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       ***
                  ***********************
DATOLITE

1, t-datolite, f-datolite

CaBSiO(4)(OH)


Monoclinic  P 2(1)/c  Z = 4

P2(1)/c

3 .5 .1988

Ref.Str.:

         Pant A.K., Crickshank D.W.J. (1967)

         * Z. Kristallogr., 125, 286-297

                   Initial data from BDM-file 

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

             a =   4.84     alpha =   90.0 
             b =   7.6      beta  =   90.9 
             c =   9.62     gamma =   90.0 

    Unit cell volume (cub. angs.) =   353.82

    Molar volume ( cub.cm/mol.) =    53.28

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

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

   1 0.9926  0.1049  0.3365   0.0    Ca    = 1.00
   2 0.4707  0.2663  0.0845   0.0    B     = 1.00
   3 0.587   0.406   0.344    0.0    Si    = 1.00
   4 0.241   0.399   0.04     0.0    O     = 1.00
   5 0.684   0.296   0.457    0.0    O     = 1.00
   6 0.69    0.331   0.21     0.0    O     = 1.00
   7 0.319   0.087   0.144    0.0    O     = 1.00
   8 0.266   0.413   0.336    0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.9926     0.1049     0.3365
     2       2     0.4707     0.2663     0.0845
     3       3     0.587      0.406      0.344 
     4       4     0.241      0.399      0.04  
     5       5     0.684      0.296      0.457 
     6       6     0.69       0.331      0.21  
     7       7     0.319      0.087      0.144 
     8       8     0.266      0.413      0.336 
     9       1     0.0074     0.6049     0.1635
    10       2     0.5293     0.7663     0.4155
    11       3     0.413      0.906      0.156 
    12       4     0.759      0.899      0.46  
    13       5     0.316      0.796      0.043 
    14       6     0.31       0.831      0.29  
    15       7     0.681      0.587      0.356 
    16       8     0.734      0.913      0.164 
    17       1     0.9926     0.3951     0.8365
    18       2     0.4707     0.2337     0.5845
    19       3     0.587      0.094      0.844 
    20       4     0.241      0.101      0.54  
    21       5     0.684      0.204      0.957 
    22       6     0.69       0.169      0.71  
    23       7     0.319      0.413      0.644 
    24       8     0.266      0.087      0.836 
    25       1     0.0074     0.8951     0.6635
    26       2     0.5293     0.7337     0.9155
    27       3     0.413      0.594      0.656 
    28       4     0.759      0.601      0.96  
    29       5     0.316      0.704      0.543 
    30       6     0.31       0.669      0.79  
    31       7     0.681      0.913      0.856 
    32       8     0.734      0.587      0.664 


X-ray density (g/cm cub.)   =      2.98

MU (1/cm) =     171.542    Mass attenuation coefficient (cm**2/g) =     57.499

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

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

    1    Ca                  2.88         8
                                                 2.3955       5
                                                 2.554        6
                                                 2.4567       7
                                                 2.6896       8
                                                 2.2761       4
                                                 2.6296       6
                                                 2.5263       8
                                                 2.2814       4
    2    B                   1.872        4
                                                 1.5561       4
                                                 1.669        6
                                                 1.6543       7
                                                 1.6835       5
    3    Si                  2.1          4
                                                 1.4439       5
                                                 1.5018       6
                                                 1.5552       8
                                                 1.4529       7
    4    O                   3.264       11
                                                 2.7482       6
                                                 3.1923       6
                                                 2.5989       7
                                                 2.8502       8
                                                 3.039        5
                                                 2.7359       5
                                                 3.1677       5
                                                 3.0816       8
                                                 3.0488       4
                                                 2.887        4
                                                 3.183        6
    5    O                   3.264       10
                                                 2.3916       6
                                                 3.1911       8
                                                 2.4829       8
                                                 3.039        4
                                                 2.4156       7
                                                 3.1677       4
                                                 2.7359       4
                                                 2.618        6
                                                 2.6921       7
                                                 2.9833       8
    6    O                   3.264       10
                                                 3.1923       4
                                                 2.7482       4
                                                 2.3916       5
                                                 2.6515       7
                                                 3.086        8
                                                 2.4793       8
                                                 2.4004       7
                                                 3.215        8
                                                 2.618        5
                                                 3.183        4
    7    O                   3.264        9
                                                 2.5989       4
                                                 2.6515       6
                                                 3.1033       8
                                                 2.4156       5
                                                 2.4004       6
                                                 2.41         8
                                                 3.1336       8
                                                 2.6921       5
                                                 2.97         8
    8    O                   3.264       12
                                                 2.8502       4
                                                 2.4829       5
                                                 3.1911       5
                                                 2.4793       6
                                                 3.086        6
                                                 3.1033       7
                                                 3.215        6
                                                 2.41         7
                                                 3.1336       7
                                                 3.0816       4
                                                 2.97         7
                                                 2.9833       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   0   1   1  7.422  14.843   0.084  116.91    4        2.6        2.5
    2   1   0   0  9.159  18.317   0.103   76.01    2       23.3       66.1
    3   0   0   2  9.216  18.432   0.104   75.04    2       39.2      184.0
    4   1   1   0 10.877  21.754   0.122   53.27    4       15.8       42.7
    5   0   1   2 10.926  21.851   0.123   52.77    4       40.8      280.3
    6   0   2   0 11.695  23.39    0.132   45.79    2       16.1       18.9
    7   1   1  -1 11.771  23.543   0.132   45.17    4       34.9      176.1
    8   1   1   1 11.886  23.772   0.134   44.27    4       73.5      764.5
    9   0   2   1 12.589  25.177   0.141   39.24    4       15.6       30.5
   10   1   0  -2 12.945  25.891   0.145   36.99    2       22.0       28.7
   11   1   0   2 13.154  26.308   0.148   35.77    2       57.0      185.7
   12   1   1  -2 14.234  28.468   0.16    30.25    4       38.7      144.9
   13   1   1   2 14.425  28.851   0.162   29.4     4       18.9       33.7
   14   1   2   0 14.935  29.871   0.167   27.3     4       21.4       39.9
   15   0   2   2 14.972  29.944   0.168   27.16    4       27.3       64.6
   16   0   1   3 15.114  30.229   0.169   26.61    4       27.1       62.6
   17   1   2  -1 15.613  31.226   0.175   24.82    4       99.2      780.6
   18   1   2   1 15.701  31.403   0.176   24.52    4       66.3      344.5
   19   1   2  -2 17.585  35.17    0.196   19.17    4       13.7       11.5
   20   1   1  -3 17.669  35.338   0.197   18.97    4       72.0      314.7
   21   1   2   2 17.744  35.487   0.198   18.8     4        1.9        0.2
   22   1   1   3 17.906  35.811   0.2     18.43    4       84.3      418.4
   23   0   2   3 18.321  36.641   0.204   17.53    4        8.5        4.0
   24   0   3   1 18.326  36.652   0.204   17.51    4        4.8        1.3
   25   2   0   0 18.562  37.125   0.207   17.03    2        3.9        0.4
   26   0   0   4 18.682  37.365   0.208   16.79    2       64.1      110.1
   27   2   1   0 19.517  39.033   0.217   15.24    4       31.0       46.7
   28   0   1   4 19.632  39.264   0.218   15.04    4       33.1       52.8
   29   2   1  -1 20.022  40.044   0.222   14.4     4       60.7      169.3
   30   1   3   0 20.072  40.144   0.223   14.32    4       50.0      114.3
   31   0   3   2 20.1    40.2     0.223   14.28    4       70.5      226.5
   32   2   1   1 20.164  40.328   0.224   14.18    4       25.3       29.0
   33   1   2  -3 20.526  41.051   0.228   13.62    4       57.2      142.2
   34   1   3  -1 20.6    41.201   0.228   13.51    4        5.3        1.2
   35   1   3   1 20.67   41.34    0.229   13.41    4       40.3       69.5
   36   1   2   3 20.734  41.469   0.23    13.32    4       45.1       86.8
   37   2   0  -2 20.738  41.477   0.23    13.31    2       73.0      113.4
   38   1   0  -4 20.821  41.641   0.231   13.2     2       42.3       37.8
   39   2   0   2 21.014  42.028   0.233   12.93    2        9.0        1.7
   40   1   0   4 21.095  42.191   0.234   12.82    2       46.0       43.3
   41   2   1  -2 21.612  43.224   0.239   12.14    4       31.9       39.3
   42   1   1  -4 21.692  43.383   0.24    12.04    4       38.4       56.8
   43   2   1   2 21.879  43.758   0.242   11.81    4       34.6       45.3
   44   1   1   4 21.957  43.915   0.243   11.71    4        4.1        0.6
   45   2   2   0 22.172  44.345   0.245   11.46    4        9.5        3.3
   46   1   3  -2 22.19   44.379   0.245   11.44    4       35.6       46.4
   47   0   2   4 22.276  44.552   0.246   11.34    4       36.0       47.1
   48   1   3   2 22.32   44.641   0.247   11.29    4        3.5        0.5
   49   2   2  -1 22.629  45.258   0.25    10.94    4       41.7       60.8
   50   2   2   1 22.758  45.515   0.251   10.81    4       66.6      153.1
   51   0   3   3 22.8    45.6     0.252   10.76    4       30.2       31.3
   52   0   4   0 23.917  47.834   0.263    9.66    2      100.7      156.4
   53   2   2  -2 24.08   48.161   0.265    9.51    4       18.3       10.1
   54   2   1  -3 24.115  48.229   0.265    9.48    4       46.6       65.7
   55   1   2  -4 24.153  48.307   0.266    9.44    4       13.6        5.6
   56   2   2   2 24.326  48.651   0.267    9.29    4        0.2        0.0
   57   0   1   5 24.395  48.791   0.268    9.23    4       18.7       10.3
   58   1   2   4 24.398  48.796   0.268    9.23    4       23.8       16.7
   59   0   4   1 24.409  48.818   0.268    9.22    4       19.1       10.7
   60   2   1   3 24.482  48.963   0.269    9.16    4       64.9      123.1
   61   1   3  -3 24.676  49.353   0.271    8.99    4       11.4        3.8
   62   1   3   3 24.857  49.715   0.273    8.84    4       24.5       16.9
   63   1   4   0 25.819  51.639   0.283    8.11    4       25.6       17.0
   64   0   4   2 25.843  51.685   0.283    8.1     4       40.9       43.3
   65   2   3   0 26.118  52.235   0.286    7.9     4        5.1        0.7
   66   1   1  -5 26.128  52.255   0.286    7.9     4       38.1       36.6
   67   0   3   4 26.209  52.419   0.287    7.84    4       85.4      182.9
   68   1   4  -1 26.256  52.512   0.287    7.81    4       15.3        5.8
   69   1   4   1 26.314  52.628   0.288    7.77    4       35.4       31.1
   70   2   2  -3 26.403  52.806   0.289    7.71    4       11.3        3.2
   71   1   1   5 26.417  52.833   0.289    7.7     4        0.7        0.0
   72   2   3  -1 26.522  53.044   0.29     7.63    4       32.1       25.1
   73   2   0  -4 26.618  53.236   0.291    7.57    2       46.1       25.7
   74   2   3   1 26.637  53.274   0.291    7.56    4        9.4        2.1
   75   0   2   5 26.666  53.332   0.291    7.54    4       43.2       44.9
   76   2   2   3 26.747  53.494   0.292    7.49    4        5.5        0.7
   77   2   0   4 27.074  54.147   0.295    7.28    2       43.9       22.4
   78   2   1  -4 27.346  54.692   0.298    7.12    4       33.2       25.0
   79   1   4  -2 27.593  55.186   0.301    6.97    4       10.8        2.6
   80   1   4   2 27.705  55.409   0.302    6.91    4       13.9        4.2
   81   2   1   4 27.793  55.587   0.303    6.86    4       51.3       57.7
   82   2   3  -2 27.822  55.645   0.303    6.84    4       58.0       73.5
   83   1   3  -4 27.888  55.777   0.304    6.81    4       16.1        5.7
   84   2   3   2 28.044  56.088   0.305    6.72    4       74.1      117.9
   85   1   3   4 28.11   56.22    0.306    6.69    4       26.3       14.8
   86   0   4   3 28.115  56.231   0.306    6.68    4        1.5        0.0
   87   1   2  -5 28.299  56.598   0.308    6.58    4       66.0       91.5
   88   3   0   0 28.523  57.045   0.31     6.47    2       89.9       83.6
   89   1   2   5 28.573  57.146   0.31     6.44    4       51.0       53.6
   90   0   0   6 28.717  57.434   0.312    6.37    2       95.5       92.9
   91   3   1   0 29.219  58.437   0.317    6.13    4       26.9       14.2
   92   0   1   6 29.41   58.82    0.319    6.04    4       12.9        3.2
   93   2   2  -4 29.457  58.913   0.319    6.02    4       30.1       17.4
   94   3   1  -1 29.568  59.135   0.32     5.96    4       22.9       10.0
   95   3   1   1 29.728  59.456   0.322    5.89    4       28.7       15.5
   96   1   4  -3 29.748  59.497   0.322    5.88    4        0.3        0.0
   97   2   2   4 29.883  59.767   0.323    5.82    4       18.2        6.2
   98   1   4   3 29.908  59.816   0.324    5.81    4        1.4        0.0
   99   2   3  -3 29.941  59.881   0.324    5.8     4        7.7        1.1
  100   3   0  -2 30.083  60.167   0.325    5.74    2        8.9        0.7
  101   0   3   5 30.183  60.366   0.326    5.7     4       17.5        5.6
  102   1   0  -6 30.251  60.501   0.327    5.67    2       21.2        4.1
  103   2   3   3 30.258  60.516   0.327    5.66    4        7.2        0.9
  104   3   0   2 30.4    60.799   0.328    5.61    2       74.1       49.2
  105   1   0   6 30.566  61.132   0.33     5.54    2       23.0        4.7
  106   3   1  -2 30.757  61.515   0.332    5.46    4       33.8       20.0
  107   0   5   1 30.867  61.735   0.333    5.42    4       13.4        3.1
  108   1   1  -6 30.922  61.845   0.334    5.4     4        1.5        0.0
  109   2   4   0 31.028  62.056   0.335    5.36    4       16.8        4.8
  110   3   1   2 31.07   62.139   0.335    5.34    4       21.8        8.1
  111   0   4   4 31.11   62.22    0.335    5.33    4       40.4       27.7
  112   2   1  -5 31.173  62.345   0.336    5.3     4       20.6        7.2
  113   1   1   6 31.234  62.467   0.337    5.28    4        4.2        0.3
  114   3   2   0 31.248  62.497   0.337    5.27    4        7.3        0.9
  115   2   4  -1 31.391  62.782   0.338    5.22    4        9.3        1.5
  116   0   2   6 31.432  62.865   0.339    5.21    4       42.2       29.6
  117   2   4   1 31.494  62.988   0.339    5.18    4        1.9        0.1
  118   3   2  -1 31.584  63.168   0.34     5.15    4       38.1       23.9
  119   2   1   5 31.688  63.377   0.341    5.11    4       35.1       20.1
  120   1   3  -5 31.699  63.398   0.341    5.11    4        0.7        0.0
  121   3   2   1 31.738  63.476   0.341    5.1     4       21.6        7.6
  122   1   3   5 31.955  63.91    0.344    5.02    4       12.9        2.7
  123   1   5   0 32.085  64.169   0.345    4.98    4       18.2        5.3
  124   0   5   2 32.105  64.21    0.345    4.97    4        0.4        0.0
  125   1   5  -1 32.466  64.932   0.348    4.85    4       44.4       30.6
  126   1   5   1 32.517  65.034   0.349    4.84    4       36.6       20.7
  127   2   4  -2 32.567  65.133   0.349    4.82    4       35.7       19.6
  128   1   4  -4 32.627  65.253   0.35     4.8     4        5.0        0.4
  129   3   2  -2 32.731  65.462   0.351    4.77    4        2.3        0.1
  130   3   1  -3 32.734  65.468   0.351    4.77    4       39.3       23.5
  131   2   4   2 32.769  65.537   0.351    4.76    4        9.4        1.4
  132   2   3  -4 32.784  65.568   0.351    4.75    4       23.7        8.5
  133   1   4   4 32.828  65.657   0.352    4.74    4       10.4        1.7
  134   1   2  -6 32.89   65.781   0.352    4.72    4       14.4        3.1
  135   3   2   2 33.033  66.066   0.354    4.67    4       20.5        6.3
  136   2   2  -5 33.132  66.265   0.355    4.64    4        8.3        1.0
  137   2   3   4 33.186  66.372   0.355    4.63    4        3.0        0.1
  138   3   1   3 33.186  66.372   0.355    4.63    4       13.9        2.8
  139   1   2   6 33.192  66.383   0.355    4.63    4        2.4        0.1
  140   2   2   5 33.632  67.264   0.36     4.5     4        8.7        1.1
  141   1   5  -2 33.647  67.293   0.36     4.5     4       19.0        5.2
  142   1   5   2 33.746  67.492   0.361    4.47    4        7.3        0.8
  143   0   5   3 34.113  68.226   0.364    4.37    4       36.1       18.2
  144   3   3   0 34.478  68.957   0.367    4.27    4       71.3       69.5
  145   2   4  -3 34.512  69.024   0.368    4.26    4       28.6       11.1
  146   3   2  -3 34.647  69.294   0.369    4.23    4       39.0       20.5
  147   0   3   6 34.653  69.306   0.369    4.23    4       28.8       11.2
  148   0   1   7 34.726  69.452   0.37     4.21    4       27.0        9.8
  149   0   4   5 34.737  69.474   0.37     4.21    4       11.6        1.8
  150   3   3  -1 34.798  69.595   0.37     4.19    4        1.3        0.0
  151   3   0  -4 34.806  69.612   0.371    4.19    2       76.6       39.3
  152   2   4   3 34.806  69.612   0.371    4.19    4       18.6        4.6
  153   2   0  -6 34.903  69.806   0.371    4.17    2       48.6       15.7
  154   3   3   1 34.944  69.889   0.372    4.16    4        3.0        0.1


  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   0   0   9.159  18.317  4.8394        66.1      8.5      8.6     5.6
    2   0   0   2   9.216  18.432  4.80941      184.0     23.6     23.8     5.6
    3   1   1   0  10.877  21.754  4.08208       42.7      5.5      5.5     5.6
    4   0   1   2  10.926  21.851  4.06403      280.3     35.9     36.2     5.6
    5   0   2   0  11.695  23.39   3.8           18.9      2.4      2.4     5.6
    6   1   1  -1  11.771  23.543  3.77573      176.1     22.6     22.7     5.6
    7   1   1   1  11.886  23.772  3.73992      764.5     97.9     98.5     5.6
    8   0   2   1  12.589  25.177  3.5342        30.5      3.9      3.9     5.6
    9   1   0  -2  12.945  25.891  3.43843       28.7      3.7      3.7     5.6
   10   1   0   2  13.154  26.308  3.38484      185.7     23.8     23.9     5.6
   11   1   1  -2  14.234  28.468  3.13273      144.9     18.6     18.6     5.6
   12   1   1   2  14.425  28.851  3.09204       33.7      4.3      4.3     5.6
   13   1   2   0  14.935  29.871  2.98873       39.9      5.1      5.1     5.6
   14   0   2   2  14.972  29.944  2.98162       64.6      8.3      8.3     5.6
   15   0   1   3  15.114  30.229  2.95414       62.6      8.0      8.0     5.6
   16   1   2  -1  15.613  31.226  2.862        780.6    100.0    100.0     5.6
   17   1   2   1  15.701  31.403  2.84631      344.5     44.1     44.1     5.6
   18   1   2  -2  17.585  35.17   2.54961       11.5      1.5      1.5     5.7
   19   1   1  -3  17.669  35.338  2.53786      314.7     40.3     40.2     5.7
   20   1   1   3  17.906  35.811  2.5054       418.4     53.6     53.4     5.7
   21   0   0   4  18.682  37.365  2.4047       110.1     14.1     14.0     5.7
   22   2   1   0  19.517  39.033  2.30566       46.7      6.0      5.9     5.7
   23   0   1   4  19.632  39.264  2.29268       52.8      6.8      6.7     5.7
   24   2   1  -1  20.022  40.044  2.24979      169.3     21.7     21.5     5.7
   25   0   3   2  20.1    40.2    2.2414       340.8     43.7     43.3     5.7
   26   2   1   1  20.164  40.328  2.23458       29.0      3.7      3.7     5.7
   27   1   2  -3  20.526  41.051  2.19687      142.2     18.2     18.1     5.7
   28   1   3   1  20.67   41.34   2.18218       69.5      8.9      8.8     5.7
   29   2   0  -2  20.738  41.477  2.17531      200.1     25.6     25.4     5.7
   30   1   0  -4  20.821  41.641  2.1671        37.8      4.8      4.8     5.7
   31   1   0   4  21.095  42.191  2.14014       43.3      5.5      5.5     5.7
   32   2   1  -2  21.612  43.224  2.09133       39.3      5.0      5.0     5.7
   33   1   1  -4  21.692  43.383  2.08403       56.8      7.3      7.2     5.7
   34   2   1   2  21.879  43.758  2.06706       45.3      5.8      5.7     5.7
   35   1   3  -2  22.19   44.379  2.03954       49.7      6.4      6.3     5.7
   36   0   2   4  22.276  44.552  2.03201       47.1      6.0      6.0     5.7
   37   2   2  -1  22.629  45.258  2.00198       60.8      7.8      7.7     5.7
   38   2   2   1  22.758  45.515  1.99124      153.1     19.6     19.3     5.7
   39   0   3   3  22.8    45.6    1.98775       31.3      4.0      4.0     5.7
   40   0   4   0  23.917  47.834  1.9          156.4     20.0     19.7     5.7
   41   2   2  -2  24.08   48.161  1.88786       10.1      1.3      1.3     5.7
   42   2   1  -3  24.115  48.229  1.88534       65.7      8.4      8.3     5.7
   43   0   4   1  24.409  48.818  1.86398       37.6      4.8      4.7     5.7
   44   2   1   3  24.482  48.963  1.85877      123.1     15.8     15.5     5.7
   45   1   3   3  24.857  49.715  1.83243       16.9      2.2      2.1     5.7
   46   0   4   2  25.843  51.685  1.7671        60.3      7.7      7.6     5.8
   47   1   1  -5  26.128  52.255  1.74916       36.6      4.7      4.6     5.8
   48   0   3   4  26.209  52.419  1.74408      182.9     23.4     22.9     5.8
   49   1   4   1  26.314  52.628  1.73765       31.1      4.0      3.9     5.8
   50   2   3  -1  26.522  53.044  1.72498       25.1      3.2      3.1     5.8
   51   2   0  -4  26.618  53.236  1.71922       27.8      3.6      3.5     5.8
   52   0   2   5  26.666  53.332  1.71635       44.9      5.8      5.6     5.8
   53   2   0   4  27.074  54.147  1.69242       22.4      2.9      2.8     5.8
   54   2   1  -4  27.346  54.692  1.67685       25.0      3.2      3.1     5.8
   55   2   1   4  27.793  55.587  1.65196       57.7      7.4      7.2     5.8
   56   2   3  -2  27.822  55.645  1.65037       73.5      9.4      9.2     5.8
   57   2   3   2  28.044  56.088  1.63836      117.9     15.1     14.7     5.8
   58   1   3   4  28.11   56.22   1.63485       14.8      1.9      1.8     5.8
   59   1   2  -5  28.299  56.598  1.62482       91.5     11.7     11.4     5.8
   60   3   0   0  28.523  57.045  1.61313       83.6     10.7     10.4     5.8
   61   1   2   5  28.573  57.146  1.61053       53.6      6.9      6.7     5.8
   62   0   0   6  28.717  57.434  1.60314       92.9     11.9     11.6     5.8
   63   3   1   0  29.219  58.437  1.57798       14.2      1.8      1.8     5.8
   64   2   2  -4  29.457  58.913  1.56636       17.4      2.2      2.2     5.8
   65   3   1  -1  29.568  59.135  1.561         10.0      1.3      1.2     5.8
   66   3   1   1  29.728  59.456  1.55336       15.5      2.0      1.9     5.8
   67   3   0   2  30.4    60.799  1.52221       49.2      6.3      6.1     5.8
   68   3   1  -2  30.757  61.515  1.50621       20.0      2.6      2.5     5.8
   69   3   1   2  31.07   62.139  1.49256        8.1      1.0      1.0     5.8
   70   0   4   4  31.11   62.22   1.49081       27.7      3.6      3.4     5.8
   71   0   2   6  31.432  62.865  1.47707       29.6      3.8      3.6     5.9
   72   3   2  -1  31.584  63.168  1.47071       23.9      3.1      2.9     5.9
   73   2   1   5  31.688  63.377  1.46637       20.2      2.6      2.5     5.9
   74   1   5  -1  32.466  64.932  1.43494       30.6      3.9      3.8     5.9
   75   1   5   1  32.517  65.034  1.43295       20.7      2.7      2.5     5.9
   76   2   4  -2  32.567  65.133  1.431         19.6      2.5      2.4     5.9
   77   3   1  -3  32.734  65.468  1.4245        23.5      3.0      2.9     5.9
   78   2   3  -4  32.784  65.568  1.42257        9.9      1.3      1.2     5.9
   79   0   5   3  34.113  68.226  1.37348       18.2      2.3      2.2     5.9
   80   3   3   0  34.478  68.957  1.36069       69.5      8.9      8.5     5.9
   81   2   4  -3  34.512  69.024  1.35953       11.1      1.4      1.4     5.9
   82   3   2  -3  34.647  69.294  1.35489       31.7      4.1      3.9     5.9
   83   0   1   7  34.726  69.452  1.35219       11.6      1.5      1.4     5.9
   84   3   0  -4  34.806  69.612  1.34947       43.9      5.6      5.4     5.9
   85   2   0  -6  34.903  69.806  1.3462        15.7      2.0      1.9     5.9

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)