Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

                            ***

          ***      W W W - X R A Y P O L       ***
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VATERITE

3, mathematical model

CaCO(3)


Hexagonal  P 6(5)22  Z = 18

P6(5)22

14 .5 .10

Ref.Str.:

         Wang J., Becker U. (2009)

         * Amer. Mineral., 94, 380-386

         R:  N.A.D.

                   Initial data from BDM-file 

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

             a =   7.29     alpha =   90.0 
             b =   7.29     beta  =   90.0 
             c =  25.302    gamma =  120.0 

    Unit cell volume (cub. angs.) =  1164.5 

    Molar volume ( cub.cm/mol.) =    38.97

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

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

   1 0.9906  0.0094  0.0833   0.0    Ca    = 1.00
   2 0.6962  0.3038  0.0833   0.0    Ca    = 1.00
   3 0.3386  0.6614  0.0833   0.0    Ca    = 1.00
   4 0.0505  0.3726  0.9948   0.0    C     = 1.00
   5 0.0     0.309   0.6667   0.0    C     = 1.00
   6 0.0     0.131   0.6667   0.0    O     = 1.00
   7 0.9895  0.3907  0.6217   0.0    O     = 1.00
   8 0.9648  0.2894  0.9496   0.0    O     = 1.00
   9 0.2264  0.5509  0.9962   0.0    O     = 1.00
  10 0.9635  0.2812  0.0391   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.9906     0.0094     0.0833
     2       2     0.6962     0.3038     0.0833
     3       3     0.3386     0.6614     0.0833
     4       4     0.0505     0.3726     0.9948
     5       5     0.0        0.309      0.6667
     6       6     0.0        0.131      0.6667
     7       7     0.9895     0.3907     0.6217
     8       8     0.9648     0.2894     0.9496
     9       9     0.2264     0.5509     0.9962
    10      10     0.9635     0.2812     0.0391
    11       1     0.9906     0.9812     0.75  
    12       1     0.0188     0.0094     0.4167
    13       2     0.6962     0.3923     0.75  
    14       2     0.6077     0.3039     0.4167
    15       3     0.3386     0.6772     0.75  
    16       3     0.3228     0.6614     0.4167
    17       4     0.6274     0.6779     0.6615
    18       4     0.3221     0.9495     0.3281
    19       5     0.691      0.6909     0.3333
    20       5     0.3091     0.0        0.0   
    21       6     0.869      0.869      0.3333
    22       6     0.131      0.0        0.0   
    23       7     0.6093     0.5987     0.2884
    24       7     0.4013     0.0105     0.955 
    25       8     0.7107     0.6754     0.6163
    26       8     0.3246     0.0352     0.2829
    27       9     0.4491     0.6755     0.6628
    28       9     0.3245     0.7736     0.3295
    29      10     0.7188     0.6823     0.7058
    30      10     0.3177     0.0365     0.3725
    31       1     0.0094     0.9906     0.5833
    32       2     0.3038     0.6962     0.5833
    33       3     0.6614     0.3386     0.5833
    34       4     0.9495     0.6274     0.4948
    35       5     0.0        0.691      0.1667
    36       6     0.0        0.869      0.1667
    37       7     0.0105     0.6093     0.1217
    38       8     0.0352     0.7106     0.4496
    39       9     0.7736     0.4491     0.4962
    40      10     0.0365     0.7188     0.5391
    41       1     0.0094     0.0188     0.25  
    42       1     0.9812     0.9906     0.9167
    43       2     0.3038     0.6077     0.25  
    44       2     0.3923     0.6961     0.9167
    45       3     0.6614     0.3228     0.25  
    46       3     0.6772     0.3386     0.9167
    47       4     0.3726     0.3221     0.1615
    48       4     0.6779     0.0505     0.8281
    49       5     0.309      0.3091     0.8333
    50       5     0.6909     0.0        0.5   
    51       6     0.131      0.131      0.8333
    52       6     0.869      0.0        0.5   
    53       7     0.3907     0.4013     0.7884
    54       7     0.5987     0.9895     0.455 
    55       8     0.2893     0.3246     0.1163
    56       8     0.6754     0.9648     0.7829
    57       9     0.5509     0.3245     0.1628
    58       9     0.6755     0.2264     0.8295
    59      10     0.2812     0.3177     0.2058
    60      10     0.6823     0.9635     0.8725
    61       4     0.3221     0.3726     0.5052
    62       7     0.4012     0.3907     0.8783
    63       8     0.3245     0.2894     0.5504
    64       9     0.3244     0.5509     0.5038
    65      10     0.3177     0.2812     0.4609
    66       4     0.0505     0.6779     0.8385
    67       4     0.6274     0.9495     0.1719
    68       7     0.9895     0.5987     0.2116
    69       7     0.6092     0.0105     0.545 
    70       8     0.9648     0.6754     0.8837
    71       8     0.7106     0.0352     0.2171
    72       9     0.2264     0.6755     0.8372
    73       9     0.4491     0.7736     0.1705
    74      10     0.9635     0.6823     0.7942
    75      10     0.7188     0.0365     0.1275
    76       4     0.6779     0.6274     0.0052
    77       7     0.5988     0.6093     0.3783
    78       8     0.6755     0.7106     0.0504
    79       9     0.6756     0.4491     0.0038
    80      10     0.6823     0.7188     0.9609
    81       4     0.9495     0.3221     0.3385
    82       4     0.3726     0.0505     0.6719
    83       7     0.0105     0.4013     0.7116
    84       7     0.3907     0.9895     0.045 
    85       8     0.0352     0.3246     0.3837
    86       8     0.2894     0.9648     0.7171
    87       9     0.7736     0.3245     0.3372
    88       9     0.5509     0.2264     0.6705
    89      10     0.0365     0.3177     0.2942
    90      10     0.2812     0.9635     0.6275


X-ray density (g/cm cub.)   =      2.57

MU (1/cm) =     182.184    Mass attenuation coefficient (cm**2/g) =     70.939

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

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

    1    Ca                  2.88         6
                                                 2.368       10
                                                 2.3596       6
                                                 2.3598       6
                                                 2.3901       8
                                                 2.3681      10
                                                 2.39         8
    2    Ca                  2.88         6
                                                 2.3231      10
                                                 2.4596       7
                                                 2.313        9
                                                 2.323       10
                                                 2.3128       9
                                                 2.4595       7
    3    Ca                  2.88         6
                                                 2.3499       9
                                                 2.4288       7
                                                 2.4438       8
                                                 2.3499       9
                                                 2.4438       8
                                                 2.4288       7
    4    C                   1.872        3
                                                 1.2991       8
                                                 1.2916       9
                                                 1.2972      10
    5    C                   1.872        3
                                                 1.2979       6
                                                 1.3039       7
                                                 1.3037       7
    6    O                   3.264        6
                                                 2.2428       7
                                                 3.178        8
                                                 3.0296      10
                                                 2.2427       7
                                                 3.1779       8
                                                 3.0297      10
    7    O                   3.264        5
                                                 2.2428       6
                                                 3.1086       9
                                                 3.063       10
                                                 2.2788       7
                                                 3.058        9
    8    O                   3.264        5
                                                 2.2417       9
                                                 2.2662      10
                                                 3.178        6
                                                 2.9666      10
                                                 3.1845       9
    9    O                   3.264        6
                                                 2.2417       8
                                                 2.2257      10
                                                 3.1085       7
                                                 3.1845       8
                                                 3.0448      10
                                                 3.0581       7
   10    O                   3.264        7
                                                 2.2662       8
                                                 2.2257       9
                                                 3.0296       6
                                                 3.063        7
                                                 2.9668       8
                                                 2.8603      10
                                                 3.0448       9

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   1   0   0  7.008  14.016   0.079  131.39    6        0.2        0.0
    2   1   0   1  7.224  14.448   0.082  123.52   12       13.5       19.8
    3   1   0   2  7.837  15.674   0.089  104.62   12        2.3        0.5
    4   1   0   3  8.766  17.533   0.099   83.17   12        1.1        0.1
    5   1   0   4  9.926  19.852   0.112   64.39   12       17.2       17.0
    6   0   0   6 10.525  21.05    0.119   57.04    2      125.6      132.7
    7   1   0   5 11.249  22.499   0.127   49.66   12       30.8       41.6
    8   1   1   0 12.2    24.4     0.137   41.91    6      199.5      737.8
    9   1   1   1 12.328  24.656   0.139   41.0    12       16.8       10.2
   10   1   0   6 12.689  25.378   0.143   38.59   12        3.5        0.4
   11   1   1   2 12.704  25.409   0.143   38.49   12       10.8        4.0
   12   1   1   3 13.31   26.62    0.149   34.89   12      197.7     1206.5
   13   1   1   4 14.117  28.234   0.158   30.79   12       21.4       12.5
   14   2   0   0 14.124  28.248   0.158   30.76    6        0.8        0.0
   15   1   0   7 14.215  28.43    0.159   30.34   12       50.5       68.3
   16   2   0   1 14.236  28.471   0.16    30.24   12        2.6        0.2
   17   2   0   2 14.566  29.132   0.163   28.8    12        5.8        0.9
   18   1   1   5 15.096  30.192   0.169   26.68   12       14.6        5.0
   19   2   0   3 15.103  30.205   0.169   26.65   12        6.9        1.1
   20   1   0   8 15.807  31.614   0.177   24.16   12       40.0       34.3
   21   2   0   4 15.826  31.652   0.177   24.1    12       80.5      138.2
   22   1   1   6 16.22   32.44    0.181   22.86   12      227.7     1049.0
   23   2   0   5 16.714  33.429   0.187   21.42   12       73.9      103.4
   24   1   0   9 17.453  34.907   0.195   19.49   12       17.4        5.2
   25   1   1   7 17.465  34.93    0.195   19.46   12       31.9       17.5
   26   2   0   6 17.747  35.493   0.198   18.79   12       13.5        3.0
   27   1   1   8 18.811  37.622   0.209   16.53   12       12.2        2.2
   28   2   1   0 18.833  37.665   0.21    16.49   12        2.5        0.1
   29   2   0   7 18.903  37.807   0.21    16.36   12       83.1       99.9
   30   2   1   1 18.919  37.839   0.21    16.33   24       39.7       45.5
   31   1   0  10 19.146  38.292   0.213   15.9    12       33.4       15.7
   32   2   1   2 19.178  38.355   0.213   15.84   24       43.8       53.9
   33   2   1   3 19.601  39.203   0.218   15.1    24       13.3        4.7
   34   2   0   8 20.167  40.334   0.224   14.17   12       99.0      122.9
   35   2   1   4 20.182  40.365   0.224   14.15   24       50.3       63.3
   36   1   1   9 20.244  40.488   0.225   14.05   12       59.2       43.6
   37   1   0  11 20.88   41.76    0.231   13.11   12       30.6       10.9
   38   2   1   5 20.91   41.819   0.232   13.07   24       48.4       54.2
   39   0   0  12 21.427  42.855   0.237   12.37    2      221.6       89.6
   40   3   0   0 21.471  42.941   0.238   12.32    6      389.9      828.8
   41   2   0   9 21.525  43.049   0.238   12.25   12        4.1        0.2
   42   3   0   1 21.549  43.097   0.238   12.22   12       54.8       32.5
   43   1   1  10 21.752  43.504   0.241   11.96   12        1.0        0.0
   44   2   1   6 21.771  43.542   0.241   11.94   24       10.4        2.3
   45   3   0   2 21.781  43.561   0.241   11.93   12       18.6        3.7
   46   3   0   3 22.163  44.327   0.245   11.47   12        5.9        0.4
   47   1   0  12 22.653  45.307   0.25    10.92   12        0.3        0.0
   48   3   0   4 22.69   45.381   0.25    10.88   12       17.3        2.9
   49   2   1   7 22.756  45.511   0.251   10.81   24       31.6       19.2
   50   2   0  10 22.964  45.929   0.253   10.59   12       36.2       12.3
   51   1   1  11 23.327  46.654   0.257   10.22   12       41.9       15.9
   52   3   0   5 23.354  46.709   0.257   10.19   12       29.5        7.9
   53   2   1   8 23.852  47.704   0.262    9.71   24       11.4        2.2
   54   3   0   6 24.147  48.293   0.266    9.45   12      186.9      292.0
   55   1   0  13 24.465  48.931   0.269    9.17   12        5.0        0.2
   56   2   0  11 24.479  48.957   0.269    9.16   12       26.5        5.7
   57   1   1  12 24.963  49.927   0.274    8.76   12      307.4      732.6
   58   2   2   0 25.002  50.004   0.274    8.73    6      113.3       49.5
   59   2   1   9 25.05   50.1     0.275    8.69   24       17.1        4.5
   60   3   0   7 25.058  50.117   0.275    8.68   12       24.1        4.5
   61   2   2   1 25.071  50.143   0.275    8.67   12       18.8        2.7
   62   2   2   2 25.278  50.556   0.277    8.51   12       24.6        4.5
   63   2   2   3 25.62   51.241   0.281    8.26   12       44.8       14.7
   64   2   0  12 26.061  52.121   0.285    7.94   12        8.9        0.6
   65   3   0   8 26.081  52.163   0.285    7.93   12        5.8        0.2
   66   2   2   4 26.094  52.188   0.286    7.92   12        5.3        0.2
   67   3   1   0 26.098  52.196   0.286    7.92   12        2.9        0.1
   68   3   1   1 26.165  52.33    0.286    7.87   24       34.8       16.9
   69   1   0  14 26.316  52.633   0.288    7.77   12        8.5        0.5
   70   2   1  10 26.341  52.682   0.288    7.75   24       49.2       33.3
   71   3   1   2 26.366  52.732   0.288    7.73   24       12.5        2.1
   72   1   1  13 26.657  53.314   0.291    7.54   12       13.6        1.2
   73   2   2   5 26.694  53.388   0.292    7.52   12       37.6        9.4
   74   3   1   3 26.698  53.396   0.292    7.52   24       31.9       13.5
   75   3   1   4 27.158  54.317   0.296    7.23   24       55.7       39.7
   76   3   0   9 27.208  54.415   0.297    7.2    12        2.6        0.0
   77   2   2   6 27.415  54.83    0.299    7.08   12      220.4      304.1
   78   2   0  13 27.707  55.413   0.302    6.91   12       40.9       10.2
   79   2   1  11 27.719  55.437   0.302    6.9    24       66.8       54.6
   80   3   1   5 27.743  55.485   0.302    6.89   24       51.7       32.6
   81   1   0  15 28.208  56.415   0.307    6.63   12       16.9        1.7
   82   2   2   7 28.251  56.502   0.307    6.61   12       38.8        8.8
   83   1   1  14 28.406  56.813   0.309    6.53   12       18.8        2.0
   84   3   0  10 28.43   56.86    0.309    6.52   12        5.4        0.2
   85   3   1   6 28.446  56.891   0.309    6.51   24       14.2        2.3
   86   2   1  12 29.177  58.354   0.316    6.15   24       21.2        4.9
   87   2   2   8 29.196  58.392   0.317    6.14   12       35.8        7.0
   88   4   0   0 29.211  58.423   0.317    6.13    6       43.3        5.1
   89   3   1   7 29.262  58.524   0.317    6.11   24       60.8       39.9
   90   4   0   1 29.274  58.548   0.317    6.1    12      123.3       82.1
   91   2   0  14 29.414  58.828   0.319    6.03   12       43.1        9.9
   92   4   0   2 29.46   58.92    0.319    6.01   12       60.8       19.6
   93   3   0  11 29.743  59.485   0.322    5.89   12        3.9        0.1
   94   4   0   3 29.769  59.538   0.322    5.87   12       30.8        4.9
   95   1   0  16 30.142  60.284   0.326    5.71   12       17.0        1.5
   96   3   1   8 30.187  60.374   0.326    5.69   24       55.2       30.7
   97   4   0   4 30.199  60.397   0.327    5.69   12       15.4        1.2
   98   1   1  15 30.211  60.421   0.327    5.68   12        5.3        0.1
   99   2   2   9 30.244  60.489   0.327    5.67   12       77.6       30.2
  100   2   1  13 30.712  61.423   0.332    5.48   24       42.6       17.6
  101   4   0   5 30.745  61.49    0.332    5.47   12       20.0        1.9
  102   3   0  12 31.141  62.281   0.336    5.31   12      121.8       69.8
  103   2   0  15 31.182  62.364   0.336    5.3    12       12.0        0.7
  104   3   1   9 31.215  62.431   0.336    5.29   24       30.2        8.5
  105   2   2  10 31.391  62.782   0.338    5.22   12       15.0        1.0
  106   4   0   6 31.406  62.812   0.338    5.22   12       19.3        1.7
  107   1   1  16 32.07   64.141   0.345    4.98   12        7.6        0.3
  108   1   0  17 32.122  64.244   0.345    4.96   12       14.6        0.9
  109   3   2   0 32.129  64.257   0.345    4.96   12       15.2        1.0
  110   4   0   7 32.177  64.353   0.346    4.95   12       64.3       18.1
  111   3   2   1 32.188  64.375   0.346    4.94   24       38.7       13.1
  112   2   1  14 32.321  64.641   0.347    4.9    24       30.0        7.8
  113   3   1  10 32.342  64.685   0.347    4.89   24       25.2        5.5
  114   3   2   2 32.364  64.728   0.347    4.88   24       41.2       14.7
  115   3   0  13 32.621  65.242   0.35     4.8    12       25.1        2.7
  116   2   2  11 32.632  65.263   0.35     4.8    12       45.1        8.6
  117   3   2   3 32.657  65.314   0.35     4.79   24       28.6        7.0
  118   2   0  16 33.011  66.022   0.354    4.68   12       54.1       12.1
  119   4   0   8 33.054  66.108   0.354    4.67   12       35.2        5.1
  120   3   2   4 33.065  66.13    0.354    4.67   24       28.6        6.8
  121   0   0  18 33.229  66.457   0.356    4.62    2       64.1        2.8
  122   3   1  11 33.564  67.128   0.359    4.52   24       30.8        7.6
  123   3   2   5 33.585  67.171   0.359    4.51   24       45.6       16.6
  124   2   2  12 33.963  67.925   0.363    4.41   12      163.6      104.4
  125   1   1  17 33.988  67.976   0.363    4.4    12        8.0        0.2
  126   4   1   0 33.995  67.989   0.363    4.4    12       83.1       26.9
  127   2   1  15 34.002  68.005   0.363    4.4    24       13.2        1.4
  128   4   0   9 34.034  68.068   0.363    4.39   12       23.8        2.2
  129   4   1   1 34.052  68.104   0.363    4.38   24       16.0        2.0
  130   1   0  18 34.153  68.305   0.364    4.36   12        1.7        0.0
  131   3   0  14 34.181  68.362   0.365    4.35   12       14.1        0.8
  132   3   2   6 34.216  68.432   0.365    4.34   24       20.5        3.2
  133   4   1   2 34.223  68.447   0.365    4.34   24       15.6        1.9
  134   4   1   3 34.508  69.016   0.368    4.27   24       73.6       40.9
  135   3   1  12 34.877  69.755   0.371    4.17   24       10.7        0.8
  136   2   0  17 34.902  69.805   0.371    4.17   12       47.4        8.3
  137   4   1   4 34.905  69.811   0.371    4.17   24       31.5        7.3
  138   3   2   7 34.955  69.91    0.372    4.16   24       39.4       11.4
  139   4   0  10 35.114  70.228   0.373    4.12   12        6.5        0.2
  140   2   2  13 35.382  70.763   0.376    4.06   12       15.0        0.8
  141   4   1   5 35.413  70.826   0.376    4.05   24       31.6        7.2
  142   2   1  16 35.757  71.514   0.379    3.97   24       13.6        1.3
  143   3   2   8 35.799  71.597   0.38     3.96   24       54.7       21.0
  144   3   0  15 35.82   71.64    0.38     3.96   12        3.3        0.0
  145   1   1  18 35.967  71.934   0.381    3.93   12      183.2      116.6
  146   4   1   6 36.029  72.058   0.382    3.91   24      169.0      197.8
  147   1   0  19 36.239  72.478   0.384    3.87   12       42.2        6.1
  148   3   1  13 36.28   72.56    0.384    3.86   24       16.2        1.8
  149   4   0  11 36.29   72.581   0.384    3.86   12        9.1        0.3
  150   3   2   9 36.745  73.49    0.388    3.77   24       22.3        3.3
  151   4   1   7 36.752  73.503   0.388    3.77   24       41.4       11.4
  152   2   0  18 36.86   73.719   0.389    3.75   12        3.2        0.0
  153   2   2  14 36.887  73.774   0.39     3.74   12        1.0        0.0
  154   3   0  16 37.538  75.077   0.396    3.62   12       12.3        0.5
  155   4   0  12 37.562  75.124   0.396    3.62   12        5.3        0.1
  156   4   1   8 37.579  75.158   0.396    3.62   24       14.0        1.3
  157   2   1  17 37.586  75.173   0.396    3.61   24       27.9        5.0
  158   5   0   0 37.593  75.185   0.396    3.61    6        5.1        0.0
  159   5   0   1 37.648  75.295   0.396    3.6    12       18.0        1.0
  160   3   1  14 37.771  75.543   0.398    3.58   24       18.2        2.1
  161   3   2  10 37.792  75.584   0.398    3.58   24       41.3       10.8
  162   5   0   2 37.812  75.624   0.398    3.58   12       20.0        1.3
  163   1   1  19 38.012  76.023   0.4      3.54   12       20.9        1.4
  164   5   0   3 38.086  76.172   0.4      3.53   12       40.8        5.2
  165   1   0  20 38.387  76.774   0.403    3.48   12       28.2        2.5
  166   5   0   4 38.468  76.936   0.404    3.47   12       50.4        7.8
  167   2   2  15 38.479  76.958   0.404    3.47   12       35.9        4.0
  168   4   1   9 38.509  77.018   0.404    3.46   24       16.4        1.7
  169   2   0  19 38.887  77.775   0.408    3.41   12       18.2        1.0
  170   4   0  13 38.928  77.855   0.408    3.4    12       19.3        1.1
  171   3   2  11 38.938  77.875   0.408    3.4    24       75.4       34.2
  172   5   0   5 38.958  77.915   0.408    3.4    12       38.3        4.4
  173   3   0  17 39.338  78.676   0.411    3.34   12       12.7        0.5
  174   3   3   0 39.344  78.688   0.412    3.34    6      150.9       33.7
  175   3   1  15 39.351  78.703   0.412    3.34   24       15.6        1.4
  176   3   3   1 39.398  78.796   0.412    3.33   12       33.9        3.4
  177   2   1  18 39.494  78.987   0.413    3.32   24       11.9        0.8
  178   4   1  10 39.54   79.081   0.413    3.31   24       12.6        0.9
  179   5   0   6 39.554  79.108   0.413    3.31   12       11.9        0.4
  180   3   3   2 39.56   79.121   0.413    3.31   12       17.2        0.9
  181   3   3   3 39.831  79.661   0.416    3.28   12       52.6        8.0
  182   1   1  20 40.128  80.256   0.418    3.24   12       15.5        0.7
  183   2   2  16 40.158  80.316   0.419    3.24   12       17.7        0.9
  184   3   2  12 40.181  80.363   0.419    3.23   24       14.5        1.2
  185   3   3   4 40.208  80.416   0.419    3.23   12       42.3        5.1
  186   4   2   0 40.211  80.423   0.419    3.23   12        4.4        0.1
  187   5   0   7 40.255  80.51    0.419    3.22   12       41.4        4.9
  188   4   2   1 40.265  80.53    0.42     3.22   24       25.3        3.6
  189   4   0  14 40.387  80.773   0.421    3.21   12        6.3        0.1
  190   4   2   2 40.427  80.853   0.421    3.2    24        8.4        0.4
  191   1   0  21 40.606  81.212   0.422    3.18   12       12.4        0.4
  192   4   1  11 40.672  81.344   0.423    3.17   24       35.3        7.0
  193   3   3   5 40.692  81.384   0.423    3.17   12       28.8        2.3
  194   4   2   3 40.695  81.391   0.423    3.17   24       38.7        8.4
  195   2   0  20 40.991  81.983   0.426    3.14   12       16.9        0.8
  196   3   1  16 41.021  82.043   0.426    3.14   24       44.4       11.0
  197   5   0   8 41.061  82.122   0.426    3.13   12       63.2       11.1
  198   4   2   4 41.071  82.142   0.426    3.13   24       29.5        4.8
  199   3   0  18 41.222  82.445   0.428    3.11   12      109.6       33.1
  200   3   3   6 41.282  82.564   0.428    3.11   12      134.7       49.9
  201   2   1  19 41.483  82.967   0.43     3.09   24       45.0       11.1
  202   3   2  13 41.523  83.046   0.43     3.08   24       66.9       24.5
  203   4   2   5 41.553  83.106   0.431    3.08   24       32.8        5.9
  204   4   1  12 41.904  83.808   0.434    3.05   24      131.0       92.5
  205   2   2  17 41.928  83.855   0.434    3.04   12       23.7        1.5
  206   4   0  15 41.941  83.882   0.434    3.04   12        5.7        0.1
  207   5   0   9 41.97   83.941   0.434    3.04   12       22.8        1.4
  208   3   3   7 41.977  83.954   0.434    3.04   12       19.5        1.0
  209   4   2   6 42.141  84.281   0.436    3.03   24        6.9        0.3
  210   1   1  21 42.325  84.65    0.437    3.01   12       87.8       20.5
  211   3   3   8 42.777  85.554   0.441    2.97   12       26.8        1.9
  212   3   1  17 42.784  85.568   0.441    2.97   24       35.4        6.6
  213   5   1   0 42.79   85.58    0.441    2.97   12       28.4        2.1
  214   4   2   7 42.834  85.667   0.441    2.97   24       23.8        3.0
  215   5   1   1 42.843  85.687   0.441    2.97   24       66.1       23.0
  216   1   0  22 42.904  85.809   0.442    2.96   12       40.0        4.2
  217   3   2  14 42.964  85.927   0.442    2.96   24       30.5        4.9
  218   5   0  10 42.983  85.967   0.443    2.96   12        8.0        0.2
  219   5   1   2 43.003  86.006   0.443    2.95   24       35.9        6.7
  220   2   0  21 43.18   86.361   0.444    2.94   12       19.4        1.0
  221   3   0  19 43.197  86.394   0.444    2.94   12       28.9        2.2
  222   4   1  13 43.236  86.473   0.445    2.94   24       19.4        2.0
  223   5   1   3 43.269  86.538   0.445    2.93   24       29.2        4.4
  224   2   1  20 43.563  87.125   0.447    2.91   24       46.3       11.0
  225   4   0  16 43.592  87.184   0.448    2.91   12       12.8        0.4
  226   4   2   8 43.632  87.263   0.448    2.91   24        3.2        0.1
  227   5   1   4 43.641  87.283   0.448    2.91   24       14.6        1.1
  228   3   3   9 43.681  87.363   0.448    2.91   12       20.4        1.1
  229   2   2  18 43.792  87.583   0.449    2.9    12      175.7       79.2
  230   5   0  11 44.1    88.2     0.452    2.88   12        1.3        0.0
  231   5   1   5 44.12   88.24    0.452    2.88   24       30.6        4.8
  232   3   2  15 44.505  89.011   0.455    2.85   24       39.3        7.8
  233   4   2   9 44.535  89.07    0.455    2.85   24       44.0        9.8
  234   1   1  22 44.612  89.224   0.456    2.85   12        0.4        0.0
  235   3   1  18 44.645  89.29    0.456    2.85   24       14.0        1.0
  236   4   1  14 44.671  89.342   0.456    2.85   24       29.6        4.4
  237   3   3  10 44.691  89.382   0.457    2.84   12       17.0        0.7
  238   5   1   6 44.704  89.408   0.457    2.84   24       15.8        1.3


  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   1   7.224  14.448  6.12552       19.8      1.6      1.7     5.6
    2   1   0   4   9.926  19.852  4.46849       17.0      1.4      1.4     5.6
    3   0   0   6  10.525  21.05   4.217        132.7     11.0     11.0     5.6
    4   1   0   5  11.249  22.499  3.94854       41.6      3.4      3.5     5.6
    5   1   1   0  12.2    24.4    3.645        737.8     61.2     61.3     5.6
    6   1   1   3  13.31   26.62   3.3459      1206.5    100.0    100.0     5.6
    7   1   1   4  14.117  28.234  3.15818       12.5      1.0      1.0     5.6
    8   1   0   7  14.215  28.43   3.13684       68.5      5.7      5.7     5.6
    9   2   0   4  15.826  31.652  2.82449      172.5     14.3     14.2     5.6
   10   1   1   6  16.22   32.44   2.75763     1049.0     86.9     86.5     5.6
   11   2   0   5  16.714  33.429  2.67829      103.4      8.6      8.5     5.7
   12   1   1   7  17.465  34.93   2.56658       22.7      1.9      1.9     5.7
   13   2   0   7  18.903  37.807  2.37761      145.3     12.0     11.9     5.7
   14   1   0  10  19.146  38.292  2.34861       15.7      1.3      1.3     5.7
   15   2   1   2  19.178  38.355  2.34487       53.9      4.5      4.4     5.7
   16   2   0   8  20.167  40.334  2.23425      186.2     15.4     15.2     5.7
   17   1   1   9  20.244  40.488  2.22612       43.6      3.6      3.6     5.7
   18   2   1   5  20.91   41.819  2.15829       54.2      4.5      4.4     5.7
   19   0   0  12  21.427  42.855  2.1085        89.6      7.4      7.3     5.7
   20   3   0   0  21.471  42.941  2.10444      828.8     68.7     67.7     5.7
   21   3   0   1  21.549  43.097  2.0972        32.5      2.7      2.7     5.7
   22   2   1   7  22.756  45.511  1.9914        19.2      1.6      1.6     5.7
   23   2   0  10  22.964  45.929  1.97427       12.3      1.0      1.0     5.7
   24   1   1  11  23.327  46.654  1.94524       23.7      2.0      1.9     5.7
   25   3   0   6  24.147  48.293  1.88299      292.0     24.2     23.7     5.7
   26   1   1  12  24.963  49.927  1.82513      732.6     60.7     59.4     5.7
   27   2   2   0  25.002  50.004  1.8225        49.5      4.1      4.0     5.7
   28   2   2   3  25.62   51.241  1.78138       14.7      1.2      1.2     5.8
   29   3   1   1  26.165  52.33   1.74682       16.9      1.4      1.4     5.8
   30   2   1  10  26.341  52.682  1.73598       35.4      2.9      2.9     5.8
   31   3   1   3  26.698  53.396  1.71444       22.9      1.9      1.8     5.8
   32   3   1   4  27.158  54.317  1.68754       39.7      3.3      3.2     5.8
   33   2   2   6  27.415  54.83   1.67295      304.1     25.2     24.5     5.8
   34   2   1  11  27.719  55.437  1.65605       97.4      8.1      7.8     5.8
   35   2   2   8  29.196  58.392  1.57909       16.9      1.4      1.4     5.8
   36   4   0   1  29.274  58.548  1.57527      122.0     10.1      9.8     5.8
   37   4   0   2  29.46   58.92   1.56619       19.6      1.6      1.6     5.8
   38   3   1   8  30.187  60.374  1.5319        32.0      2.7      2.6     5.8
   39   2   2   9  30.244  60.489  1.52927       30.2      2.5      2.4     5.8
   40   2   1  13  30.712  61.423  1.50823       17.6      1.5      1.4     5.8
   41   3   0  12  31.141  62.281  1.4895        69.8      5.8      5.6     5.8
   42   4   0   7  32.177  64.353  1.44645       31.2      2.6      2.5     5.9
   43   2   1  14  32.321  64.641  1.4407        13.3      1.1      1.1     5.9
   44   3   2   2  32.364  64.728  1.43898       14.7      1.2      1.2     5.9
   45   2   2  11  32.632  65.263  1.42846       18.3      1.5      1.4     5.9
   46   2   0  16  33.011  66.022  1.41388       12.1      1.0      1.0     5.9
   47   3   2   5  33.585  67.171  1.39246       24.2      2.0      1.9     5.9
   48   2   2  12  33.963  67.925  1.37882      104.7      8.7      8.3     5.9
   49   4   1   0  33.995  67.989  1.37768       28.2      2.3      2.2     5.9
   50   4   1   3  34.508  69.016  1.35966       40.9      3.4      3.2     5.9
   51   2   0  17  34.902  69.805  1.34622       15.6      1.3      1.2     5.9
   52   3   2   8  35.799  71.597  1.31686       21.0      1.7      1.6     5.9
   53   1   1  18  35.967  71.934  1.31152      116.6      9.7      9.1     5.9
   54   4   1   6  36.029  72.058  1.30957      197.8     16.4     15.5     5.9
   55   4   1   7  36.752  73.503  1.28734       14.7      1.2      1.2     6.0
   56   3   2  10  37.792  75.584  1.257         14.2      1.2      1.1     6.0
   57   3   2  11  38.938  77.875  1.22564       39.7      3.3      3.1     6.0
   58   3   3   0  39.344  78.688  1.215         35.1      2.9      2.7     6.0
   59   4   2   3  40.695  81.391  1.18134       17.7      1.5      1.4     6.1
   60   5   0   8  41.061  82.122  1.17267       15.9      1.3      1.2     6.1
   61   3   0  18  41.222  82.445  1.16889       33.1      2.7      2.5     6.1
   62   3   3   6  41.282  82.564  1.16751       49.9      4.1      3.8     6.1
   63   3   2  13  41.523  83.046  1.16195       30.3      2.5      2.3     6.1
   64   4   1  12  41.904  83.808  1.15332       94.0      7.8      7.2     6.1
   65   1   1  21  42.325  84.65   1.14398       20.5      1.7      1.6     6.1
   66   5   1   1  42.843  85.687  1.13277       25.9      2.1      2.0     6.1
   67   2   2  18  43.792  87.583  1.11306       79.2      6.6      6.0     6.2
   68   4   2   9  44.535  89.07   1.09829       17.6      1.5      1.3     6.2

Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)