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

6, t-datolite, at 100'K, f-datolite

CaBSiO(4)(OH)


Monoclinic  P 2(1)/c  Z = 4

P2(1)/c

28 .2 .11

Ref.Str.:

         Rinaldi R., Gatta G.D., Angel R.J. (2010)

         * Amer. Mineral., 95, 1413-1421

         R:  from Valmozzola, Parma, Italy.

         See crystal structure data for all other species in the article.  N.A.D.

                   Initial data from BDM-file 

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

             a =   4.8284   alpha =   90.0 
             b =   7.5995   beta  =   90.16
             c =   9.631    gamma =   90.0 

    Unit cell volume (cub. angs.) =   353.39

    Molar volume ( cub.cm/mol.) =    53.22

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

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

   1 0.0081  0.6063  0.164    0.0    Ca    = 1.00
   2 0.5683  0.0891  0.8411   0.0    B     = 1.00
   3 0.4698  0.2667  0.0842   0.0    Si    = 1.00
   4 0.2411  0.4021  0.0371   0.0    O     = 1.00
   5 0.6715  0.1989  0.9576   0.0    O     = 1.00
   6 0.6767  0.3347  0.2106   0.0    O     = 1.00
   7 0.3145  0.0884  0.1459   0.0    O     = 1.00
   8 0.2587  0.0867  0.8365   0.0    O     = 1.00
   9 0.208   0.0511  0.9126   0.0    H     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0081     0.6063     0.164 
     2       2     0.5683     0.0891     0.8411
     3       3     0.4698     0.2667     0.0842
     4       4     0.2411     0.4021     0.0371
     5       5     0.6715     0.1989     0.9576
     6       6     0.6767     0.3347     0.2106
     7       7     0.3145     0.0884     0.1459
     8       8     0.2587     0.0867     0.8365
     9       9     0.208      0.0511     0.9126
    10       1     0.9919     0.1063     0.336 
    11       2     0.4317     0.5891     0.6589
    12       3     0.5302     0.7667     0.4158
    13       4     0.7589     0.9021     0.4629
    14       5     0.3285     0.6989     0.5424
    15       6     0.3233     0.8347     0.2894
    16       7     0.6855     0.5884     0.3541
    17       8     0.7413     0.5867     0.6635
    18       9     0.792      0.5511     0.5874
    19       1     0.0081     0.8937     0.664 
    20       2     0.5683     0.4109     0.3411
    21       3     0.4698     0.2333     0.5842
    22       4     0.2411     0.0979     0.5371
    23       5     0.6715     0.3011     0.4576
    24       6     0.6767     0.1653     0.7106
    25       7     0.3145     0.4116     0.6459
    26       8     0.2587     0.4133     0.3365
    27       9     0.208      0.4489     0.4126
    28       1     0.9919     0.3937     0.836 
    29       2     0.4317     0.9109     0.1589
    30       3     0.5302     0.7333     0.9158
    31       4     0.7589     0.5979     0.9629
    32       5     0.3285     0.8011     0.0424
    33       6     0.3233     0.6653     0.7894
    34       7     0.6855     0.9116     0.8541
    35       8     0.7413     0.9133     0.1635
    36       9     0.792      0.9489     0.0874


X-ray density (g/cm cub.)   =      3.01

MU (1/cm) =     171.756    Mass attenuation coefficient (cm**2/g) =     57.14 

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

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

    1    Ca                  2.88         8
                                                 2.2755       4
                                                 2.6509       6
                                                 2.603        6
                                                 2.411        7
                                                 2.5225       8
                                                 2.2784       4
                                                 2.4427       5
                                                 2.6651       8
    2    B                   1.872        4
                                                 1.4832       5
                                                 1.4956       8
                                                 1.4807       6
                                                 1.4683       7
    3    Si                  2.1          4
                                                 1.5752       4
                                                 1.6452       5
                                                 1.6553       6
                                                 1.6589       7
    4    O                   3.264       11
                                                 2.7011       5
                                                 3.2439       5
                                                 2.731        6
                                                 3.2416       6
                                                 2.6274       7
                                                 3.0796       8
                                                 2.886        8
                                                 2.9973       4
                                                 2.8528       4
                                                 3.062        5
                                                 3.1392       6
    5    O                   3.264       10
                                                 3.2439       4
                                                 2.7011       4
                                                 2.6459       6
                                                 2.642        7
                                                 3.1852       8
                                                 2.4592       8
                                                 2.393        6
                                                 3.062        4
                                                 2.4013       7
                                                 2.9583       8
    6    O                   3.264       10
                                                 3.2416       4
                                                 2.731        4
                                                 2.6459       5
                                                 2.635        7
                                                 2.3728       7
                                                 2.393        5
                                                 3.1154       8
                                                 2.4317       8
                                                 3.1392       4
                                                 3.2494       8
    7    O                   3.264        9
                                                 2.6274       4
                                                 2.642        5
                                                 2.635        6
                                                 2.9912       8
                                                 2.3728       6
                                                 3.0889       8
                                                 2.4013       5
                                                 2.4584       8
                                                 3.0762       8
    8    O                   3.264       12
                                                 3.0796       4
                                                 2.4592       5
                                                 3.1852       5
                                                 2.9912       7
                                                 2.886        4
                                                 2.4317       6
                                                 3.1154       6
                                                 3.0889       7
                                                 2.9583       5
                                                 3.2494       6
                                                 2.4584       7
                                                 3.0762       7
    9    H                   1.632        1
                                                 0.8194       8

  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  7.418  14.837   0.084  117.02    4       13.0       63.4
    2   1   0   0  9.18   18.359   0.104   75.66    2       29.8      107.3
    3   0   0   2  9.205  18.409   0.104   75.24    2        9.8       11.5
    4   1   1   0 10.895  21.79    0.123   53.08    4        3.5        2.1
    5   0   1   2 10.916  21.832   0.123   52.87    4        2.2        0.8
    6   0   2   0 11.696  23.392   0.132   45.78    2       22.0       35.6
    7   1   1  -1 11.833  23.666   0.133   44.68    4       32.0      146.7
    8   1   1   1 11.853  23.706   0.133   44.52    4       43.7      272.3
    9   0   2   1 12.587  25.174   0.141   39.25    4        4.7        2.7
   10   1   0  -2 13.038  26.077   0.146   36.44    2       16.9       16.7
   11   1   0   2 13.075  26.15    0.147   36.22    2       67.5      264.7
   12   1   1  -2 14.319  28.639   0.161   29.87    4       77.9      579.9
   13   1   1   2 14.353  28.706   0.161   29.72    4       59.5      336.6
   14   1   2   0 14.949  29.899   0.167   27.24    4       61.2      326.9
   15   0   2   2 14.965  29.93    0.168   27.18    4       35.8      111.5
   16   0   1   3 15.098  30.196   0.169   26.67    4        3.8        1.2
   17   1   2  -1 15.661  31.322   0.175   24.65    4       76.1      457.6
   18   1   2   1 15.677  31.353   0.175   24.6     4       60.7      290.6
   19   1   2  -2 17.656  35.312   0.197   19.0     4       13.2       10.6
   20   1   2   2 17.684  35.368   0.197   18.94    4       25.2       38.4
   21   1   1  -3 17.764  35.528   0.198   18.75    4       44.0      116.3
   22   1   1   3 17.806  35.611   0.198   18.66    4       67.6      273.4
   23   0   2   3 18.307  36.614   0.204   17.55    4       10.4        6.1
   24   0   3   1 18.326  36.652   0.204   17.51    4       15.2       12.9
   25   2   0   0 18.606  37.213   0.207   16.94    2       14.0        5.3
   26   0   0   4 18.658  37.316   0.208   16.84    2       56.4       85.8
   27   2   1   0 19.559  39.118   0.217   15.17    4       10.4        5.2
   28   0   1   4 19.608  39.217   0.218   15.08    4       45.6      100.4
   29   1   3   0 20.083  40.167   0.223   14.3     4       59.0      159.3
   30   0   3   2 20.095  40.191   0.223   14.28    4       69.9      223.8
   31   2   1  -1 20.12   40.241   0.223   14.24    4       54.1      133.5
   32   2   1   1 20.145  40.291   0.224   14.21    4        1.5        0.1
   33   1   2  -3 20.61   41.219   0.228   13.5     4       73.1      231.4
   34   1   3  -1 20.639  41.278   0.229   13.46    4       10.6        4.8
   35   1   2   3 20.646  41.293   0.229   13.45    4       60.9      159.8
   36   1   3   1 20.651  41.302   0.229   13.44    4       29.0       36.3
   37   2   0  -2 20.887  41.773   0.231   13.1     2       43.1       39.0
   38   1   0  -4 20.922  41.844   0.232   13.06    2       46.9       46.0
   39   2   0   2 20.935  41.87    0.232   13.04    2       10.9        2.5
   40   1   0   4 20.97   41.94    0.232   12.99    2       61.8       79.4
   41   2   1  -2 21.756  43.511   0.241   11.96    4        3.7        0.5
   42   1   1  -4 21.79   43.579   0.241   11.92    4       35.5       48.1
   43   2   1   2 21.802  43.605   0.241   11.9     4        6.2        1.5
   44   1   1   4 21.836  43.673   0.241   11.86    4       15.6        9.3
   45   2   2   0 22.211  44.422   0.245   11.41    4       26.7       26.0
   46   1   3  -2 22.249  44.498   0.246   11.37    4       27.0       26.5
   47   0   2   4 22.256  44.511   0.246   11.36    4       13.5        6.6
   48   1   3   2 22.272  44.544   0.246   11.34    4        2.6        0.2
   49   2   2  -1 22.718  45.437   0.251   10.85    4       53.3       98.6
   50   2   2   1 22.741  45.482   0.251   10.82    4       62.0      133.1
   51   0   3   3 22.789  45.578   0.251   10.77    4       38.8       52.0
   52   0   4   0 23.919  47.837   0.263    9.65    2       59.7       55.1
   53   2   2  -2 24.213  48.425   0.266    9.39    4       13.4        5.4
   54   1   2  -4 24.244  48.488   0.267    9.36    4       31.7       30.2
   55   2   2   2 24.256  48.511   0.267    9.35    4       28.2       23.9
   56   1   2   4 24.287  48.574   0.267    9.32    4        4.6        0.6
   57   2   1  -3 24.291  48.582   0.267    9.32    4       63.0      118.4
   58   2   1   3 24.355  48.71    0.268    9.26    4       70.2      146.4
   59   0   1   5 24.365  48.729   0.268    9.26    4       22.3       14.7
   60   0   4   1 24.409  48.818   0.268    9.22    4       36.5       39.4
   61   1   3  -3 24.75   49.5     0.272    8.93    4        5.8        1.0
   62   1   3   3 24.782  49.563   0.272    8.91    4       18.6        9.9
   63   1   4   0 25.829  51.659   0.283    8.1     4       65.3      110.6
   64   0   4   2 25.839  51.679   0.283    8.1     4       46.6       56.3
   65   2   3   0 26.152  52.304   0.286    7.88    4        6.0        0.9
   66   0   3   4 26.192  52.383   0.287    7.85    4       41.8       43.9
   67   1   1  -5 26.226  52.452   0.287    7.83    4       26.1       17.1
   68   1   1   5 26.277  52.554   0.287    7.79    4       11.2        3.1
   69   1   4  -1 26.289  52.577   0.287    7.79    4       13.0        4.2
   70   1   4   1 26.299  52.598   0.288    7.78    4       22.7       12.8
   71   2   2  -3 26.568  53.136   0.29     7.6     4       13.8        4.6
   72   2   3  -1 26.602  53.205   0.291    7.58    4       37.3       33.7
   73   2   3   1 26.622  53.245   0.291    7.57    4        2.5        0.2
   74   2   2   3 26.629  53.257   0.291    7.56    4       14.3        5.0
   75   0   2   5 26.638  53.275   0.291    7.56    4       71.0      121.8
   76   2   0  -4 26.821  53.642   0.293    7.44    2       75.5       67.9
   77   2   0   4 26.901  53.802   0.294    7.39    2       18.5        4.1
   78   2   1  -4 27.545  55.091   0.3      7.0     4       31.9       22.9
   79   2   1   4 27.624  55.248   0.301    6.96    4       82.2      150.5
   80   1   4  -2 27.644  55.288   0.301    6.94    4        3.2        0.2
   81   1   4   2 27.664  55.327   0.301    6.93    4        4.2        0.4
   82   2   3  -2 27.942  55.885   0.304    6.78    4       78.5      133.8
   83   1   3  -4 27.971  55.941   0.304    6.76    4       60.1       78.2
   84   2   3   2 27.981  55.963   0.305    6.76    4       70.1      106.3
   85   1   3   4 28.01   56.019   0.305    6.74    4       53.9       62.7
   86   0   4   3 28.107  56.213   0.306    6.69    4       11.2        2.7
   87   1   2  -5 28.393  56.785   0.309    6.54    4       42.9       38.5
   88   1   2   5 28.441  56.882   0.309    6.51    4       25.3       13.4
   89   3   0   0 28.594  57.187   0.311    6.43    2       62.2       39.9
   90   0   0   6 28.677  57.355   0.311    6.39    2       48.0       23.6
   91   3   1   0 29.289  58.577   0.318    6.09    4        6.7        0.9
   92   0   1   6 29.371  58.742   0.318    6.05    4        5.6        0.6
   93   2   2  -4 29.647  59.294   0.321    5.93    4       46.7       41.5
   94   3   1  -1 29.702  59.404   0.322    5.9     4        4.6        0.4
   95   2   2   4 29.722  59.444   0.322    5.9     4        7.6        1.1
   96   3   1   1 29.73   59.461   0.322    5.89    4       12.9        3.2
   97   1   4  -3 29.814  59.627   0.323    5.85    4        2.3        0.1
   98   1   4   3 29.842  59.683   0.323    5.84    4       26.7       13.3
   99   2   3  -3 30.093  60.187   0.325    5.73    4       17.4        5.6
  100   2   3   3 30.149  60.298   0.326    5.71    4        8.1        1.2
  101   0   3   5 30.157  60.315   0.326    5.71    4       11.4        2.4
  102   3   0  -2 30.278  60.557   0.327    5.66    2       10.6        1.0
  103   3   0   2 30.334  60.668   0.328    5.63    2       72.5       47.4
  104   1   0  -6 30.35   60.7     0.328    5.63    2       72.2       47.0
  105   1   0   6 30.406  60.811   0.329    5.6     2       61.2       33.6
  106   0   5   1 30.868  61.737   0.333    5.42    4       16.7        4.8
  107   3   1  -2 30.95   61.9     0.334    5.39    4       50.5       44.0
  108   3   1   2 31.005  62.009   0.334    5.37    4       35.1       21.1
  109   1   1  -6 31.021  62.042   0.335    5.36    4        0.3        0.0
  110   2   4   0 31.059  62.119   0.335    5.34    4       12.7        2.7
  111   1   1   6 31.075  62.151   0.335    5.34    4       12.5        2.7
  112   0   4   4 31.095  62.19    0.335    5.33    4       13.3        3.0
  113   3   2   0 31.316  62.632   0.337    5.25    4       23.2        9.0
  114   2   1  -5 31.39   62.779   0.338    5.22    4        3.0        0.2
  115   0   2   6 31.395  62.79    0.338    5.22    4       57.4       55.0
  116   2   4  -1 31.463  62.927   0.339    5.19    4       33.5       18.6
  117   2   1   5 31.48   62.96    0.339    5.19    4       14.9        3.7
  118   2   4   1 31.482  62.963   0.339    5.19    4        1.4        0.0
  119   3   2  -1 31.714  63.427   0.341    5.11    4       35.0       20.0
  120   3   2   1 31.741  63.481   0.341    5.1     4       36.0       21.1
  121   1   3  -5 31.787  63.574   0.342    5.08    4        1.6        0.0
  122   1   3   5 31.832  63.664   0.342    5.06    4       22.2        8.0
  123   1   5   0 32.094  64.188   0.345    4.97    4       29.0       13.4
  124   0   5   2 32.103  64.206   0.345    4.97    4       23.2        8.5
  125   1   5  -1 32.495  64.991   0.349    4.84    4       49.3       37.7
  126   1   5   1 32.504  65.009   0.349    4.84    4       25.9       10.4
  127   2   4  -2 32.676  65.353   0.35     4.78    4       21.5        7.1
  128   1   4  -4 32.702  65.405   0.351    4.78    4       24.7        9.3
  129   2   4   2 32.712  65.424   0.351    4.77    4       41.1       25.8
  130   1   4   4 32.738  65.475   0.351    4.77    4       37.7       21.7
  131   3   2  -2 32.917  65.834   0.353    4.71    4        6.8        0.7
  132   2   3  -4 32.963  65.927   0.353    4.7     4        8.3        1.0
  133   3   2   2 32.97   65.94    0.353    4.69    4       10.3        1.6
  134   3   1  -3 32.977  65.954   0.353    4.69    4       39.0       22.9
  135   1   2  -6 32.986  65.972   0.353    4.69    4       28.3       12.0
  136   2   3   4 33.034  66.068   0.354    4.67    4        8.1        1.0
  137   1   2   6 33.039  66.077   0.354    4.67    4       23.1        8.0
  138   3   1   3 33.056  66.113   0.354    4.67    4       25.9       10.1
  139   2   2  -5 33.343  66.685   0.357    4.58    4       13.8        2.8
  140   2   2   5 33.43   66.861   0.358    4.56    4       27.1       10.7
  141   1   5  -2 33.693  67.386   0.36     4.48    4        4.1        0.2
  142   1   5   2 33.71   67.421   0.36     4.48    4       22.2        7.1
  143   0   5   3 34.106  68.212   0.364    4.37    4       13.1        2.4
  144   3   3   0 34.543  69.086   0.368    4.26    4       60.3       49.6
  145   0   3   6 34.618  69.237   0.369    4.24    4       19.8        5.3
  146   2   4  -3 34.654  69.308   0.369    4.23    4       28.1       10.7
  147   0   1   7 34.678  69.355   0.369    4.22    4       11.2        1.7
  148   2   4   3 34.706  69.412   0.37     4.22    4        4.1        0.2
  149   0   4   5 34.713  69.427   0.37     4.21    4        1.5        0.0
  150   3   2  -3 34.884  69.768   0.371    4.17    4       10.4        1.4
  151   3   3  -1 34.921  69.843   0.372    4.16    4        0.8        0.0
  152   3   3   1 34.947  69.894   0.372    4.16    4       12.8        2.2
  153   3   2   3 34.961  69.922   0.372    4.15    4       42.9       24.5
  154   3   0  -4 35.095  70.191   0.373    4.12    2       25.4        4.3
  155   2   0  -6 35.137  70.274   0.374    4.11    2        6.3        0.3
  156   3   0   4 35.198  70.396   0.374    4.1     2        9.9        0.6
  157   2   0   6 35.24   70.48    0.375    4.09    2       11.8        0.9
  158   1   5  -3 35.648  71.295   0.378    4.0     4       51.7       34.3
  159   1   5   3 35.673  71.346   0.379    3.99    4       63.4       51.4
  160   3   1  -4 35.719  71.437   0.379    3.98    4       23.8        7.2
  161   2   1  -6 35.76   71.52    0.379    3.97    4        8.6        0.9
  162   3   1   4 35.821  71.641   0.38     3.96    4       25.4        8.2
  163   2   1   6 35.862  71.724   0.38     3.95    4        3.6        0.2
  164   3   3  -2 36.072  72.143   0.382    3.9     4       10.4        1.3
  165   3   3   2 36.122  72.245   0.383    3.89    4        3.6        0.2
  166   1   3  -6 36.137  72.275   0.383    3.89    4       21.7        5.9
  167   1   3   6 36.188  72.376   0.383    3.88    4       24.7        7.6
  168   1   1  -7 36.191  72.383   0.383    3.88    4       45.5       25.7
  169   1   4  -5 36.235  72.47    0.384    3.87    4       22.0        6.0
  170   1   1   7 36.251  72.501   0.384    3.87    4       20.7        5.3
  171   1   4   5 36.277  72.554   0.384    3.86    4       41.3       21.1
  172   2   3  -5 36.48   72.96    0.386    3.82    4        0.3        0.0
  173   0   2   7 36.543  73.086   0.387    3.81    4        3.4        0.1
  174   2   3   5 36.564  73.128   0.387    3.8     4       14.6        2.6
  175   2   5   0 36.789  73.578   0.389    3.76    4       19.8        4.7
  176   0   5   4 36.822  73.643   0.389    3.75    4       29.2       10.2
  177   2   5  -1 37.162  74.324   0.392    3.69    4        8.2        0.8
  178   2   5   1 37.179  74.357   0.392    3.69    4       10.2        1.2
  179   2   4  -4 37.344  74.688   0.394    3.66    4        2.1        0.1
  180   2   4   4 37.411  74.822   0.394    3.64    4       16.4        3.2
  181   0   6   0 37.456  74.913   0.395    3.64    2       75.9       33.5
  182   3   2  -4 37.563  75.126   0.396    3.62    4       52.4       31.8
  183   2   2  -6 37.603  75.207   0.396    3.61    4       36.4       15.3
  184   3   2   4 37.663  75.326   0.397    3.6     4        8.9        0.9
  185   2   2   6 37.703  75.407   0.397    3.59    4       22.5        5.8
  186   0   6   1 37.835  75.67    0.398    3.57    4       35.8       14.7
  187   3   3  -3 37.965  75.931   0.399    3.55    4       28.9        9.5
  188   1   2  -7 38.027  76.054   0.4      3.54    4       25.4        7.3
  189   3   3   3 38.04   76.08    0.4      3.54    4       33.4       12.6
  190   1   2   7 38.085  76.17    0.4      3.53    4       44.7       22.6
  191   2   5  -2 38.29   76.579   0.402    3.5     4       28.3        9.0
  192   1   5  -4 38.314  76.627   0.402    3.49    4       30.6       10.5
  193   2   5   2 38.323  76.646   0.403    3.49    4       33.9       12.8
  194   1   5   4 38.347  76.694   0.403    3.49    4       36.2       14.7
  195   3   4   0 38.847  77.694   0.407    3.41    4       66.0       47.6
  196   0   4   6 38.919  77.838   0.408    3.4     4       79.5       68.8
  197   1   6   0 38.957  77.913   0.408    3.4     4        1.2        0.0
  198   0   6   2 38.965  77.929   0.408    3.39    4        4.5        0.2
  199   3   1  -5 39.126  78.251   0.41     3.37    4       19.1        3.9
  200   3   4  -1 39.209  78.418   0.41     3.36    4       26.6        7.6
  201   3   4   1 39.234  78.468   0.411    3.36    4       33.6       12.1
  202   3   1   5 39.249  78.498   0.411    3.35    4       20.8        4.7
  203   1   6  -1 39.327  78.654   0.411    3.34    4        8.2        0.7
  204   1   6   1 39.335  78.67    0.411    3.34    4       24.9        6.6
  205   0   3   7 39.576  79.153   0.414    3.31    4        9.3        0.9
  206   4   0   0 39.652  79.305   0.414    3.3     2       73.7       28.7
  207   0   0   8 39.78   79.559   0.415    3.28    2       42.1        9.3
  208   2   5  -3 40.152  80.304   0.419    3.24    4       60.4       37.8
  209   2   5   3 40.201  80.402   0.419    3.23    4       72.9       55.0
  210   0   5   5 40.208  80.417   0.419    3.23    4       26.7        7.4
  211   4   1   0 40.25   80.5     0.419    3.22    4       35.4       12.9
  212   3   4  -2 40.315  80.63    0.42     3.22    4       20.5        4.3
  213   3   4   2 40.364  80.728   0.42     3.21    4       12.1        1.5
  214   0   1   8 40.377  80.754   0.421    3.21    4       63.6       41.5
  215   1   4  -6 40.379  80.757   0.421    3.21    4        1.0        0.0
  216   1   4   6 40.428  80.855   0.421    3.2     4        6.6        0.4
  217   1   6  -2 40.44   80.88    0.421    3.2     4        6.9        0.5
  218   1   6   2 40.456  80.913   0.421    3.2     4       36.3       13.5
  219   3   3  -4 40.572  81.143   0.422    3.19    4       29.7        9.0
  220   4   1  -1 40.605  81.21    0.422    3.18    4       18.5        3.5
  221   2   3  -6 40.611  81.223   0.423    3.18    4       11.2        1.3
  222   4   1   1 40.638  81.275   0.423    3.18    4       26.7        7.3
  223   2   1  -7 40.659  81.319   0.423    3.18    4       39.0       15.5
  224   3   3   4 40.67   81.339   0.423    3.17    4       66.0       44.2
  225   2   3   6 40.709  81.418   0.423    3.17    4       21.0        4.5
  226   2   4  -5 40.709  81.419   0.423    3.17    4       21.3        4.6
  227   2   1   7 40.773  81.547   0.424    3.16    4       18.2        3.3
  228   2   4   5 40.791  81.582   0.424    3.16    4        0.0        0.0
  229   0   6   3 40.827  81.654   0.424    3.16    4       23.9        5.8
  230   3   2  -5 40.919  81.838   0.425    3.15    4       51.7       26.9
  231   1   3  -7 41.026  82.052   0.426    3.14    4       15.4        2.4
  232   3   2   5 41.041  82.082   0.426    3.13    4       45.8       21.1
  233   1   3   7 41.083  82.166   0.427    3.13    4       27.8        7.8
  234   4   0  -2 41.105  82.21    0.427    3.13    2       11.3        0.6
  235   4   0   2 41.17   82.34    0.427    3.12    2        4.9        0.1
  236   1   0  -8 41.223  82.447   0.428    3.11    2       29.2        4.3
  237   1   0   8 41.289  82.577   0.428    3.11    2       25.5        3.2
  238   1   5  -5 41.661  83.322   0.431    3.07    4       27.1        7.2
  239   4   1  -2 41.698  83.397   0.432    3.07    4        8.9        0.8
  240   1   5   5 41.702  83.404   0.432    3.07    4       15.1        2.2
  241   4   1   2 41.763  83.527   0.432    3.06    4       16.1        2.5
  242   1   1  -8 41.817  83.633   0.433    3.06    4        7.7        0.6
  243   1   1   8 41.881  83.763   0.433    3.05    4       18.3        3.3
  244   4   2   0 42.033  84.065   0.435    3.04    4        1.6        0.0
  245   3   4  -3 42.152  84.303   0.436    3.02    4       21.1        4.3
  246   0   2   8 42.158  84.317   0.436    3.02    4       15.4        2.3
  247   3   4   3 42.225  84.449   0.436    3.02    4       13.7        1.8
  248   1   6  -3 42.284  84.567   0.437    3.01    4       16.4        2.6
  249   1   6   3 42.308  84.616   0.437    3.01    4       21.4        4.4
  250   4   2  -1 42.385  84.769   0.438    3.0     4        5.6        0.3
  251   4   2   1 42.417  84.834   0.438    3.0     4       37.6       13.6
  252   2   2  -7 42.438  84.877   0.438    3.0     4       49.2       23.3
  253   2   2   7 42.552  85.103   0.439    2.99    4       53.0       26.9
  254   3   0  -6 42.595  85.189   0.439    2.99    2       56.1       15.0
  255   2   5  -4 42.73   85.461   0.44     2.98    4        5.4        0.3
  256   3   0   6 42.74   85.481   0.441    2.97    2       78.3       29.2
  257   2   5   4 42.795  85.59    0.441    2.97    4        8.2        0.6
  258   3   1  -6 43.185  86.37    0.444    2.94    4       26.8        6.8
  259   3   1   6 43.33   86.661   0.445    2.93    4       32.8       10.1
  260   2   6   0 43.375  86.75    0.446    2.93    4       30.6        8.8
  261   0   6   4 43.406  86.813   0.446    2.92    4       47.1       20.7
  262   4   2  -2 43.471  86.942   0.447    2.92    4        6.6        0.4
  263   4   1  -3 43.521  87.043   0.447    2.92    4       16.8        2.6
  264   4   2   2 43.535  87.071   0.447    2.91    4       28.4        7.5
  265   1   2  -8 43.588  87.177   0.448    2.91    4       21.0        4.1
  266   4   1   3 43.618  87.237   0.448    2.91    4        8.0        0.6
  267   1   2   8 43.653  87.306   0.448    2.91    4       17.8        3.0
  268   0   4   7 43.729  87.457   0.449    2.9     4        3.3        0.1
  269   2   6  -1 43.734  87.468   0.449    2.9     4       44.3       18.3
  270   2   6   1 43.75   87.5     0.449    2.9     4       17.9        3.0
  271   3   3  -5 43.876  87.751   0.45     2.89    4       20.8        4.0
  272   3   3   5 43.997  87.993   0.451    2.88    4       21.1        4.1
  273   3   5   0 44.192  88.384   0.452    2.87    4        3.6        0.1
  274   0   5   6 44.262  88.524   0.453    2.87    4       11.3        1.2
  275   3   5  -1 44.546  89.093   0.455    2.85    4       17.3        2.7
  276   3   5   1 44.57   89.141   0.456    2.85    4       43.1       16.9
  277   3   4  -4 44.71   89.42    0.457    2.84    4       63.1       36.3
  278   2   4  -6 44.749  89.498   0.457    2.84    4       59.3       32.0
  279   3   4   4 44.807  89.613   0.457    2.84    4        3.7        0.1
  280   2   6  -2 44.826  89.652   0.458    2.84    4       25.5        5.9
  281   2   4   6 44.846  89.691   0.458    2.84    4       36.8       12.3
  282   1   6  -4 44.849  89.699   0.458    2.84    4       10.3        1.0
  283   2   6   2 44.858  89.716   0.458    2.84    4        9.8        0.9
  284   1   6   4 44.882  89.763   0.458    2.83    4        8.6        0.7
  285   3   2  -6 44.952  89.904   0.459    2.83    4       13.8        1.7
  286   4   3   0 44.981  89.962   0.459    2.83    4       32.9        9.8


  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   1   1   7.418  14.837  5.96589       63.4      8.5      8.6     5.6
    2   1   0   0   9.18   18.359  4.82838      118.7     15.9     16.0     5.6
    3   0   2   0  11.696  23.392  3.79975       35.6      4.8      4.8     5.6
    4   1   1   1  11.853  23.706  3.75006      419.0     56.0     56.3     5.6
    5   1   0  -2  13.038  26.077  3.41432       16.7      2.2      2.2     5.6
    6   1   0   2  13.075  26.15   3.40492      264.7     35.4     35.5     5.6
    7   1   1  -2  14.319  28.639  3.11443      579.9     77.5     77.7     5.6
    8   1   1   2  14.353  28.706  3.10729      336.6     45.0     45.1     5.6
    9   1   2   0  14.949  29.899  2.986        438.4     58.6     58.7     5.6
   10   1   2  -1  15.661  31.322  2.85345      748.2    100.0    100.0     5.6
   11   1   2   2  17.684  35.368  2.53578       49.1      6.6      6.5     5.7
   12   1   1  -3  17.764  35.528  2.52471      116.3     15.5     15.5     5.7
   13   1   1   3  17.806  35.611  2.51901      273.4     36.5     36.4     5.7
   14   0   3   1  18.326  36.652  2.44984       19.0      2.5      2.5     5.7
   15   0   0   4  18.658  37.316  2.40774       85.8     11.5     11.4     5.7
   16   0   1   4  19.608  39.217  2.29529      100.4     13.4     13.3     5.7
   17   0   3   2  20.095  40.191  2.24189      516.8     69.1     68.5     5.7
   18   1   2  -3  20.61   41.219  2.18829      231.4     30.9     30.6     5.7
   19   1   3   1  20.651  41.302  2.1841       200.9     26.9     26.6     5.7
   20   2   0  -2  20.887  41.773  2.16055       39.0      5.2      5.2     5.7
   21   1   0  -4  20.922  41.844  2.15708       48.5      6.5      6.4     5.7
   22   1   0   4  20.97   41.94   2.15233       79.4     10.6     10.5     5.7
   23   1   1  -4  21.79   43.579  2.0751        49.5      6.6      6.5     5.7
   24   1   1   4  21.836  43.673  2.07088        9.3      1.2      1.2     5.7
   25   2   2   0  22.211  44.422  2.03769       26.0      3.5      3.4     5.7
   26   1   3  -2  22.249  44.498  2.03439       33.3      4.5      4.4     5.7
   27   2   2   1  22.741  45.482  1.99262      231.7     31.0     30.5     5.7
   28   0   3   3  22.789  45.578  1.98863       52.0      6.9      6.9     5.7
   29   0   4   0  23.919  47.837  1.89988       55.1      7.4      7.2     5.7
   30   1   2  -4  24.244  48.488  1.87588       54.1      7.2      7.1     5.7
   31   2   1  -3  24.291  48.582  1.87248      118.4     15.8     15.6     5.7
   32   2   1   3  24.355  48.71   1.86783      161.1     21.5     21.2     5.7
   33   0   4   1  24.409  48.818  1.86395       39.4      5.3      5.2     5.7
   34   1   3   3  24.782  49.563  1.83767        9.9      1.3      1.3     5.7
   35   1   4   0  25.829  51.659  1.76794      166.9     22.3     21.8     5.8
   36   0   3   4  26.192  52.383  1.74519       43.9      5.9      5.7     5.8
   37   1   1  -5  26.226  52.452  1.74304       17.1      2.3      2.2     5.8
   38   1   4   1  26.299  52.598  1.73857       20.1      2.7      2.6     5.8
   39   2   3  -1  26.602  53.205  1.72016       38.9      5.2      5.1     5.8
   40   0   2   5  26.638  53.275  1.71805      121.8     16.3     15.9     5.8
   41   2   0  -4  26.821  53.642  1.70716       67.9      9.1      8.9     5.8
   42   2   1  -4  27.545  55.091  1.66565       22.9      3.1      3.0     5.8
   43   2   1   4  27.624  55.248  1.66128      150.7     20.1     19.6     5.8
   44   2   3  -2  27.942  55.885  1.64385      212.0     28.3     27.6     5.8
   45   2   3   2  27.981  55.963  1.64175      169.0     22.6     22.0     5.8
   46   1   2  -5  28.393  56.785  1.6199        38.5      5.1      5.0     5.8
   47   1   2   5  28.441  56.882  1.61738       13.4      1.8      1.7     5.8
   48   3   0   0  28.594  57.187  1.60946       39.9      5.3      5.2     5.8
   49   0   0   6  28.677  57.355  1.60516       23.6      3.1      3.1     5.8
   50   2   2  -4  29.647  59.294  1.55721       41.5      5.5      5.4     5.8
   51   1   4   3  29.842  59.683  1.54797       13.3      1.8      1.7     5.8
   52   3   0   2  30.334  60.668  1.5252        94.4     12.6     12.2     5.8
   53   1   0   6  30.406  60.811  1.52194       33.6      4.5      4.3     5.8
   54   3   1  -2  30.95   61.9    1.49776       44.0      5.9      5.7     5.8
   55   3   1   2  31.005  62.009  1.49538       21.1      2.8      2.7     5.8
   56   3   2   0  31.316  62.632  1.482          9.0      1.2      1.2     5.8
   57   0   2   6  31.395  62.79   1.47864       55.0      7.4      7.1     5.9
   58   2   4  -1  31.463  62.927  1.47576       22.4      3.0      2.9     5.9
   59   3   2   1  31.741  63.481  1.4642        41.1      5.5      5.3     5.9
   60   1   3   5  31.832  63.664  1.46044        8.0      1.1      1.0     5.9
   61   1   5   0  32.094  64.188  1.44977       21.9      2.9      2.8     5.9
   62   1   5  -1  32.495  64.991  1.43379       48.1      6.4      6.2     5.9
   63   2   4   2  32.712  65.424  1.42535       63.9      8.5      8.2     5.9
   64   1   2  -6  32.986  65.972  1.41483       37.6      5.0      4.8     5.9
   65   3   1   3  33.056  66.113  1.41216       18.1      2.4      2.3     5.9
   66   2   2   5  33.43   66.861  1.39816       10.7      1.4      1.4     5.9
   67   3   3   0  34.543  69.086  1.35846       49.6      6.6      6.3     5.9
   68   2   4  -3  34.654  69.308  1.35465       12.4      1.7      1.6     5.9
   69   3   2   3  34.961  69.922  1.34425       26.6      3.6      3.4     5.9
   70   1   5   3  35.673  71.346  1.32087       85.6     11.4     10.9     5.9
   71   3   1   4  35.821  71.641  1.31615        8.2      1.1      1.0     5.9
   72   1   1  -7  36.191  72.383  1.30449       33.3      4.4      4.2     5.9
   73   1   4  -5  36.235  72.47   1.30314       11.3      1.5      1.4     5.9
   74   1   4   5  36.277  72.554  1.30183       21.1      2.8      2.7     6.0
   75   0   5   4  36.822  73.643  1.28525       10.2      1.4      1.3     6.0
   76   0   6   0  37.456  74.913  1.26658       33.5      4.5      4.2     6.0
   77   3   2  -4  37.563  75.126  1.26352       31.8      4.3      4.0     6.0
   78   2   2  -6  37.603  75.207  1.26236       15.3      2.0      1.9     6.0
   79   0   6   1  37.835  75.67   1.25577       14.7      2.0      1.8     6.0
   80   3   3  -3  37.965  75.931  1.25211        9.5      1.3      1.2     6.0
   81   3   3   3  38.04   76.08   1.25002       19.9      2.7      2.5     6.0
   82   1   2   7  38.085  76.17   1.24877       22.6      3.0      2.8     6.0
   83   1   5  -4  38.314  76.627  1.24245       19.5      2.6      2.4     6.0
   84   1   5   4  38.347  76.694  1.24154       27.5      3.7      3.5     6.0
   85   3   4   0  38.847  77.694  1.22804       47.6      6.4      6.0     6.0
   86   0   4   6  38.919  77.838  1.22613       68.8      9.2      8.6     6.0
   87   3   4   1  39.234  78.468  1.21786       24.4      3.3      3.1     6.0
   88   4   0   0  39.652  79.305  1.2071        28.7      3.8      3.6     6.0
   89   0   0   8  39.78   79.559  1.20387        9.3      1.2      1.2     6.0
   90   2   5  -3  40.152  80.304  1.19457       37.8      5.1      4.7     6.0
   91   2   5   3  40.201  80.402  1.19336       62.3      8.3      7.8     6.0
   92   4   1   0  40.25   80.5    1.19215       12.9      1.7      1.6     6.0
   93   0   1   8  40.377  80.754  1.18904       43.0      5.8      5.4     6.1
   94   1   6   2  40.456  80.913  1.18711       13.5      1.8      1.7     6.1
   95   3   3  -4  40.572  81.143  1.18432        9.0      1.2      1.1     6.1
   96   3   3   4  40.67   81.339  1.18196       67.0      9.0      8.3     6.1
   97   2   4  -5  40.709  81.419  1.18101        9.1      1.2      1.1     6.1
   98   3   2  -5  40.919  81.838  1.17602       26.9      3.6      3.3     6.1
   99   3   2   5  41.041  82.082  1.17314       23.5      3.1      2.9     6.1
  100   1   3   7  41.083  82.166  1.17215        8.4      1.1      1.0     6.1
  101   2   2  -7  42.438  84.877  1.1415        36.9      4.9      4.5     6.1
  102   2   2   7  42.552  85.103  1.13904       26.9      3.6      3.3     6.1
  103   3   0  -6  42.595  85.189  1.13811       15.0      2.0      1.9     6.1
  104   3   0   6  42.74   85.481  1.13497       29.2      3.9      3.6     6.1
  105   3   1   6  43.33   86.661  1.12252       10.1      1.3      1.2     6.1
  106   2   6   0  43.375  86.75   1.1216         8.8      1.2      1.1     6.1
  107   0   6   4  43.406  86.813  1.12095       20.7      2.8      2.5     6.1
  108   4   2   2  43.535  87.071  1.11829       10.1      1.4      1.2     6.1
  109   2   6  -1  43.734  87.468  1.11423       21.2      2.8      2.6     6.2
  110   3   5   1  44.57   89.141  1.0976        19.7      2.6      2.4     6.2
  111   3   4  -4  44.71   89.42   1.0949        36.3      4.8      4.4     6.2
  112   2   4  -6  44.749  89.498  1.09414       32.0      4.3      3.9     6.2
  113   2   4   6  44.846  89.691  1.09229       19.2      2.6      2.3     6.2
  114   4   3   0  44.981  89.962  1.0897        11.6      1.5      1.4     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)