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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TRIDYMITE

14, at 150'C, MS, f-silica

SiO(2)


Monoclinic  C 2(1)  Z = 8

R =0.0131          NR =166

25 .9 .1901

Ref.Str.:

         H. Graetsch (2001)

         * Phys. Chem. Minerals, 28, 313-321

Reserv:

         Modulated high t' form.

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

                   Initial data from BDM-file 

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

             a =   8.756    alpha =   90.0 
             b =   5.0108   beta  =   90.0 
             c =   8.2153   gamma =   90.28

    Unit cell volume (cub. angs.) =   360.44

    Molar volume ( cub.cm/mol.) =    27.14

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

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

   1 0.1759  0.5489  0.6845   0.0    Si    = 1.00
   2 0.1572  0.4465  0.3098   0.0    Si    = 1.00
   3 0.335   0.9937  0.9969   0.0    O     = 1.00
   4 0.987   0.4255  0.2537   0.0    O     = 1.00
   5 0.2576  0.3216  0.7755   0.0    O     = 1.00
   6 0.2419  0.6738  0.2147   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1759     0.5489     0.6845
     2       2     0.1572     0.4465     0.3098
     3       3     0.335      0.9937     0.9969
     4       4     0.987      0.4255     0.2537
     5       5     0.2576     0.3216     0.7755
     6       6     0.2419     0.6738     0.2147
     7       1     0.8241     0.4511     0.1845
     8       2     0.8428     0.5535     0.8098
     9       3     0.665      0.0063     0.4969
    10       4     0.013      0.5745     0.7537
    11       5     0.7424     0.6784     0.2755
    12       6     0.7581     0.3262     0.7147
    13       1     0.6759     0.0489     0.6845
    14       2     0.6572     0.9465     0.3098
    15       3     0.835      0.4937     0.9969
    16       4     0.487      0.9255     0.2537
    17       5     0.7576     0.8216     0.7755
    18       6     0.7419     0.1738     0.2147
    19       1     0.3241     0.9511     0.1845
    20       2     0.3428     0.0535     0.8098
    21       3     0.165      0.5063     0.4969
    22       4     0.513      0.0745     0.7537
    23       5     0.2424     0.1784     0.2755
    24       6     0.2581     0.8262     0.7147


X-ray density (g/cm cub.)   =      2.21

MU (1/cm) =      76.267    Mass attenuation coefficient (cm**2/g) =     34.452

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

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

    1    Si                  2.1          4
                                                 1.5414       5
                                                 1.5414       4
                                                 1.5588       3
                                                 1.5813       6
    2    Si                  2.1          4
                                                 1.563        4
                                                 1.565        6
                                                 1.5674       3
                                                 1.5654       5
    3    O                   3.264        6
                                                 2.5452       5
                                                 2.5343       6
                                                 2.5186       4
                                                 2.5649       4
                                                 2.6          5
                                                 2.5548       6
    4    O                   3.264        6
                                                 2.57         6
                                                 2.5003       5
                                                 2.5186       3
                                                 2.5045       6
                                                 2.5649       3
                                                 2.5678       5
    5    O                   3.264        6
                                                 2.5452       3
                                                 2.5003       4
                                                 2.6          3
                                                 2.5678       4
                                                 2.5773       6
                                                 2.5321       6
    6    O                   3.264        6
                                                 2.5343       3
                                                 2.57         4
                                                 2.5045       4
                                                 2.5548       3
                                                 2.5773       5
                                                 2.5321       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   2   0   0 10.134  20.267   0.114   61.69    2       89.6      762.9
    2  -1   1   0 10.18   20.36    0.115   61.11    2       86.5      703.3
    3   1   1   0 10.224  20.448   0.115   60.57    2       83.6      651.5
    4   0   0   2 10.808  21.617   0.122   53.97    2      118.2     1160.3
    5   2   0   1 11.5    23.0     0.129   47.43    4       54.6      435.5
    6  -1   1   1 11.541  23.082   0.13    47.08    4       53.7      418.2
    7   1   1   1 11.58   23.16    0.13    46.75    4       55.3      440.6
    8   2   0   2 14.901  29.801   0.167   27.43    4       40.3      137.1
    9  -1   1   2 14.933  29.866   0.167   27.31    4       46.9      184.6
   10   1   1   2 14.964  29.927   0.168   27.19    4       53.6      240.2
   11  -3   1   0 17.744  35.489   0.198   18.8     2       79.3      182.1
   12   3   1   0 17.823  35.646   0.199   18.62    2       76.0      165.7
   13   0   2   0 17.906  35.811   0.2     18.43    2       72.5      149.2
   14  -3   1   1 18.594  37.189   0.207   16.96    4        7.2        2.7
   15   3   1   1 18.67   37.34    0.208   16.81    4       20.0       20.6
   16   0   2   1 18.749  37.499   0.209   16.65    4       26.4       35.6
   17   2   0   3 19.377  38.754   0.215   15.49    4       41.9       83.9
   18  -1   1   3 19.403  38.805   0.216   15.44    4       35.6       60.2
   19   1   1   3 19.427  38.854   0.216   15.4     4       30.1       43.0
   20   4   0   0 20.603  41.206   0.228   13.51    2       12.4        3.2
   21  -2   2   0 20.7    41.401   0.229   13.37    2        0.1        0.0
   22   2   2   0 20.793  41.585   0.23    13.24    2        6.4        0.8
   23  -3   1   2 20.968  41.935   0.232   12.99    4       19.9       15.8
   24   3   1   2 21.036  42.072   0.233   12.9     4       15.7        9.7
   25   0   2   2 21.108  42.216   0.234   12.8     4       11.2        5.0
   26   4   0   1 21.356  42.713   0.236   12.47    4       41.8       67.0
   27  -2   2   1 21.451  42.902   0.237   12.34    4       47.0       83.9
   28   2   2   1 21.541  43.081   0.238   12.23    4       45.6       78.2
   29   0   0   4 22.027  44.054   0.243   11.63    2       67.8       82.2
   30   4   0   2 23.499  46.999   0.259   10.05    4       38.7       46.4
   31  -2   2   2 23.587  47.174   0.26     9.96    4       30.3       28.1
   32   2   2   2 23.67   47.341   0.261    9.88    4       37.0       41.7
   33   2   0   4 24.473  48.946   0.269    9.16    4       20.7       12.1
   34  -1   1   4 24.494  48.989   0.269    9.15    4       44.3       55.3
   35  -3   1   3 24.503  49.005   0.269    9.14    4        4.6        0.6
   36   1   1   4 24.515  49.029   0.269    9.13    4       53.4       80.2
   37   3   1   3 24.563  49.127   0.27     9.09    4       11.1        3.4
   38   0   2   3 24.627  49.254   0.27     9.03    4        8.7        2.1
   39   4   0   3 26.776  53.551   0.292    7.47    4       40.2       37.1
   40  -2   2   3 26.856  53.711   0.293    7.42    4       40.8       38.0
   41   2   2   3 26.931  53.863   0.294    7.37    4       40.1       36.4
   42  -5   1   0 27.726  55.451   0.302    6.9     2       57.8       35.4
   43  -4   2   0 27.784  55.568   0.303    6.87    2       50.5       27.0
   44   5   1   0 27.818  55.636   0.303    6.85    2       45.8       22.1
   45   4   2   0 27.932  55.864   0.304    6.78    2       39.5       16.3
   46  -1   3   0 27.974  55.947   0.304    6.76    2       34.5       12.4
   47   1   3   0 28.029  56.058   0.305    6.73    2       25.4        6.7
   48  -5   1   1 28.333  56.665   0.308    6.57    4       38.2       29.5
   49  -4   2   1 28.39   56.781   0.309    6.54    4       40.5       33.1
   50   5   1   1 28.424  56.848   0.309    6.52    4       47.1       44.5
   51   4   2   1 28.536  57.073   0.31     6.46    4       48.1       46.1
   52  -1   3   1 28.577  57.155   0.311    6.44    4       50.4       50.4
   53   1   3   1 28.632  57.264   0.311    6.41    4       54.3       58.2
   54  -3   1   4 28.899  57.798   0.314    6.28    4       23.6       10.8
   55   3   1   4 28.953  57.906   0.314    6.25    4       16.1        5.0
   56   0   2   4 29.01   58.02    0.315    6.23    4       11.1        2.4
   57   2   0   5 30.049  60.098   0.325    5.75    4       64.9       74.7
   58  -1   1   5 30.067  60.135   0.325    5.74    4       55.1       53.7
   59   1   1   5 30.085  60.17    0.325    5.74    4       48.0       40.7
   60  -5   1   2 30.106  60.213   0.326    5.73    4       33.2       19.5
   61  -4   2   2 30.162  60.324   0.326    5.7     4       26.4       12.3
   62   5   1   2 30.194  60.389   0.326    5.69    4       25.5       11.4
   63   4   2   2 30.302  60.605   0.328    5.65    4       34.1       20.2
   64  -1   3   2 30.342  60.684   0.328    5.63    4       30.9       16.5
   65   1   3   2 30.395  60.789   0.328    5.61    4       32.8       18.6
   66   4   0   4 30.95   61.899   0.334    5.39    4       29.6       14.5
   67  -2   2   4 31.022  62.045   0.335    5.36    4       32.5       17.4
   68   2   2   4 31.092  62.183   0.335    5.33    4       41.7       28.5
   69   6   0   0 31.859  63.719   0.343    5.05    2       59.9       27.9
   70  -3   3   0 32.021  64.041   0.344    5.0     2       54.7       23.0
   71   3   3   0 32.173  64.347   0.346    4.95    2       40.7       12.6
   72   6   0   1 32.419  64.837   0.348    4.87    4       19.0        5.4
   73  -3   3   1 32.578  65.156   0.35     4.82    4       28.6       12.1
   74   3   3   1 32.73   65.459   0.351    4.77    4       39.8       23.3
   75  -5   1   3 32.933  65.866   0.353    4.71    4       40.9       24.3
   76  -4   2   3 32.986  65.972   0.353    4.69    4       36.4       19.1
   77   5   1   3 33.017  66.034   0.354    4.68    4       44.4       28.4
   78   4   2   3 33.12   66.239   0.355    4.65    4       28.4       11.5
   79  -1   3   3 33.157  66.315   0.355    4.64    4       43.5       27.1
   80   1   3   3 33.207  66.415   0.356    4.62    4       35.8       18.2
   81  -3   1   5 33.998  67.996   0.363    4.4     4       10.3        1.4
   82   3   1   5 34.048  68.095   0.363    4.39    4       22.9        7.1
   83   6   0   2 34.067  68.133   0.364    4.38    4       15.8        3.4
   84   0   2   5 34.099  68.199   0.364    4.37    4       16.7        3.8
   85  -3   3   2 34.222  68.445   0.365    4.34    4       13.4        2.4
   86   0   0   6 34.234  68.467   0.365    4.34    2       33.8        7.6
   87   3   3   2 34.37   68.74    0.366    4.3     4        5.1        0.3
   88   4   0   5 35.886  71.773   0.38     3.94    4       59.8       43.4
   89  -2   2   5 35.954  71.908   0.381    3.93    4       60.1       43.7
   90   2   2   5 36.018  72.037   0.382    3.92    4       55.4       37.0
   91   2   0   6 36.117  72.235   0.383    3.89    4       30.6       11.2
   92  -1   1   6 36.134  72.269   0.383    3.89    4       33.2       13.2
   93   1   1   6 36.15   72.301   0.383    3.89    4       39.5       18.7
   94  -5   1   4 36.697  73.394   0.388    3.78    4       21.6        5.4
   95   6   0   3 36.734  73.469   0.388    3.77    4        7.7        0.7
   96  -4   2   4 36.747  73.495   0.388    3.77    4       25.7        7.7
   97   5   1   4 36.777  73.553   0.389    3.76    4       22.0        5.6
   98   4   2   4 36.875  73.749   0.39     3.74    4       40.3       18.7
   99  -3   3   3 36.885  73.771   0.39     3.74    4       15.9        2.9
  100  -1   3   4 36.911  73.821   0.39     3.74    4       39.6       18.1
  101   1   3   4 36.958  73.917   0.39     3.73    4       41.8       20.1
  102   3   3   3 37.028  74.057   0.391    3.71    4       15.2        2.6
  103  -6   2   0 37.556  75.112   0.396    3.62    2      100.9       56.8
  104   6   2   0 37.746  75.492   0.397    3.59    2       55.0       16.7
  105   0   4   0 37.945  75.89    0.399    3.55    2       18.3        1.8
  106  -6   2   1 38.076  76.152   0.4      3.53    4       35.3       13.5
  107   6   2   1 38.265  76.53    0.402    3.5     4       80.6       70.1
  108   0   4   1 38.463  76.926   0.404    3.47    4       86.9       80.7
  109  -7   1   0 39.344  78.687   0.412    3.34    2       47.7       11.7
  110   7   1   0 39.453  78.906   0.412    3.33    2       34.4        6.1
  111  -5   3   0 39.475  78.95    0.413    3.32    2       35.8        6.6
  112  -6   2   2 39.623  79.246   0.414    3.3     4       56.2       32.1
  113  -2   4   0 39.698  79.397   0.415    3.29    2       13.8        1.0
  114   5   3   0 39.708  79.416   0.415    3.29    2       10.8        0.6
  115  -3   1   6 39.778  79.557   0.415    3.28    4       69.5       48.8
  116   6   2   2 39.809  79.619   0.416    3.28    4       19.8        4.0
  117   2   4   0 39.823  79.645   0.416    3.28    2        8.0        0.3
  118   3   1   6 39.825  79.65    0.416    3.28    4       57.4       33.3
  119  -7   1   1 39.856  79.713   0.416    3.27    4       29.6        8.8
  120   0   2   6 39.874  79.748   0.416    3.27    4       44.0       19.5
  121   7   1   1 39.965  79.93    0.417    3.26    4       39.7       15.8
  122  -5   3   1 39.987  79.974   0.417    3.26    4       34.7       12.1
  123   0   4   2 40.006  80.011   0.417    3.25    4        9.7        0.9
  124  -2   4   1 40.21   80.42    0.419    3.23    4       42.5       17.9
  125   5   3   1 40.22   80.44    0.419    3.23    4       36.6       13.3
  126   2   4   1 40.334  80.668   0.42     3.21    4       36.4       13.1
  127   6   0   4 40.354  80.709   0.42     3.21    4        5.9        0.3
  128  -3   3   4 40.501  81.002   0.422    3.19    4        8.0        0.6
  129   3   3   4 40.64   81.28    0.423    3.18    4       11.8        1.4
  130  -5   1   5 41.336  82.672   0.429    3.1     4       59.8       34.1
  131  -4   2   5 41.385  82.769   0.429    3.1     4       49.6       23.5
  132  -7   1   2 41.386  82.771   0.429    3.1     4       27.6        7.3
  133   5   1   5 41.413  82.826   0.429    3.09    4       61.6       36.1
  134   7   1   2 41.493  82.987   0.43     3.09    4       23.3        5.1
  135   4   2   5 41.508  83.016   0.43     3.09    4       42.7       17.3
  136  -5   3   2 41.515  83.03    0.43     3.08    4       32.2        9.9
  137  -1   3   5 41.543  83.085   0.43     3.08    4       58.1       32.0
  138   4   0   6 41.572  83.144   0.431    3.08    4       45.8       19.9
  139   1   3   5 41.589  83.178   0.431    3.08    4       49.4       23.1
  140  -2   2   6 41.637  83.273   0.431    3.07    4       40.2       15.3
  141   2   2   6 41.698  83.397   0.432    3.07    4       39.5       14.7
  142  -2   4   2 41.736  83.473   0.432    3.06    4       32.0        9.7
  143   5   3   2 41.746  83.492   0.432    3.06    4       34.2       11.0
  144   2   4   2 41.859  83.719   0.433    3.05    4       35.2       11.7
  145  -6   2   3 42.168  84.337   0.436    3.02    4       22.2        4.6
  146   6   2   3 42.353  84.705   0.437    3.01    4       46.5       20.0
  147   0   4   3 42.546  85.093   0.439    2.99    4       49.0       22.1
  148   2   0   7 42.805  85.61    0.441    2.97    4        9.2        0.8
  149  -1   1   7 42.821  85.642   0.441    2.97    4        3.8        0.1
  150   1   1   7 42.836  85.673   0.441    2.97    4        5.9        0.3
  151  -7   1   3 43.913  87.827   0.45     2.89    4       37.5       12.5
  152   7   1   3 44.02   88.041   0.451    2.88    4       35.2       11.0
  153  -5   3   3 44.042  88.084   0.451    2.88    4       20.4        3.7
  154  -2   4   3 44.262  88.524   0.453    2.87    4       19.8        3.5
  155   5   3   3 44.271  88.543   0.453    2.87    4       19.6        3.4
  156   2   4   3 44.384  88.768   0.454    2.86    4       16.5        2.4
  157   8   0   0 44.731  89.462   0.457    2.84    2        1.1        0.0
  158   6   0   5 44.908  89.816   0.458    2.83    4        6.5        0.4
  159  -4   4   0 44.989  89.977   0.459    2.83    2       20.9        1.9


  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  10.134  20.267  4.37795      762.9     65.7     65.8     5.6
    2  -1   1   0  10.18   20.36   4.35823      703.3     60.6     60.7     5.6
    3   1   1   0  10.224  20.448  4.33975      651.5     56.1     56.2     5.6
    4   0   0   2  10.808  21.617  4.10765     1160.3    100.0    100.0     5.6
    5   2   0   1  11.5    23.0    3.86359      435.5     37.5     37.5     5.6
    6  -1   1   1  11.541  23.082  3.85002      418.2     36.0     36.0     5.6
    7   1   1   1  11.58   23.16   3.83726      440.6     38.0     37.9     5.6
    8   2   0   2  14.901  29.801  2.99555      137.1     11.8     11.7     5.6
    9  -1   1   2  14.933  29.866  2.98921      184.6     15.9     15.8     5.6
   10   1   1   2  14.964  29.927  2.98323      240.2     20.7     20.6     5.6
   11  -3   1   0  17.744  35.489  2.52742      182.1     15.7     15.5     5.7
   12   3   1   0  17.823  35.646  2.5166       165.7     14.3     14.1     5.7
   13   0   2   0  17.906  35.811  2.50537      149.2     12.9     12.7     5.7
   14   3   1   1  18.67   37.34   2.40623       20.6      1.8      1.8     5.7
   15   0   2   1  18.749  37.499  2.39641       35.6      3.1      3.0     5.7
   16   2   0   3  19.377  38.754  2.32166      144.1     12.4     12.2     5.7
   17   1   1   3  19.427  38.854  2.31591       43.0      3.7      3.7     5.7
   18  -3   1   2  20.968  41.935  2.15258       15.8      1.4      1.3     5.7
   19   4   0   1  21.356  42.713  2.11518       67.0      5.8      5.7     5.7
   20  -2   2   1  21.451  42.902  2.10628       83.9      7.2      7.1     5.7
   21   2   2   1  21.541  43.081  2.09793       78.2      6.7      6.6     5.7
   22   0   0   4  22.027  44.054  2.05382       82.2      7.1      6.9     5.7
   23   4   0   2  23.499  46.999  1.93179       46.4      4.0      3.9     5.7
   24  -2   2   2  23.587  47.174  1.92501       28.1      2.4      2.4     5.7
   25   2   2   2  23.67   47.341  1.91863       41.7      3.6      3.5     5.7
   26   1   1   4  24.515  49.029  1.85642      147.6     12.7     12.4     5.7
   27   4   0   3  26.776  53.551  1.70984       37.1      3.2      3.1     5.8
   28  -2   2   3  26.856  53.711  1.70513       38.0      3.3      3.2     5.8
   29   2   2   3  26.931  53.863  1.70069       36.4      3.1      3.0     5.8
   30  -5   1   0  27.726  55.451  1.65567       35.4      3.1      3.0     5.8
   31  -4   2   0  27.784  55.568  1.65246       27.0      2.3      2.2     5.8
   32   5   1   0  27.818  55.636  1.6506        22.1      1.9      1.8     5.8
   33   4   2   0  27.932  55.864  1.64441       16.3      1.4      1.4     5.8
   34  -1   3   0  27.974  55.947  1.64215       12.4      1.1      1.0     5.8
   35  -5   1   1  28.333  56.665  1.62304       29.5      2.5      2.5     5.8
   36  -4   2   1  28.39   56.781  1.62002       33.1      2.9      2.8     5.8
   37   5   1   1  28.424  56.848  1.61826       44.5      3.8      3.7     5.8
   38   4   2   1  28.536  57.073  1.61242       46.1      4.0      3.8     5.8
   39  -1   3   1  28.577  57.155  1.6103        50.4      4.3      4.2     5.8
   40   1   3   1  28.632  57.264  1.60749       58.2      5.0      4.8     5.8
   41   2   0   5  30.049  60.098  1.53829      128.3     11.1     10.6     5.8
   42   1   1   5  30.085  60.17   1.53661       60.2      5.2      5.0     5.8
   43  -4   2   2  30.162  60.324  1.53306       12.3      1.1      1.0     5.8
   44   4   2   2  30.302  60.605  1.52662       20.2      1.7      1.7     5.8
   45  -1   3   2  30.342  60.684  1.52482       16.5      1.4      1.4     5.8
   46   1   3   2  30.395  60.789  1.52243       18.6      1.6      1.5     5.8
   47   4   0   4  30.95   61.899  1.49777       14.5      1.2      1.2     5.8
   48  -2   2   4  31.022  62.045  1.49461       17.4      1.5      1.4     5.8
   49   2   2   4  31.092  62.183  1.49161       28.5      2.5      2.4     5.8
   50   6   0   0  31.859  63.719  1.45932       27.9      2.4      2.3     5.9
   51  -3   3   0  32.021  64.041  1.45274       23.0      2.0      1.9     5.9
   52   3   3   0  32.173  64.347  1.44658       12.6      1.1      1.0     5.9
   53  -3   3   1  32.578  65.156  1.43055       12.1      1.0      1.0     5.9
   54   3   3   1  32.73   65.459  1.42466       23.3      2.0      1.9     5.9
   55  -5   1   3  32.933  65.866  1.41684       24.3      2.1      2.0     5.9
   56  -4   2   3  32.986  65.972  1.41483       19.1      1.6      1.6     5.9
   57   5   1   3  33.017  66.034  1.41366       28.4      2.5      2.3     5.9
   58  -1   3   3  33.157  66.315  1.40834       27.1      2.3      2.2     5.9
   59   1   3   3  33.207  66.415  1.40646       18.2      1.6      1.5     5.9
   60   4   0   5  35.886  71.773  1.31406       43.4      3.7      3.5     5.9
   61  -2   2   5  35.954  71.908  1.31192       43.7      3.8      3.5     5.9
   62   2   2   5  36.018  72.037  1.3099        37.0      3.2      3.0     5.9
   63  -1   1   6  36.134  72.269  1.30627       43.1      3.7      3.5     5.9
   64  -4   2   4  36.747  73.495  1.28748       13.3      1.1      1.1     6.0
   65   4   2   4  36.875  73.749  1.28366       21.6      1.9      1.8     6.0
   66  -1   3   4  36.911  73.821  1.28258       18.1      1.6      1.5     6.0
   67   1   3   4  36.958  73.917  1.28116       20.1      1.7      1.6     6.0
   68  -6   2   0  37.556  75.112  1.26371       56.8      4.9      4.6     6.0
   69   6   2   0  37.746  75.492  1.2583        16.7      1.4      1.3     6.0
   70  -6   2   1  38.076  76.152  1.24902       13.5      1.2      1.1     6.0
   71   6   2   1  38.265  76.53   1.2438        70.1      6.0      5.6     6.0
   72   0   4   1  38.463  76.926  1.23837       80.7      7.0      6.5     6.0
   73  -7   1   0  39.344  78.687  1.21501       11.7      1.0      0.9     6.0
   74  -5   3   0  39.475  78.95   1.21163       12.6      1.1      1.0     6.0
   75  -6   2   2  39.623  79.246  1.20784       32.1      2.8      2.6     6.0
   76  -3   1   6  39.778  79.557  1.2039        48.8      4.2      3.9     6.0
   77   3   1   6  39.825  79.65   1.20273       37.5      3.2      3.0     6.0
   78   0   2   6  39.874  79.748  1.20149       28.3      2.4      2.3     6.0
   79   7   1   1  39.965  79.93   1.19921       27.9      2.4      2.2     6.0
   80  -2   4   1  40.21   80.42   1.19314       31.2      2.7      2.5     6.0
   81   2   4   1  40.334  80.668  1.1901        13.5      1.2      1.1     6.1
   82  -5   1   5  41.336  82.672  1.16625       34.1      2.9      2.7     6.1
   83   5   1   5  41.413  82.826  1.16447       66.9      5.8      5.3     6.1
   84  -1   3   5  41.543  83.085  1.1615        84.2      7.3      6.7     6.1
   85   1   3   5  41.589  83.178  1.16044       23.1      2.0      1.8     6.1
   86  -2   2   6  41.637  83.273  1.15935       15.3      1.3      1.2     6.1
   87   2   2   6  41.698  83.397  1.15795       14.7      1.3      1.2     6.1
   88   5   3   2  41.746  83.492  1.15687       20.7      1.8      1.6     6.1
   89   2   4   2  41.859  83.719  1.15432       11.7      1.0      0.9     6.1
   90   6   2   3  42.353  84.705  1.14337       20.0      1.7      1.6     6.1
   91   0   4   3  42.546  85.093  1.13915       22.1      1.9      1.7     6.1
   92  -7   1   3  43.913  87.827  1.1106        12.5      1.1      1.0     6.2
   93   7   1   3  44.02   88.041  1.10845       14.7      1.3      1.1     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)