538  87.076   0.447    2.91    4        2.9        0.1
  163   6   2   2 43.564  87.128   0.447    2.91    4       42.5       11.8
  164   8   2   0 44.121  88.243   0.452    2.88    4       16.7        1.8
  165   1   3   4 44.159  88.319   0.452    2.87    4        2.3        0.0
  166   4   4  -4 44.322  88.644   0.454    2.86    4       38.8        9.7
  167   3   7  -2 44.348  88.695   0.454    2.86    4       18.1        2.1
  168   3   7   1 44.354  88.708   0.454    2.86    4       11.0        0.8
  169   0   6   3 44.413  88.827   0.454    2.86    4       31.5        6.4
  170   0   8   0 44.617  89.235   0.456    2.85    2        0.2        0.0
  171   1   7   2 44.707  89.414   0.457    2.84    4        5.0        0.2
  172   7   3   1 44.745  89.49    0.457    2.84    4       13.2        1.1
  173   2   2   4 44.975  89.95    0.459    2.83    4       56.6       20.3


  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   1   1   0   6.987  13.975  6.3318       177.6     11.4     11.6     5.6
    2   2   0   0   9.696  19.392  4.57361       24.0      1.5      1.6     5.6
    3   1   1  -1  10.06   20.119  4.40987       60.4      3.9      3.9     5.6
    4   0   2   0  10.113  20.226  4.38675      152.4      9.8      9.9     5.6
    5   0   2   1  13.49   26.98   3.302         42.1      2.7      2.7     5.6
    6   2   2   0  14.082  28.163  3.1659       181.3     11.7     11.7     5.6
    7   2   2  -1  15.005  30.011  2.9751      1554.5    100.0    100.0     5.6
    8   3   1   0  15.512  31.025  2.88011      890.4     57.3     57.2     5.6
    9   1   3  -1  17.674  35.348  2.53712      419.8     27.0     26.9     5.7
   10   0   0   2  17.888  35.775  2.50782      640.7     41.2     41.0     5.7
   11   2   2   1  18.294  36.589  2.45392      617.2     39.7     39.5     5.7
   12   3   1   1  20.156  40.313  2.23539      152.6      9.8      9.7     5.7
   13   1   1   2  20.695  41.391  2.17964      311.2     20.0     19.8     5.7
   14   3   3  -1  21.402  42.804  2.1109       386.7     24.9     24.6     5.7
   15   4   2  -1  21.672  43.344  2.08581      155.7     10.0      9.9     5.7
   16   4   0  -2  22.367  44.733  2.02422      175.3     11.3     11.1     5.7
   17   0   4   1  22.538  45.076  2.00962      200.2     12.9     12.7     5.7
   18   2   0   2  23.122  46.244  1.96155       98.4      6.3      6.2     5.7
   19   1   3  -2  23.19   46.379  1.95615       56.4      3.6      3.6     5.7
   20   2   4  -1  23.542  47.083  1.92852       50.0      3.2      3.2     5.7
   21   5   1  -1  24.289  48.578  1.87261       21.9      1.4      1.4     5.7
   22   4   2  -2  24.777  49.554  1.83798       19.6      1.3      1.2     5.7
   23   3   3   1  25.134  50.268  1.81354       50.4      3.2      3.2     5.8
   24   5   1   0  25.474  50.948  1.79092       74.4      4.8      4.7     5.8
   25   1   3   2  25.59   51.179  1.78338       30.0      1.9      1.9     5.8
   26   2   4   1  25.917  51.834  1.76237       15.9      1.0      1.0     5.8
   27   4   2   1  26.52   53.041  1.7251        21.1      1.4      1.3     5.8
   28   1   5   0  26.55   53.101  1.72328      192.8     12.4     12.1     5.8
   29   3   1  -3  27.48   54.96   1.66929       98.5      6.3      6.2     5.8
   30   0   4   2  27.811  55.622  1.651         85.4      5.5      5.3     5.8
   31   2   2  -3  28.263  56.526  1.62672      264.0     17.0     16.5     5.8
   32   5   3  -1  28.717  57.434  1.60313      267.0     17.2     16.7     5.8
   33   4   4   0  29.118  58.236  1.58295      105.0      6.8      6.5     5.8
   34   6   0  -2  30.338  60.676  1.52499      155.2     10.0      9.6     5.8
   35   3   5   0  30.43   60.86   1.52084       98.3      6.3      6.1     5.8
   36   6   2  -1  30.817  61.635  1.50357       73.5      4.7      4.6     5.8
   37   1   3  -3  30.99   61.98   1.49601      223.1     14.4     13.8     5.8
   38   4   0   2  31.358  62.716  1.48022      101.2      6.5      6.3     5.8
   39   3   3  -3  31.602  63.204  1.46996       21.4      1.4      1.3     5.9
   40   0   6   0  31.788  63.576  1.46225       96.0      6.2      5.9     5.9
   41   6   2  -2  32.327  64.655  1.44044       27.2      1.7      1.7     5.9
   42   4   2   2  33.313  66.625  1.40253       34.3      2.2      2.1     5.9
   43   3   5  -2  33.437  66.874  1.39792      190.0     12.2     11.7     5.9
   44   5   3   1  33.809  67.618  1.38433      328.3     21.1     20.2     5.9
   45   2   4  -3  34.248  68.496  1.36871       35.8      2.3      2.2     5.9
   46   2   2   3  34.371  68.742  1.36442       87.3      5.6      5.4     5.9
   47   7   1  -2  35.625  71.249  1.32243      128.8      8.3      7.9     5.9
   48   5   3  -3  35.717  71.434  1.31946       67.8      4.4      4.1     5.9
   49   3   1   3  36.551  73.102  1.29341      101.7      6.5      6.2     6.0
   50   7   1   0  36.582  73.163  1.29249       25.9      1.7      1.6     6.0
   51   6   2   1  36.688  73.375  1.28928       67.7      4.4      4.1     6.0
   52   1   1  -4  36.91   73.82   1.28261       18.1      1.2      1.1     6.0
   53   4   0  -4  37.158  74.316  1.27527       29.8      1.9      1.8     6.0
   54   2   6  -2  37.388  74.776  1.26856       34.7      2.2      2.1     6.0
   55   0   6   2  37.574  75.148  1.2632       126.4      8.1      7.7     6.0
   56   0   0   4  37.901  75.803  1.25391       65.0      4.2      3.9     6.0
   57   7   3  -1  38.369  76.739  1.24093       15.6      1.0      0.9     6.0
   58   4   4   2  38.888  77.775  1.22696       21.5      1.4      1.3     6.0
   59   3   5   2  39.121  78.242  1.2208       134.3      8.6      8.1     6.0
   60   1   7  -1  39.261  78.522  1.21716       35.5      2.3      2.1     6.0
   61   1   7   1  40.179  80.358  1.19391       49.2      3.2      2.9     6.0
   62   6   0  -4  41.765  83.53   1.15644       69.2      4.5      4.1     6.1
   63   8   2  -1  41.857  83.714  1.15437       20.2      1.3      1.2     6.1
   64   8   0   0  42.351  84.702  1.1434        26.8      1.7      1.6     6.1
   65   1   7  -2  42.9    85.8    1.13156       16.0      1.0      0.9     6.1
   66   2   2   4  44.975  89.95   1.08982       20.3      1.3      1.2     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)