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       ***
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JADEITE

11, t-diopside, at 0.0001 GPa, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine

NaAlSi(2)O(6)


Monoclinic  C 2/c  Z = 4

C2/c

27 .4 .9

Ref.Str.:

         McCarthy A.C., Downs R.T., Thompson R.M. (2008)

         * Amer. Mineral., 93, 198-209

         R: from Clear Creek, San Benito County, California.

         See U(ij) in the original. N.A.D.

                   Initial data from BDM-file 

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

             a =   9.4242   alpha =   90.0 
             b =   8.5657   beta  =  107.58
             c =   5.2242   gamma =   90.0 

    Unit cell volume (cub. angs.) =   402.03

    Molar volume ( cub.cm/mol.) =    60.54

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

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

   1 0.0     0.3006  0.25     1.3    Na    = 1.00
   2 0.0     0.906   0.25     0.75   Al    = 1.00
   3 0.2906  0.0933  0.2279   0.73   Si    = 1.00
   4 0.1093  0.0759  0.128    0.82   O     = 1.00
   5 0.3611  0.2634  0.2929   0.98   O     = 1.00
   6 0.3537  0.0071  0.0057   0.94   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.3006     0.25  
     2       2     0.0        0.906      0.25  
     3       3     0.2906     0.0933     0.2279
     4       4     0.1093     0.0759     0.128 
     5       5     0.3611     0.2634     0.2929
     6       6     0.3537     0.0071     0.0057
     7       1     0.0        0.6994     0.75  
     8       2     0.0        0.094      0.75  
     9       3     0.7094     0.9067     0.7721
    10       4     0.8907     0.9241     0.872 
    11       5     0.6389     0.7366     0.7071
    12       6     0.6463     0.9929     0.9943
    13       3     0.2906     0.9067     0.7279
    14       4     0.1093     0.9241     0.628 
    15       5     0.3611     0.7366     0.7929
    16       6     0.3537     0.9929     0.5057
    17       3     0.7094     0.0933     0.2721
    18       4     0.8907     0.0759     0.372 
    19       5     0.6389     0.2634     0.2071
    20       6     0.6463     0.0071     0.4943
    21       1     0.5        0.1994     0.75  
    22       2     0.5        0.594      0.75  
    23       3     0.7906     0.4067     0.7279
    24       4     0.6093     0.4241     0.628 
    25       5     0.8611     0.2366     0.7929
    26       6     0.8537     0.4929     0.5057
    27       1     0.5        0.8006     0.25  
    28       2     0.5        0.406      0.25  
    29       3     0.2094     0.5933     0.2721
    30       4     0.3907     0.5759     0.372 
    31       5     0.1389     0.7634     0.2071
    32       6     0.1463     0.5071     0.4943
    33       3     0.7906     0.5933     0.2279
    34       4     0.6093     0.5759     0.128 
    35       5     0.8611     0.7634     0.2929
    36       6     0.8537     0.5071     0.0057
    37       3     0.2094     0.4067     0.7721
    38       4     0.3907     0.4241     0.872 
    39       5     0.1389     0.2366     0.7071
    40       6     0.1463     0.4929     0.9943


X-ray density (g/cm cub.)   =      3.34

MU (1/cm) =     107.54     Mass attenuation coefficient (cm**2/g) =     32.212

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

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

    1    Na                  2.808        8
                                                 2.3597       4
                                                 2.3597       4
                                                 2.4142       5
                                                 2.7406       6
                                                 2.3655       6
                                                 2.3655       6
                                                 2.4142       5
                                                 2.7406       6
    2    Al                  2.316        6
                                                 1.9954       4
                                                 1.9381       4
                                                 1.9381       4
                                                 1.9954       4
                                                 1.8529       5
                                                 1.8529       5
    3    Si                  2.1          4
                                                 1.6359       4
                                                 1.5944       5
                                                 1.6318       6
                                                 1.6368       6
    4    O                   3.264       11
                                                 2.7781       5
                                                 2.6362       6
                                                 2.4616       4
                                                 2.9178       4
                                                 2.9178       4
                                                 2.638        6
                                                 2.7304       4
                                                 2.8209       5
                                                 2.71         5
                                                 3.2581       5
                                                 2.6792       5
    5    O                   3.264       10
                                                 2.7781       4
                                                 2.6481       6
                                                 2.58         6
                                                 2.7864       5
                                                 2.8209       4
                                                 2.71         4
                                                 3.2581       4
                                                 2.6792       4
                                                 3.1516       5
                                                 2.9135       6
    6    O                   3.264        9
                                                 2.6362       4
                                                 2.6481       5
                                                 2.7788       6
                                                 2.638        4
                                                 2.58         5
                                                 2.6149       6
                                                 2.6149       6
                                                 3.1413       6
                                                 2.9135       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  7.137  14.275   0.081  126.6     4       13.3       55.4
    2   2   0   0  9.874  19.747   0.111   65.1     2       14.7       17.3
    3   1   1  -1 10.198  20.397   0.115   60.88    4       30.7      141.8
    4   0   2   0 10.361  20.722   0.117   58.92    2       55.6      225.2
    5   1   1   1 12.571  25.141   0.141   39.35    4       11.4       12.7
    6   0   2   1 13.722  27.444   0.154   32.7     4       42.2      144.2
    7   2   2   0 14.389  28.777   0.161   29.56    4       40.5      120.0
    8   2   2  -1 15.303  30.605   0.171   25.91    4      130.1     1084.6
    9   3   1  -1 15.8    31.6     0.177   24.19    4       70.3      295.8
   10   3   1   0 15.812  31.624   0.177   24.15    4       88.5      468.5
   11   1   3   0 16.444  32.888   0.184   22.19    4        6.7        2.4
   12   2   0  -2 17.761  35.522   0.198   18.76    2       42.9       42.7
   13   1   1  -2 17.962  35.925   0.2     18.3     4       11.6        6.1
   14   0   0   2 18.019  36.038   0.201   18.18    2      138.1      428.8
   15   1   3  -1 18.054  36.107   0.201   18.1     4       65.4      191.6
   16   2   2   1 18.596  37.192   0.207   16.96    4       93.0      363.0
   17   1   3   1 19.558  39.116   0.217   15.17    4       17.0       10.9
   18   4   0   0 20.057  40.113   0.223   14.35    2        6.3        0.7
   19   3   1  -2 20.433  40.865   0.227   13.76    4        1.5        0.1
   20   3   1   1 20.461  40.921   0.227   13.72    4       66.7      151.2
   21   2   2  -2 20.739  41.479   0.23    13.31    4       14.8        7.2
   22   1   1   2 20.89   41.78    0.231   13.1     4       72.8      171.6
   23   0   2   2 20.966  41.932   0.232   12.99    4       55.1       97.7
   24   0   4   0 21.082  42.164   0.233   12.83    2        3.9        0.2
   25   3   3  -1 21.876  43.752   0.242   11.81    4       68.0      135.1
   26   3   3   0 21.885  43.77    0.242   11.8     4       48.2       67.9
   27   4   2  -1 22.125  44.249   0.244   11.52    4       47.6       64.6
   28   4   0  -2 22.724  45.449   0.251   10.84    2       72.0       69.5
   29   4   2   0 22.783  45.567   0.251   10.78    4       13.5        4.8
   30   0   4   1 23.051  46.102   0.254   10.5     4       89.3      207.0
   31   2   0   2 23.353  46.706   0.257   10.19    2       49.0       30.3
   32   2   4   0 23.484  46.967   0.259   10.06    4        9.5        2.3
   33   1   3  -2 23.562  47.125   0.259    9.99    4       37.6       35.0
   34   2   4  -1 24.097  48.194   0.265    9.49    4       51.8       62.9
   35   5   1  -1 24.784  49.569   0.272    8.9     4       32.2       22.8
   36   4   2  -2 25.221  50.442   0.277    8.56    4       37.1       29.1
   37   3   3  -2 25.59   51.181   0.28     8.28    4       22.3       10.2
   38   3   3   1 25.614  51.228   0.281    8.26    4       19.5        7.8
   39   2   2   2 25.804  51.607   0.283    8.12    4       20.3        8.3
   40   1   3   2 25.976  51.952   0.284    8.0     4       31.4       19.5
   41   5   1   0 25.978  51.955   0.284    8.0     4       59.3       69.7
   42   2   4   1 26.474  52.948   0.289    7.66    4       19.9        7.5
   43   4   2   1 26.987  53.974   0.295    7.33    4        9.4        1.6
   44   1   1  -3 27.042  54.085   0.295    7.3     4       24.7       11.0
   45   5   1  -2 27.095  54.19    0.296    7.27    4       29.9       16.0
   46   1   5   0 27.241  54.482   0.297    7.18    4       66.9       79.5
   47   3   1  -3 27.796  55.591   0.303    6.86    4       63.5       68.4
   48   3   1   2 27.833  55.666   0.303    6.84    4       37.1       23.2
   49   2   4  -2 28.14   56.281   0.306    6.67    4       18.1        5.4
   50   0   4   2 28.322  56.643   0.308    6.57    4       61.8       62.0
   51   1   5  -1 28.346  56.692   0.308    6.56    4       25.1       10.3
   52   2   2  -3 28.589  57.179   0.311    6.43    4       95.5      145.1
   53   4   4  -1 29.259  58.518   0.317    6.11    4       16.1        3.9
   54   5   3  -1 29.363  58.725   0.318    6.06    4      114.4      196.4
   55   1   5   1 29.431  58.862   0.319    6.03    4        4.1        0.3
   56   4   4   0 29.801  59.603   0.323    5.86    4       75.8       83.4
   57   0   2   3 29.844  59.688   0.323    5.84    4        8.0        0.9
   58   1   1   3 30.314  60.628   0.328    5.64    4       17.3        4.2
   59   5   1   1 30.384  60.768   0.328    5.61    4       21.3        6.3
   60   5   3   0 30.432  60.863   0.329    5.59    4       25.6        9.1
   61   6   0  -2 30.931  61.863   0.334    5.39    2       89.9       53.9
   62   6   0   0 30.959  61.918   0.334    5.38    2       66.1       29.1
   63   3   5  -1 31.191  62.383   0.336    5.29    4        7.8        0.8
   64   3   5   0 31.198  62.397   0.336    5.29    4       66.7       58.3
   65   4   2  -3 31.251  62.502   0.337    5.27    4       21.7        6.2
   66   1   3  -3 31.397  62.793   0.338    5.22    4      102.8      136.5
   67   5   3  -2 31.445  62.889   0.339    5.2     4       22.2        6.3
   68   6   2  -1 31.49   62.979   0.339    5.19    4       34.6       15.4
   69   4   0   2 31.781  63.561   0.342    5.08    2      100.5       63.5
   70   4   4  -2 31.859  63.719   0.343    5.05    4       15.2        2.9
   71   3   3  -3 32.085  64.17    0.345    4.98    4       18.2        4.1
   72   3   3   2 32.119  64.238   0.345    4.97    4        9.6        1.1
   73   2   4   2 32.362  64.725   0.347    4.89    4       31.5       12.0
   74   5   1  -3 32.394  64.788   0.348    4.88    4       29.2       10.3
   75   1   5  -2 32.531  65.063   0.349    4.83    4        6.9        0.6
   76   0   6   0 32.653  65.307   0.35     4.79    2       94.5       53.0
   77   6   2  -2 32.995  65.99    0.353    4.69    4       30.0       10.4
   78   6   2   0 33.022  66.044   0.354    4.68    4       10.1        1.2
   79   4   4   1 33.396  66.792   0.357    4.57    4       11.7        1.6
   80   4   2   2 33.816  67.632   0.361    4.45    4       59.7       39.3
   81   0   6   1 34.145  68.29    0.364    4.36    4       35.6       13.7
   82   3   5  -2 34.201  68.402   0.365    4.35    4      110.6      131.6
   83   3   5   1 34.221  68.442   0.365    4.34    4       23.4        5.9
   84   1   3   3 34.416  68.833   0.367    4.29    4        9.3        0.9
   85   5   3   1 34.482  68.964   0.367    4.27    4      125.5      166.7
   86   2   6   0 34.482  68.964   0.367    4.27    4       21.1        4.7
   87   1   5   2 34.525  69.05    0.368    4.26    4       34.8       12.8
   88   2   2   3 34.763  69.525   0.37     4.2     4       76.5       60.8
   89   2   4  -3 34.819  69.639   0.371    4.19    4       53.0       29.1
   90   2   6  -1 34.966  69.931   0.372    4.15    4       15.0        2.3
   91   7   1  -1 35.435  70.869   0.376    4.04    4       18.3        3.4
   92   0   4   3 35.951  71.903   0.381    3.93    4       26.6        6.9
   93   2   0  -4 36.155  72.311   0.383    3.89    2       17.7        1.5
   94   5   3  -3 36.374  72.747   0.385    3.84    4       63.8       38.7
   95   7   1  -2 36.381  72.763   0.385    3.84    4       98.8       92.7
   96   2   6   1 36.898  73.795   0.39     3.74    4        9.1        0.8
   97   3   1  -4 36.922  73.845   0.39     3.73    4       86.4       69.0
   98   3   1   3 36.967  73.934   0.39     3.73    4       28.5        7.5
   99   1   1  -4 37.236  74.472   0.393    3.68    4       44.6       18.1
  100   4   4  -3 37.238  74.476   0.393    3.68    4       11.5        1.2
  101   5   1   2 37.325  74.65    0.394    3.66    4       34.3       10.7
  102   6   2  -3 37.352  74.705   0.394    3.66    4        0.6        0.0
  103   7   1   0 37.363  74.726   0.394    3.65    4       41.1       15.3
  104   6   2   1 37.403  74.806   0.394    3.65    4       60.0       32.5
  105   5   5  -1 37.454  74.908   0.395    3.64    4       17.1        2.6
  106   6   4  -1 37.458  74.916   0.395    3.64    4       10.0        0.9
  107   4   0  -4 37.596  75.192   0.396    3.61    2       42.8        8.2
  108   2   2  -4 38.082  76.163   0.4      3.53    4        7.3        0.5
  109   0   0   4 38.219  76.438   0.402    3.51    2       97.1       40.9
  110   2   6  -2 38.303  76.606   0.402    3.49    4       56.4       27.5
  111   5   5   0 38.407  76.814   0.403    3.48    4       21.5        4.0
  112   0   6   2 38.458  76.916   0.404    3.47    4      100.1       86.1
  113   6   4  -2 38.856  77.713   0.407    3.41    4       25.1        5.3
  114   6   4   0 38.881  77.763   0.407    3.41    4       17.3        2.5
  115   4   6  -1 39.268  78.536   0.411    3.35    4       15.0        1.9
  116   1   5  -3 39.277  78.555   0.411    3.35    4       19.8        3.2
  117   7   3  -1 39.28   78.56    0.411    3.35    4       48.5       19.5
  118   5   5  -2 39.321  78.642   0.411    3.34    4        6.5        0.3
  119   1   7   0 39.442  78.884   0.412    3.33    4       26.3        5.7
  120   4   2  -4 39.498  78.995   0.413    3.32    4        7.2        0.4
  121   4   4   2 39.627  79.253   0.414    3.3     4       41.8       14.3
  122   4   6   0 39.742  79.483   0.415    3.29    4       23.6        4.5
  123   3   5  -3 39.905  79.809   0.416    3.27    4       18.8        2.9
  124   3   5   2 39.936  79.871   0.417    3.26    4       98.3       78.0
  125   5   1  -4 40.072  80.144   0.418    3.25    4        8.8        0.6
  126   0   2   4 40.112  80.223   0.418    3.24    4       10.9        0.9
  127   7   1  -3 40.128  80.256   0.418    3.24    4       16.6        2.2
  128   7   3  -2 40.195  80.39    0.419    3.23    4       18.0        2.6
  129   1   7  -1 40.368  80.736   0.42     3.21    4       47.7       18.0
  130   2   4   3 40.521  81.042   0.422    3.19    4       18.2        2.6
  131   3   3  -4 40.72   81.439   0.423    3.17    4       23.7        4.4
  132   3   3   3 40.763  81.526   0.424    3.16    4        2.3        0.0
  133   1   1   4 40.989  81.978   0.426    3.14    4        2.0        0.0
  134   1   3  -4 41.025  82.049   0.426    3.14    4        6.0        0.3
  135   5   3   2 41.111  82.222   0.427    3.13    4       16.1        2.0
  136   7   3   0 41.148  82.296   0.427    3.12    4       23.6        4.3
  137   1   7   1 41.296  82.592   0.428    3.11    4       48.1       17.8
  138   8   0  -2 41.438  82.876   0.43     3.09    2       18.0        1.2
  139   4   6  -2 41.574  83.148   0.431    3.08    4        4.8        0.2
  140   2   6   2 42.03   84.059   0.435    3.04    4        8.8        0.6
  141   7   1   1 42.031  84.062   0.435    3.04    4        7.9        0.5
  142   1   5   3 42.064  84.128   0.435    3.03    4       23.4        4.1
  143   5   5   1 42.125  84.251   0.435    3.03    4       19.9        3.0
  144   6   0  -4 42.427  84.854   0.438    3.0     2      108.2       43.5
  145   6   0   2 42.501  85.002   0.439    2.99    2        5.3        0.1
  146   4   2   3 42.785  85.569   0.441    2.97    4       22.7        3.8
  147   3   7  -1 42.838  85.676   0.441    2.97    4       16.2        1.9
  148   3   7   0 42.844  85.688   0.441    2.97    4       14.2        1.5
  149   8   2  -1 42.858  85.716   0.442    2.97    4       41.2       12.5
  150   4   6   1 42.976  85.951   0.442    2.96    4        8.5        0.5
  151   6   4  -3 43.001  86.003   0.443    2.95    4       37.2       10.1
  152   6   4   1 43.05   86.101   0.443    2.95    4       20.3        3.0
  153   8   2  -2 43.3    86.599   0.445    2.93    4       22.2        3.6
  154   8   0   0 43.307  86.613   0.445    2.93    2       51.2        9.5
  155   2   0   4 43.637  87.275   0.448    2.91    2        1.1        0.0
  156   2   4  -4 43.708  87.416   0.449    2.9     4       16.2        1.9
  157   5   3  -4 43.803  87.605   0.449    2.9     4       15.9        1.8
  158   7   3  -3 43.858  87.716   0.45     2.89    4       34.1        8.3
  159   5   5  -3 43.916  87.833   0.45     2.89    4       14.8        1.6
  160   1   7  -2 44.041  88.082   0.451    2.88    4       32.3        7.5
  161   6   2  -4 44.284  88.567   0.453    2.87    4        8.8        0.6
  162   2   6  -3 44.299  88.598   0.453    2.87    4        3.3        0.1
  163   6   2   2 44.357  88.714   0.454    2.86    4       29.8        6.3
  164   1   3   4 44.709  89.418   0.457    2.84    4       13.1        1.2


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

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

    1   1   1   0   7.137  14.275  6.19952       55.4      5.1      5.2     5.6
    2   2   0   0   9.874  19.747  4.49208       17.3      1.6      1.6     5.6
    3   1   1  -1  10.198  20.397  4.35042      141.8     13.1     13.2     5.6
    4   0   2   0  10.361  20.722  4.28285      225.2     20.8     20.9     5.6
    5   1   1   1  12.571  25.141  3.53917       12.7      1.2      1.2     5.6
    6   0   2   1  13.722  27.444  3.24725      144.2     13.3     13.3     5.6
    7   2   2   0  14.389  28.777  3.09976      120.0     11.1     11.1     5.6
    8   2   2  -1  15.303  30.605  2.91863     1084.6    100.0    100.0     5.6
    9   3   1   0  15.812  31.624  2.82693      764.3     70.5     70.4     5.6
   10   2   0  -2  17.761  35.522  2.52514       42.7      3.9      3.9     5.7
   11   0   0   2  18.019  36.038  2.49013      428.8     39.5     39.4     5.7
   12   1   3  -1  18.054  36.107  2.48551      191.6     17.7     17.6     5.7
   13   2   2   1  18.596  37.192  2.4155       363.0     33.5     33.3     5.7
   14   1   3   1  19.558  39.116  2.30101       10.9      1.0      1.0     5.7
   15   3   1   1  20.461  40.921  2.20354      151.2     13.9     13.8     5.7
   16   1   1   2  20.89   41.78   2.16024      171.6     15.8     15.7     5.7
   17   0   2   2  20.966  41.932  2.15271       97.7      9.0      8.9     5.7
   18   3   3  -1  21.876  43.752  2.0673       203.1     18.7     18.5     5.7
   19   4   2  -1  22.125  44.249  2.04523       64.6      6.0      5.9     5.7
   20   4   0  -2  22.724  45.449  1.99401       69.5      6.4      6.3     5.7
   21   0   4   1  23.051  46.102  1.96727      207.0     19.1     18.8     5.7
   22   2   0   2  23.353  46.706  1.94321       30.3      2.8      2.8     5.7
   23   1   3  -2  23.562  47.125  1.92691       35.0      3.2      3.2     5.7
   24   2   4  -1  24.097  48.194  1.88664       62.9      5.8      5.7     5.7
   25   5   1  -1  24.784  49.569  1.83747       22.8      2.1      2.1     5.7
   26   4   2  -2  25.221  50.442  1.80769       29.1      2.7      2.6     5.8
   27   3   3  -2  25.59   51.181  1.78332       18.0      1.7      1.6     5.8
   28   5   1   0  25.978  51.955  1.75856       89.2      8.2      8.0     5.8
   29   1   1  -3  27.042  54.085  1.69424       11.0      1.0      1.0     5.8
   30   5   1  -2  27.095  54.19   1.69118       16.0      1.5      1.4     5.8
   31   1   5   0  27.241  54.482  1.68282       79.5      7.3      7.1     5.8
   32   3   1  -3  27.796  55.591  1.65183       68.4      6.3      6.1     5.8
   33   3   1   2  27.833  55.666  1.6498        23.2      2.1      2.1     5.8
   34   0   4   2  28.322  56.643  1.62363       72.3      6.7      6.5     5.8
   35   2   2  -3  28.589  57.179  1.60969      145.1     13.4     13.0     5.8
   36   5   3  -1  29.363  58.725  1.57093      196.4     18.1     17.5     5.8
   37   4   4   0  29.801  59.603  1.54988       83.4      7.7      7.4     5.8
   38   6   0  -2  30.931  61.863  1.49857       83.0      7.7      7.4     5.8
   39   3   5   0  31.198  62.397  1.48702       58.3      5.4      5.2     5.8
   40   1   3  -3  31.397  62.793  1.47858      136.5     12.6     12.1     5.9
   41   6   2  -1  31.49   62.979  1.47466       15.4      1.4      1.4     5.9
   42   4   0   2  31.781  63.561  1.46255       63.5      5.9      5.6     5.9
   43   2   4   2  32.362  64.725  1.43904       12.0      1.1      1.1     5.9
   44   0   6   0  32.653  65.307  1.42762       53.0      4.9      4.7     5.9
   45   6   2  -2  32.995  65.99   1.41448       11.6      1.1      1.0     5.9
   46   4   2   2  33.816  67.632  1.38408       39.3      3.6      3.5     5.9
   47   0   6   1  34.145  68.29   1.37235       13.7      1.3      1.2     5.9
   48   3   5  -2  34.201  68.402  1.37036      137.5     12.7     12.1     5.9
   49   5   3   1  34.482  68.964  1.36056      171.3     15.8     15.1     5.9
   50   1   5   2  34.525  69.05   1.35908       12.8      1.2      1.1     5.9
   51   2   2   3  34.763  69.525  1.35095       60.8      5.6      5.3     5.9
   52   2   4  -3  34.819  69.639  1.34903       29.1      2.7      2.6     5.9
   53   7   1  -2  36.381  72.763  1.29861      131.4     12.1     11.5     6.0
   54   3   1  -4  36.922  73.845  1.28224       69.0      6.4      6.0     6.0
   55   1   1  -4  37.236  74.472  1.27298       19.3      1.8      1.7     6.0
   56   7   1   0  37.363  74.726  1.26928       15.3      1.4      1.3     6.0
   57   6   2   1  37.403  74.806  1.26812       32.5      3.0      2.8     6.0
   58   0   0   4  38.219  76.438  1.24507       40.9      3.8      3.5     6.0
   59   2   6  -2  38.303  76.606  1.24275       27.5      2.5      2.4     6.0
   60   0   6   2  38.458  76.916  1.23851       86.1      7.9      7.5     6.0
   61   7   3  -1  39.28   78.56   1.21666       24.6      2.3      2.1     6.0
   62   4   4   2  39.627  79.253  1.20775       14.3      1.3      1.2     6.0
   63   3   5   2  39.936  79.871  1.19995       78.0      7.2      6.7     6.0
   64   1   7  -1  40.368  80.736  1.18926       18.0      1.7      1.5     6.1
   65   1   7   1  41.296  82.592  1.16718       17.8      1.6      1.5     6.1
   66   6   0  -4  42.427  84.854  1.14175       43.5      4.0      3.7     6.1
   67   8   2  -1  42.858  85.716  1.13246       15.9      1.5      1.3     6.1
   68   8   0   0  43.307  86.613  1.12302       13.1      1.2      1.1     6.1

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)