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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CLINOENSTATITE

1, t-diopside, at 7.93 GPa, f-pyroxenes, sf-Mg-Fe-pyroxenes, s-clinoenstatite

MgSiO(3)


Monoclinic  C 2/c  Z = 8

R =0.026          NR =136

8 .4 .1993

Ref.Str.:

         Angel R.J., Chopelas A., Ross N.L. (1992)

         * Nature, 358, 322- 324

Reserv:

         D.T.N.

                   Initial data from BDM-file 

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

             a =   9.201    alpha =   90.0 
             b =   8.621    beta  =  101.5 
             c =   4.908    gamma =   90.0 

    Unit cell volume (cub. angs.) =   381.5 

    Molar volume ( cub.cm/mol.) =    28.72

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

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

   1 0.0     0.9057  0.25     0.34   Mg    = 1.00
   2 0.0     0.2742  0.25     0.57   Mg    = 1.00
   3 0.2988  0.0915  0.2112   0.29   Si    = 1.00
   4 0.1215  0.0914  0.139    0.4    O     = 1.00
   5 0.38    0.2376  0.367    0.4    O     = 1.00
   6 0.357   0.061   0.915    0.3    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.9057     0.25  
     2       2     0.0        0.2742     0.25  
     3       3     0.2988     0.0915     0.2112
     4       4     0.1215     0.0914     0.139 
     5       5     0.38       0.2376     0.367 
     6       6     0.357      0.061      0.915 
     7       1     0.0        0.0943     0.75  
     8       2     0.0        0.7258     0.75  
     9       3     0.7012     0.9085     0.7888
    10       4     0.8785     0.9086     0.861 
    11       5     0.62       0.7624     0.633 
    12       6     0.643      0.939      0.085 
    13       3     0.2988     0.9085     0.7112
    14       4     0.1215     0.9086     0.639 
    15       5     0.38       0.7624     0.867 
    16       6     0.357      0.939      0.415 
    17       3     0.7012     0.0915     0.2888
    18       4     0.8785     0.0914     0.361 
    19       5     0.62       0.2376     0.133 
    20       6     0.643      0.061      0.585 
    21       1     0.5        0.5943     0.75  
    22       2     0.5        0.2258     0.75  
    23       3     0.7988     0.4085     0.7112
    24       4     0.6215     0.4086     0.639 
    25       5     0.88       0.2624     0.867 
    26       6     0.857      0.439      0.415 
    27       1     0.5        0.4057     0.25  
    28       2     0.5        0.7742     0.25  
    29       3     0.2012     0.5915     0.2888
    30       4     0.3785     0.5914     0.361 
    31       5     0.12       0.7376     0.133 
    32       6     0.143      0.561      0.585 
    33       3     0.7988     0.5915     0.2112
    34       4     0.6215     0.5914     0.139 
    35       5     0.88       0.7376     0.367 
    36       6     0.857      0.561      0.915 
    37       3     0.2012     0.4085     0.7888
    38       4     0.3785     0.4086     0.861 
    39       5     0.12       0.2624     0.633 
    40       6     0.143      0.439      0.085 


X-ray density (g/cm cub.)   =      3.49

MU (1/cm) =     111.12     Mass attenuation coefficient (cm**2/g) =     31.798

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

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

    1    Mg                  2.52         6
                                                 2.0862       4
                                                 2.0111       4
                                                 2.0111       4
                                                 2.0862       4
                                                 1.9753       5
                                                 1.9753       5
    2    Mg                  2.52         6
                                                 2.0671       4
                                                 2.0671       4
                                                 1.9838       5
                                                 2.1978       6
                                                 1.9838       5
                                                 2.1978       6
    3    Si                  2.1          4
                                                 1.5989       4
                                                 1.5816       5
                                                 1.6672       6
                                                 1.674        6
    4    O                   3.264       12
                                                 2.727        5
                                                 2.631        6
                                                 2.8509       4
                                                 2.9164       4
                                                 2.9164       4
                                                 2.6619       6
                                                 2.6754       4
                                                 2.7767       5
                                                 3.0503       5
                                                 2.8399       5
                                                 2.8857       5
                                                 3.0183       6
    5    O                   3.264       12
                                                 2.727        4
                                                 3.1342       6
                                                 2.664        6
                                                 2.5975       6
                                                 2.6845       5
                                                 2.8786       6
                                                 2.7767       4
                                                 3.0503       4
                                                 2.8399       4
                                                 2.8857       4
                                                 2.9527       5
                                                 2.9124       6
    6    O                   3.264       11
                                                 2.631        4
                                                 2.664        5
                                                 3.1342       5
                                                 2.8021       6
                                                 2.6619       4
                                                 2.5975       5
                                                 2.6699       6
                                                 2.6699       6
                                                 2.8786       5
                                                 3.0183       4
                                                 2.9124       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  7.101  14.202   0.08   127.92    4        2.1        1.6
    2   2   0   0  9.838  19.676   0.111   65.59    2        2.5        0.6
    3   0   2   0 10.294  20.588   0.116   59.72    2       23.3       44.6
    4   1   1  -1 10.857  21.713   0.122   53.47    4       18.0       47.4
    5   1   1   1 12.438  24.876   0.14    40.24    4        9.1        9.2
    6   0   2   1 13.885  27.769   0.156   31.89    4       53.6      251.4
    7   2   2   0 14.314  28.629   0.16    29.89    4       60.5      300.2
    8   3   1   0 15.749  31.498   0.176   24.36    4       96.1      618.1
    9   2   2  -1 15.988  31.976   0.179   23.58    4       93.1      561.1
   10   1   3   0 16.34   32.68    0.183   22.49    4        2.9        0.5
   11   3   1  -1 16.739  33.479   0.187   21.35    4       61.9      224.6
   12   2   2   1 18.213  36.426   0.203   17.75    4       99.4      482.2
   13   1   3  -1 18.372  36.744   0.205   17.42    4      111.5      594.9
   14   0   0   2 18.682  37.364   0.208   16.79    2      128.3      379.6
   15   1   1  -2 19.091  38.182   0.212   16.0     4        1.0        0.0
   16   2   0  -2 19.367  38.735   0.215   15.5     2       81.7      142.3
   17   1   3   1 19.393  38.786   0.216   15.46    4       53.2      120.1
   18   3   1   1 19.885  39.77    0.221   14.62    4       36.2       52.7
   19   4   0   0 19.982  39.964   0.222   14.46    2       27.6       15.1
   20   0   4   0 20.94   41.881   0.232   13.03    2       33.0       19.5
   21   1   1   2 21.032  42.063   0.233   12.9     4       44.2       69.3
   22   0   2   2 21.518  43.036   0.238   12.26    4        7.1        1.7
   23   3   3   0 21.769  43.537   0.241   11.94    4       11.3        4.2
   24   2   2  -2 22.13   44.26    0.245   11.51    4       30.5       29.4
   25   3   1  -2 22.263  44.527   0.246   11.35    4       54.8       93.6
   26   3   3  -1 22.53   45.061   0.249   11.05    4       98.1      292.5
   27   4   2   0 22.683  45.366   0.25    10.89    4       11.4        3.9
   28   4   2  -1 22.99   45.979   0.254   10.56    4       63.4      116.7
   29   0   4   1 23.057  46.113   0.254   10.49    4       41.0       48.4
   30   2   0   2 23.076  46.151   0.254   10.47    2      103.7      154.6
   31   2   4   0 23.337  46.674   0.257   10.21    4       42.3       50.2
   32   1   3  -2 24.414  48.828   0.268    9.21    4       27.2       18.7
   33   2   4  -1 24.477  48.954   0.269    9.16    4       13.4        4.5
   34   4   0  -2 24.785  49.569   0.272    8.9     2       63.8       49.7
   35   3   3   1 25.071  50.142   0.275    8.67    4       17.2        7.0
   36   2   2   2 25.516  51.032   0.28     8.33    4       40.9       38.3
   37   5   1  -1 25.756  51.511   0.282    8.16    4       10.9        2.7
   38   5   1   0 25.875  51.749   0.283    8.07    4       49.3       53.9
   39   1   3   2 26.036  52.072   0.285    7.96    4        1.5        0.0
   40   2   4   1 26.096  52.192   0.286    7.92    4       66.2       95.3
   41   4   2   1 26.291  52.582   0.288    7.78    4        8.2        1.5
   42   1   5   0 27.055  54.109   0.295    7.29    4       54.9       60.3
   43   3   3  -2 27.092  54.184   0.296    7.27    4        6.1        0.7
   44   4   2  -2 27.11   54.221   0.296    7.26    4        2.4        0.1
   45   3   1   2 27.205  54.41    0.297    7.2     4       34.3       23.3
   46   1   5  -1 28.459  56.917   0.309    6.5     4        5.5        0.5
   47   1   1  -3 28.643  57.285   0.311    6.41    4       12.0        2.6
   48   0   4   2 28.681  57.362   0.312    6.39    4       37.0       24.0
   49   2   4  -2 29.18   58.36    0.316    6.14    4       12.3        2.5
   50   1   5   1 29.199  58.397   0.317    6.14    4       22.7        8.7
   51   5   1  -2 29.233  58.466   0.317    6.12    4       45.4       34.7
   52   5   1   1 29.56   59.12    0.32     5.97    4       19.3        6.1
   53   4   4   0 29.635  59.271   0.321    5.93    4       21.4        7.5
   54   4   4  -1 29.89   59.78    0.323    5.82    4        7.4        0.9
   55   5   3  -1 30.177  60.355   0.326    5.7     4      105.7      174.9
   56   5   3   0 30.285  60.569   0.327    5.65    4       16.7        4.3
   57   3   1  -3 30.358  60.716   0.328    5.62    4       57.5       51.0
   58   2   2  -3 30.608  61.217   0.331    5.52    4       78.0       92.2
   59   1   1   3 30.821  61.642   0.333    5.44    4       19.3        5.5
   60   6   0   0 30.837  61.673   0.333    5.43    2       80.7       48.6
   61   0   2   3 30.839  61.679   0.333    5.43    4       13.4        2.7
   62   4   0   2 30.855  61.709   0.333    5.42    2      101.1       76.2
   63   3   5   0 31.0    62.001   0.334    5.37    4       78.0       89.7
   64   3   3   2 31.492  62.983   0.339    5.18    4        5.4        0.4
   65   3   5  -1 31.6    63.199   0.34     5.15    4       25.7        9.3
   66   2   4   2 32.034  64.069   0.344    4.99    4       52.2       37.4
   67   0   6   0 32.418  64.836   0.348    4.87    2      167.9      188.6
   68   6   2  -1 32.431  64.862   0.348    4.86    4        8.6        1.0
   69   4   4   1 32.708  65.416   0.351    4.77    4       35.5       16.5
   70   1   3  -3 32.812  65.624   0.352    4.74    4      168.8      371.5
   71   6   2   0 32.878  65.755   0.352    4.72    4        7.7        0.8
   72   4   2   2 32.895  65.79    0.353    4.72    4        3.1        0.1
   73   1   5  -2 33.122  66.243   0.355    4.65    4        9.4        1.1
   74   6   0  -2 33.204  66.407   0.355    4.62    2      155.0      152.6
   75   5   3  -2 33.358  66.717   0.357    4.58    4        5.0        0.3
   76   4   4  -2 33.427  66.855   0.358    4.56    4        7.7        0.7
   77   5   3   1 33.662  67.325   0.36     4.49    4      180.2      400.8
   78   3   5   1 33.665  67.33    0.36     4.49    4       20.4        5.1
   79   0   6   1 34.022  68.044   0.363    4.39    4       34.5       14.4
   80   4   2  -3 34.087  68.173   0.364    4.38    4       57.2       39.3
   81   2   6   0 34.24   68.481   0.365    4.33    4        9.0        1.0
   82   3   3  -3 34.406  68.813   0.367    4.29    4       17.9        3.8
   83   1   5   2 34.474  68.948   0.367    4.27    4       76.9       69.5
   84   2   2   3 34.739  69.479   0.37     4.21    4       67.5       52.7
   85   1   3   3 34.84   69.681   0.371    4.18    4       28.3        9.2
   86   2   6  -1 35.143  70.285   0.374    4.11    4       18.0        3.7
   87   6   2  -2 35.172  70.345   0.374    4.1     4        4.3        0.2
   88   3   5  -2 35.374  70.748   0.376    4.06    4       69.5       53.9
   89   5   1  -3 35.637  71.273   0.378    4.0     4       23.2        5.9
   90   5   1   2 36.128  72.255   0.383    3.89    4       22.3        5.3
   91   6   2   1 36.455  72.911   0.386    3.83    4       42.1       18.7
   92   7   1  -1 36.456  72.912   0.386    3.83    4       25.7        6.9
   93   2   6   1 36.461  72.921   0.386    3.82    4        2.8        0.1
   94   3   1   3 36.489  72.978   0.386    3.82    4       13.0        1.8
   95   2   4  -3 36.574  73.148   0.387    3.8     4       27.8        8.0
   96   0   4   3 36.786  73.572   0.389    3.76    4       48.2       24.0
   97   7   1   0 37.205  74.409   0.392    3.68    4       45.9       21.3
   98   5   5  -1 38.082  76.163   0.4      3.53    4       17.0        2.8
   99   5   5   0 38.178  76.355   0.401    3.51    4       37.7       13.7
  100   6   4  -1 38.257  76.514   0.402    3.5     4        0.1        0.0
  101   0   6   2 38.646  77.291   0.405    3.44    4       81.9       63.5
  102   6   4   0 38.674  77.348   0.406    3.44    4        9.8        0.9
  103   4   4   2 38.69   77.38    0.406    3.44    4       24.2        5.5
  104   7   1  -2 38.753  77.507   0.406    3.43    4       65.1       39.8
  105   2   0  -4 38.995  77.99    0.408    3.39    2       54.4       13.8
  106   2   6  -2 39.078  78.156   0.409    3.38    4       40.4       15.1
  107   1   7   0 39.143  78.285   0.41     3.37    4       28.8        7.7
  108   3   5   2 39.267  78.534   0.411    3.35    4       74.5       51.2
  109   5   3  -3 39.427  78.853   0.412    3.33    4       39.8       14.5
  110   1   1  -4 39.458  78.916   0.413    3.33    4       51.3       24.0
  111   4   6   0 39.476  78.951   0.413    3.32    4        0.7        0.0
  112   4   6  -1 39.699  79.398   0.415    3.29    4       11.4        1.2
  113   4   4  -3 39.809  79.619   0.416    3.28    4       35.8       11.6
  114   0   0   4 39.839  79.679   0.416    3.28    2       23.0        2.4
  115   5   3   2 39.901  79.802   0.416    3.27    4       18.4        3.0
  116   7   3  -1 40.219  80.438   0.419    3.23    4       46.0       18.8
  117   3   3   3 40.251  80.502   0.419    3.22    4       28.1        7.0
  118   3   1  -4 40.316  80.632   0.42     3.22    4       48.2       20.6
  119   1   7  -1 40.32   80.639   0.42     3.22    4       27.3        6.6
  120   2   4   3 40.427  80.853   0.421    3.2     4       41.4       15.1
  121   1   5  -3 40.476  80.952   0.421    3.2     4        0.1        0.0
  122   6   2  -3 40.822  81.644   0.424    3.16    4       44.5       17.2
  123   6   4  -2 40.838  81.676   0.424    3.16    4       17.2        2.6
  124   2   2  -4 40.854  81.709   0.425    3.15    4        4.9        0.2
  125   7   1   1 40.945  81.889   0.425    3.14    4       44.0       16.8
  126   7   3   0 40.946  81.892   0.425    3.14    4       10.2        0.9
  127   1   7   1 40.952  81.904   0.425    3.14    4       22.6        4.4
  128   5   5  -2 40.982  81.963   0.426    3.14    4        3.3        0.1
  129   6   0   2 41.024  82.048   0.426    3.14    2       30.8        4.1
  130   5   5   1 41.264  82.528   0.428    3.11    4        7.6        0.5
  131   4   0  -4 41.548  83.096   0.431    3.08    2       53.2       12.0
  132   2   6   2 41.613  83.226   0.431    3.07    4       34.5       10.0
  133   0   2   4 41.689  83.379   0.432    3.07    4        4.3        0.2
  134   4   2   3 41.845  83.689   0.433    3.05    4       16.4        2.3
  135   3   5  -3 41.959  83.918   0.434    3.04    4       46.2       17.9
  136   1   1   4 41.988  83.975   0.434    3.04    4       56.1       26.3
  137   6   4   1 42.065  84.131   0.435    3.03    4        1.3        0.0
  138   4   6   1 42.225  84.451   0.436    3.02    4        5.6        0.3
  139   1   5   3 42.367  84.734   0.437    3.01    4        4.6        0.2
  140   7   3  -2 42.459  84.918   0.438    3.0     4        6.4        0.3
  141   3   7   0 42.526  85.051   0.439    2.99    4       35.5       10.3
  142   6   2   2 42.864  85.728   0.442    2.96    4       19.5        3.1
  143   4   6  -2 42.886  85.772   0.442    2.96    4       27.8        6.3
  144   3   7  -1 43.059  86.118   0.443    2.95    4       38.7       12.2
  145   8   0   0 43.114  86.229   0.444    2.95    2       53.7       11.7
  146   1   3  -4 43.15   86.301   0.444    2.94    4        8.6        0.6
  147   4   2  -4 43.385  86.771   0.446    2.93    4       34.1        9.3
  148   8   2  -1 43.914  87.828   0.45     2.89    4       46.1       16.9
  149   7   1  -3 43.963  87.926   0.451    2.89    4        5.4        0.2
  150   8   0  -2 43.993  87.986   0.451    2.88    2       15.8        1.0
  151   3   3  -4 43.996  87.992   0.451    2.88    4        8.9        0.6
  152   2   0   4 44.04   88.081   0.451    2.88    2       12.7        0.6
  153   1   7  -2 44.437  88.874   0.454    2.86    4       13.2        1.4
  154   5   1  -4 44.527  89.054   0.455    2.85    4       15.8        2.0
  155   7   3   1 44.617  89.235   0.456    2.85    4       14.6        1.7
  156   3   7   1 44.936  89.872   0.458    2.83    4       16.8        2.2
  157   8   2   0 44.945  89.891   0.459    2.83    4       29.6        6.8


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

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

    1   0   2   0  10.294  20.588  4.3105        44.6      7.2      7.3     5.6
    2   1   1  -1  10.857  21.713  4.08954       47.4      7.7      7.7     5.6
    3   1   1   1  12.438  24.876  3.57637        9.2      1.5      1.5     5.6
    4   0   2   1  13.885  27.769  3.20994      251.4     40.7     40.8     5.6
    5   2   2   0  14.314  28.629  3.11551      300.2     48.6     48.7     5.6
    6   3   1   0  15.749  31.498  2.83792      618.1    100.0    100.0     5.6
    7   2   2  -1  15.988  31.976  2.79655      561.1     90.8     90.7     5.6
    8   3   1  -1  16.739  33.479  2.67441      224.6     36.3     36.3     5.7
    9   2   2   1  18.213  36.426  2.46447      482.2     78.0     77.7     5.7
   10   1   3  -1  18.372  36.744  2.44388      594.9     96.2     95.8     5.7
   11   0   0   2  18.682  37.364  2.40474      379.6     61.4     61.1     5.7
   12   2   0  -2  19.367  38.735  2.32275      262.4     42.5     42.2     5.7
   13   3   1   1  19.885  39.77   2.26465       52.7      8.5      8.5     5.7
   14   4   0   0  19.982  39.964  2.25407       15.1      2.4      2.4     5.7
   15   0   4   0  20.94   41.881  2.15525       19.5      3.2      3.1     5.7
   16   1   1   2  21.032  42.063  2.14633       69.3     11.2     11.1     5.7
   17   2   2  -2  22.13   44.26   2.04477       29.4      4.8      4.7     5.7
   18   3   1  -2  22.263  44.527  2.03312       93.6     15.1     14.9     5.7
   19   3   3  -1  22.53   45.061  2.01027      292.5     47.3     46.7     5.7
   20   4   2  -1  22.99   45.979  1.97223      116.7     18.9     18.6     5.7
   21   2   0   2  23.076  46.151  1.96527      203.0     32.8     32.4     5.7
   22   2   4   0  23.337  46.674  1.94446       50.2      8.1      8.0     5.7
   23   1   3  -2  24.414  48.828  1.8636        18.7      3.0      3.0     5.7
   24   4   0  -2  24.785  49.569  1.83746       49.7      8.0      7.9     5.7
   25   3   3   1  25.071  50.142  1.81781        7.0      1.1      1.1     5.7
   26   2   2   2  25.516  51.032  1.78819       38.3      6.2      6.1     5.8
   27   5   1   0  25.875  51.749  1.76506       53.9      8.7      8.5     5.8
   28   2   4   1  26.096  52.192  1.75114       95.3     15.4     15.1     5.8
   29   1   5   0  27.055  54.109  1.69351       60.3      9.8      9.5     5.8
   30   3   1   2  27.205  54.41   1.68487       23.3      3.8      3.7     5.8
   31   0   4   2  28.681  57.362  1.60497       24.0      3.9      3.8     5.8
   32   1   5   1  29.199  58.397  1.57896       11.2      1.8      1.8     5.8
   33   5   1  -2  29.233  58.466  1.57728       34.7      5.6      5.4     5.8
   34   4   4   0  29.635  59.271  1.55776        7.5      1.2      1.2     5.8
   35   5   3  -1  30.177  60.355  1.53235      174.9     28.3     27.4     5.8
   36   3   1  -3  30.358  60.716  1.52411       51.0      8.3      8.0     5.8
   37   2   2  -3  30.608  61.217  1.51282       92.2     14.9     14.4     5.8
   38   4   0   2  30.855  61.709  1.50192      133.0     21.5     20.8     5.8
   39   3   5   0  31.0    62.001  1.49556       89.7     14.5     14.0     5.8
   40   3   5  -1  31.6    63.199  1.47006        9.3      1.5      1.5     5.9
   41   2   4   2  32.034  64.069  1.45219       37.4      6.1      5.8     5.9
   42   0   6   0  32.418  64.836  1.43683      189.6     30.7     29.5     5.9
   43   4   4   1  32.708  65.416  1.4255        16.5      2.7      2.6     5.9
   44   1   3  -3  32.812  65.624  1.42148      371.5     60.1     57.7     5.9
   45   6   0  -2  33.204  66.407  1.4066       152.6     24.7     23.7     5.9
   46   5   3   1  33.662  67.325  1.38965      406.0     65.7     62.9     5.9
   47   0   6   1  34.022  68.044  1.37671       14.4      2.3      2.2     5.9
   48   4   2  -3  34.087  68.173  1.3744        39.3      6.4      6.1     5.9
   49   1   5   2  34.474  68.948  1.36083       69.5     11.2     10.7     5.9
   50   2   2   3  34.739  69.479  1.35174       52.7      8.5      8.1     5.9
   51   1   3   3  34.84   69.681  1.34831        9.2      1.5      1.4     5.9
   52   3   5  -2  35.374  70.748  1.33057       53.9      8.7      8.3     5.9
   53   6   2   1  36.455  72.911  1.29634       25.7      4.2      3.9     6.0
   54   2   4  -3  36.574  73.148  1.29272        8.0      1.3      1.2     6.0
   55   0   4   3  36.786  73.572  1.28632       24.0      3.9      3.7     6.0
   56   7   1   0  37.205  74.409  1.2739        21.3      3.5      3.3     6.0
   57   5   5   0  38.178  76.355  1.24621       13.7      2.2      2.1     6.0
   58   0   6   2  38.646  77.291  1.23343       64.4     10.4      9.8     6.0
   59   7   1  -2  38.753  77.507  1.23054       39.8      6.4      6.1     6.0
   60   2   0  -4  38.995  77.99   1.22411       13.8      2.2      2.1     6.0
   61   2   6  -2  39.078  78.156  1.22194       15.1      2.5      2.3     6.0
   62   1   7   0  39.143  78.285  1.22024        7.7      1.2      1.2     6.0
   63   3   5   2  39.267  78.534  1.21699       51.2      8.3      7.8     6.0
   64   5   3  -3  39.427  78.853  1.21287       14.5      2.4      2.2     6.0
   65   1   1  -4  39.458  78.916  1.21207       24.0      3.9      3.6     6.0
   66   4   4  -3  39.809  79.619  1.20312       14.0      2.3      2.1     6.0
   67   7   3  -1  40.219  80.438  1.19292       18.8      3.0      2.8     6.0
   68   3   3   3  40.251  80.502  1.19212        7.0      1.1      1.1     6.0
   69   3   1  -4  40.316  80.632  1.19053       27.1      4.4      4.1     6.1
   70   2   4   3  40.427  80.853  1.18783       15.1      2.4      2.3     6.1
   71   6   2  -3  40.822  81.644  1.17832       19.8      3.2      3.0     6.1
   72   7   1   1  40.945  81.889  1.17541       22.1      3.6      3.3     6.1
   73   4   0  -4  41.548  83.096  1.16137       12.0      1.9      1.8     6.1
   74   2   6   2  41.613  83.226  1.1599        10.0      1.6      1.5     6.1
   75   1   1   4  41.988  83.975  1.15144       44.2      7.2      6.6     6.1
   76   3   7   0  42.526  85.051  1.1396        10.3      1.7      1.5     6.1
   77   4   6  -2  42.886  85.772  1.13187        9.4      1.5      1.4     6.1
   78   3   7  -1  43.059  86.118  1.1282        12.2      2.0      1.8     6.1
   79   8   0   0  43.114  86.229  1.12704       11.7      1.9      1.7     6.1
   80   4   2  -4  43.385  86.771  1.12138        9.3      1.5      1.4     6.1
   81   8   2  -1  43.914  87.828  1.11059       16.9      2.7      2.5     6.2
   82   8   2   0  44.945  89.891  1.09038        9.0      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)