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

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

6

Ca(3)Si(OH)(6)[SO(4)][CO(3)].12H(2)O


Hexagonal  P 6(3)  Z = 2

P6(3)

30 .9 .13

Ref.Str.:

         Pekov I.V., Chukanov N.V., Britvin S.N., Kabalov Y.K., Gottlicher J.,

         Yapaskurt V.O., Zadov A.E., Krivovichev S.V., Schuller W., Ternes B.

         (2012) * Mineral. Mag., 76, 1133-1152

         R: from basalt quarry, Maroldsweisach, Franconia, Bavaria.

         Sample Zb-01.   N.A.D.

                   Initial data from BDM-file 

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

             a =  11.07     alpha =   90.0 
             b =  11.07     beta  =   90.0 
             c =  10.4397   gamma =  120.0 

    Unit cell volume (cub. angs.) =  1107.93

    Molar volume ( cub.cm/mol.) =   333.67

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

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

   1 0.8054  0.7939  0.134    0.0    Ca    = 1.00
   2 0.0     0.0     0.388    0.0    Si    = 1.00
   3 0.8688  0.9949  0.9883   0.0    O     = 1.00
   4 0.0072  0.8758  0.2791   0.0    O     = 1.00
   5 0.6644  0.658   0.9545   0.0    O     = 1.00
   6 0.7705  0.6085  0.632    0.0    O     = 1.00
   7 0.8582  0.5967  0.138    0.0    O     = 1.00
   8 0.6722  0.6529  0.3148   0.0    O     = 1.00
   9 0.3333  0.6667  0.3764   0.0    S     = 0.85, S     = 0.0 
  10 0.3333  0.6667  0.2312   0.0    O     = 1.00
  11 0.4259  0.6199  0.4216   0.0    O     = 1.00
  12 0.3333  0.6667  0.911    0.0    C     = 0.5 , S     = 0.42
  13 0.37    0.802   0.8473   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.8054     0.7939     0.134 
     2       2     0.0        0.0        0.388 
     3       3     0.8688     0.9949     0.9883
     4       4     0.0072     0.8758     0.2791
     5       5     0.6644     0.658      0.9545
     6       6     0.7705     0.6085     0.632 
     7       7     0.8582     0.5967     0.138 
     8       8     0.6722     0.6529     0.3148
     9       9     0.3333     0.6667     0.3764
    10      10     0.3333     0.6667     0.2312
    11      11     0.4259     0.6199     0.4216
    12      12     0.3333     0.6667     0.911 
    13      13     0.37       0.802      0.8473
    14       1     0.2061     0.0115     0.134 
    15       1     0.9885     0.1946     0.134 
    16       3     0.0051     0.8739     0.9883
    17       3     0.1261     0.1312     0.9883
    18       4     0.1242     0.1314     0.2791
    19       4     0.8686     0.9928     0.2791
    20       5     0.342      0.0064     0.9545
    21       5     0.9936     0.3356     0.9545
    22       6     0.3915     0.162      0.632 
    23       6     0.838      0.2295     0.632 
    24       7     0.4033     0.2615     0.138 
    25       7     0.7385     0.1418     0.138 
    26       8     0.3471     0.0193     0.3148
    27       8     0.9807     0.3278     0.3148
    28      11     0.3801     0.806      0.4216
    29      11     0.194      0.5741     0.4216
    30      13     0.198      0.568      0.8473
    31      13     0.432      0.63       0.8473
    32       1     0.1946     0.2061     0.634 
    33       2     0.0        0.0        0.888 
    34       3     0.1312     0.0051     0.4883
    35       4     0.9928     0.1242     0.7791
    36       5     0.3356     0.342      0.4545
    37       6     0.2295     0.3915     0.132 
    38       7     0.1418     0.4033     0.638 
    39       8     0.3278     0.3471     0.8148
    40       9     0.6667     0.3333     0.8764
    41      10     0.6667     0.3333     0.7312
    42      11     0.5741     0.3801     0.9216
    43      12     0.6667     0.3333     0.411 
    44      13     0.63       0.198      0.3473
    45       1     0.7939     0.9885     0.634 
    46       1     0.0115     0.8054     0.634 
    47       3     0.9949     0.1261     0.4883
    48       3     0.8739     0.8688     0.4883
    49       4     0.8758     0.8686     0.7791
    50       4     0.1314     0.0072     0.7791
    51       5     0.658      0.9936     0.4545
    52       5     0.0064     0.6644     0.4545
    53       6     0.6085     0.838      0.132 
    54       6     0.162      0.7705     0.132 
    55       7     0.5967     0.7385     0.638 
    56       7     0.2615     0.8582     0.638 
    57       8     0.6529     0.9807     0.8148
    58       8     0.0193     0.6722     0.8148
    59      11     0.6199     0.194      0.9216
    60      11     0.806      0.4259     0.9216
    61      13     0.802      0.432      0.3473
    62      13     0.568      0.37       0.3473


X-ray density (g/cm cub.)   =      1.78

MU (1/cm) =      88.207    Mass attenuation coefficient (cm**2/g) =     49.47 

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

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

    1    Ca                  2.88         8
                                                 2.4888       3
                                                 2.4661       4
                                                 2.4215       5
                                                 2.5271       7
                                                 2.4233       8
                                                 2.4551       3
                                                 2.4679       4
                                                 2.4603       6
    2    Si                  2.1          6
                                                 1.8163       4
                                                 1.8162       4
                                                 1.8162       4
                                                 1.7683       3
                                                 1.7684       3
                                                 1.7684       3
    3    O                   3.264        8
                                                 2.4683       3
                                                 2.4683       3
                                                 3.0359       4
                                                 3.0843       7
                                                 2.5958       4
                                                 2.6151       4
                                                 2.9267       6
                                                 2.9398       8
    4    O                   3.264        8
                                                 3.0562       7
                                                 3.0359       3
                                                 2.4532       4
                                                 2.4532       4
                                                 2.5958       3
                                                 2.6152       3
                                                 2.9679       5
                                                 2.9412       6
    5    O                   3.264        5
                                                 3.192        7
                                                 2.6775      13
                                                 2.7397      11
                                                 2.968        4
                                                 3.0035       6
    6    O                   3.264        6
                                                 2.8586      10
                                                 2.9267       3
                                                 2.9414       4
                                                 3.0033       5
                                                 2.9233       7
                                                 3.1276       8
    7    O                   3.264        7
                                                 3.0562       4
                                                 3.192        5
                                                 3.0519       8
                                                 3.0843       3
                                                 2.9232       6
                                                 2.8142      11
                                                 2.7113      13
    8    O                   3.264        5
                                                 3.0519       7
                                                 2.7955      11
                                                 2.9397       3
                                                 3.1278       6
                                                 2.7642      13
    9   S    ,S              1.98         4
                                                 1.5158      10
                                                 1.4392      11
                                                 1.439       11
                                                 1.4391      11
   10    O                   3.264        6
                                                 2.4083      11
                                                 2.4081      11
                                                 2.4082      11
                                                 2.8586       6
                                                 2.8586       6
                                                 2.8586       6
   11    O                   3.264        6
                                                 2.7955       8
                                                 2.4083      10
                                                 2.3548      11
                                                 2.3548      11
                                                 2.7397       5
                                                 2.8143       7
   12   C    ,S              1.98         3
                                                 1.4977      13
                                                 1.4978      13
                                                 1.4979      13
   13    O                   3.264        5
                                                 2.6775       5
                                                 2.3246      13
                                                 2.3246      13
                                                 2.7114       7
                                                 2.7642       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   1   0   0  4.609   9.217   0.052  306.82    6       86.0     1108.6
    2   1   0   1  6.263  12.525   0.071  165.1    12       12.2       24.0
    3   1   1   0  8.0    15.999   0.09   100.32    6       93.1      425.5
    4   0   0   2  8.486  16.972   0.096   88.9     2       25.3        9.2
    5   1   1   1  9.063  18.125   0.102   77.68   12       39.0      115.6
    6   2   0   0  9.247  18.494   0.104   74.52    6       30.6       34.0
    7   1   0   2  9.673  19.346   0.109   67.92   12       60.5      242.9
    8   2   0   1 10.185  20.37    0.115   61.05   12       20.6       25.4
    9   1   1   2 11.703  23.406   0.132   45.73   12      103.1      475.2
   10   1   2   0 12.274  24.547   0.138   41.38    6       12.9        3.4
   11   2   1   0 12.274  24.547   0.138   41.38    6       33.8       23.2
   12   2   0   2 12.602  25.203   0.142   39.15   12       58.8      132.5
   13   1   2   1 13.004  26.008   0.146   36.64   12       45.5       74.0
   14   2   1   1 13.004  26.008   0.146   36.64   12       72.1      186.2
   15   1   0   3 13.62   27.24    0.153   33.22   12       24.3       19.1
   16   3   0   0 13.948  27.896   0.156   31.59    6       86.8      116.3
   17   3   0   1 14.601  29.201   0.164   28.65   12       19.2       10.3
   18   1   2   2 14.998  29.995   0.168   27.06   12        6.3        1.0
   19   2   1   2 14.998  29.995   0.168   27.06   12        3.6        0.3
   20   1   1   3 15.157  30.314   0.17    26.45   12       32.5       27.3
   21   2   0   3 15.874  31.749   0.178   23.94   12        8.3        1.6
   22   2   2   0 16.161  32.321   0.181   23.04    6       29.4        9.7
   23   3   0   2 16.417  32.834   0.183   22.27   12      118.4      305.0
   24   2   2   1 16.735  33.47    0.187   21.36   12       11.0        2.5
   25   1   3   0 16.84   33.679   0.188   21.07    6       43.1       19.1
   26   3   1   0 16.84   33.679   0.188   21.07    6       24.2        6.0
   27   0   0   4 17.166  34.331   0.192   20.21    2      169.0       94.0
   28   1   3   1 17.394  34.788   0.194   19.63   12       61.2       71.9
   29   3   1   1 17.394  34.788   0.194   19.63   12       37.4       26.9
   30   1   0   4 17.811  35.622   0.199   18.64   12       12.6        2.9
   31   1   2   3 17.872  35.745   0.199   18.5    12      106.0      203.1
   32   2   1   3 17.872  35.745   0.199   18.5    12       69.2       86.7
   33   2   2   2 18.363  36.725   0.204   17.44   12       20.7        7.3
   34   4   0   0 18.747  37.494   0.209   16.66    6       20.5        3.4
   35   1   3   2 18.973  37.945   0.211   16.23   12       31.5       15.7
   36   3   1   2 18.973  37.945   0.211   16.23   12       53.4       45.2
   37   1   1   4 19.044  38.089   0.212   16.09   12       21.4        7.2
   38   3   0   3 19.102  38.205   0.212   15.98   12        1.7        0.0
   39   4   0   1 19.254  38.507   0.214   15.71   12        4.6        0.3
   40   2   0   4 19.636  39.272   0.218   15.04   12       50.3       37.1
   41   2   3   0 20.501  41.002   0.227   13.66    6       46.6       14.5
   42   3   2   0 20.501  41.002   0.227   13.66    6       86.3       49.7
   43   4   0   2 20.711  41.421   0.23    13.35   12       51.3       34.3
   44   2   2   3 20.831  41.663   0.231   13.18   12      152.8      300.7
   45   2   3   1 20.972  41.944   0.232   12.99   12       86.5       94.9
   46   3   2   1 20.972  41.944   0.232   12.99   12       25.6        8.3
   47   1   2   4 21.329  42.658   0.236   12.5    12        8.2        0.8
   48   2   1   4 21.329  42.658   0.236   12.5    12       16.6        3.3
   49   1   3   3 21.382  42.764   0.237   12.43   12       82.8       83.3
   50   3   1   3 21.382  42.764   0.237   12.43   12       78.4       74.7
   51   1   4   0 21.604  43.209   0.239   12.15    6       20.3        2.4
   52   4   1   0 21.604  43.209   0.239   12.15    6       51.6       15.8
   53   1   4   1 22.056  44.113   0.244   11.6    12       22.6        5.8
   54   4   1   1 22.056  44.113   0.244   11.6    12       20.9        4.9
   55   1   0   5 22.183  44.366   0.245   11.45   12       38.8       16.9
   56   2   3   2 22.336  44.673   0.247   11.27   12       73.6       59.7
   57   3   2   2 22.336  44.673   0.247   11.27   12        8.5        0.8
   58   3   0   4 22.399  44.799   0.247   11.2    12       12.1        1.6
   59   4   0   3 22.969  45.939   0.253   10.58   12       48.5       24.3
   60   1   1   5 23.222  46.444   0.256   10.32   12       52.2       27.5
   61   1   4   2 23.37   46.74    0.257   10.18   12       24.9        6.2
   62   4   1   2 23.37   46.74    0.257   10.18   12       70.5       49.4
   63   5   0   0 23.687  47.373   0.261    9.87    6      138.3       92.3
   64   2   0   5 23.728  47.456   0.261    9.83   12       14.6        2.0
   65   2   2   4 23.933  47.867   0.263    9.64   12       35.9       12.2
   66   5   0   1 24.108  48.216   0.265    9.48   12       15.1        2.1
   67   1   3   4 24.428  48.857   0.268    9.2    12       16.6        2.5
   68   3   1   4 24.428  48.857   0.268    9.2    12       45.0       18.2
   69   2   3   3 24.476  48.952   0.269    9.16   12       25.3        5.8
   70   3   2   3 24.476  48.952   0.269    9.16   12       20.3        3.7
   71   3   3   0 24.677  49.353   0.271    8.99    6       36.9        6.0
   72   3   3   1 25.085  50.17    0.275    8.66   12       92.9       73.1
   73   2   4   0 25.161  50.321   0.276    8.6     6       14.3        0.9
   74   4   2   0 25.161  50.321   0.276    8.6     6       40.6        6.9
   75   1   2   5 25.2    50.4     0.276    8.57   12       59.5       29.7
   76   2   1   5 25.2    50.4     0.276    8.57   12       67.3       37.9
   77   5   0   2 25.339  50.679   0.278    8.47   12       51.6       22.0
   78   1   4   3 25.443  50.886   0.279    8.39   12       10.6        0.9
   79   4   1   3 25.443  50.886   0.279    8.39   12       28.1        6.5
   80   2   4   1 25.564  51.127   0.28     8.3    12       55.6       25.1
   81   4   2   1 25.564  51.127   0.28     8.3    12       37.9       11.6
   82   4   0   4 25.871  51.742   0.283    8.08   12       42.3       14.1
   83   3   0   5 26.147  52.295   0.286    7.88   12       30.7        7.3
   84   0   0   6 26.276  52.553   0.287    7.79    2      152.7       29.6
   85   3   3   2 26.283  52.566   0.287    7.79   12       83.5       53.0
   86   1   5   0 26.574  53.148   0.29     7.6     6       12.6        0.6
   87   5   1   0 26.574  53.148   0.29     7.6     6       48.1        8.6
   88   1   0   6 26.739  53.479   0.292    7.49   12       64.6       30.6
   89   2   4   2 26.746  53.492   0.292    7.49   12        9.7        0.7
   90   4   2   2 26.746  53.492   0.292    7.49   12       20.1        2.9
   91   1   5   1 26.962  53.924   0.294    7.35   12       45.2       14.7
   92   5   1   1 26.962  53.924   0.294    7.35   12       11.6        1.0
   93   2   3   4 27.258  54.516   0.297    7.17   12        8.4        0.5
   94   3   2   4 27.258  54.516   0.297    7.17   12        6.0        0.2
   95   5   0   3 27.302  54.604   0.298    7.14   12       14.0        1.4
   96   2   2   5 27.525  55.05    0.3      7.01   12        5.9        0.2
   97   1   1   6 27.649  55.299   0.301    6.94   12       72.9       36.1
   98   1   3   5 27.974  55.948   0.304    6.76   12       68.8       31.3
   99   3   1   5 27.974  55.948   0.304    6.76   12       53.6       19.0
  100   2   0   6 28.097  56.194   0.306    6.69   12       22.4        3.3
  101   1   5   2 28.103  56.207   0.306    6.69   12       44.7       13.1
  102   5   1   2 28.103  56.207   0.306    6.69   12       51.7       17.5
  103   1   4   4 28.157  56.313   0.306    6.66   12       70.5       32.3
  104   4   1   4 28.157  56.313   0.306    6.66   12       96.2       60.2
  105   3   3   3 28.2    56.399   0.307    6.64   12        7.0        0.3
  106   2   4   3 28.641  57.283   0.311    6.41   12       14.5        1.3
  107   4   2   3 28.641  57.283   0.311    6.41   12       27.5        4.7
  108   6   0   0 28.822  57.643   0.313    6.32    6      129.6       51.9
  109   6   0   1 29.189  58.379   0.317    6.14   12        2.5        0.0
  110   3   4   0 29.257  58.515   0.317    6.11    6       39.5        4.7
  111   4   3   0 29.257  58.515   0.317    6.11    6       52.4        8.2
  112   4   0   5 29.293  58.586   0.318    6.09   12       12.1        0.9
  113   1   2   6 29.413  58.825   0.319    6.04   12       15.0        1.3
  114   2   1   6 29.413  58.825   0.319    6.04   12        8.8        0.5
  115   3   4   1 29.622  59.243   0.321    5.94   12       57.5       19.2
  116   4   3   1 29.622  59.243   0.321    5.94   12       24.9        3.6
  117   5   0   4 29.9    59.801   0.324    5.82   12      117.0       77.8
  118   1   5   3 29.942  59.884   0.324    5.8    12       22.7        2.9
  119   5   1   3 29.942  59.884   0.324    5.8    12       31.1        5.5
  120   2   5   0 30.117  60.234   0.326    5.72    6       18.2        0.9
  121   5   2   0 30.117  60.234   0.326    5.72    6        6.2        0.1
  122   3   0   6 30.27   60.539   0.327    5.66   12       33.8        6.3
  123   6   0   2 30.276  60.552   0.327    5.66   12       41.1        9.3
  124   2   5   1 30.475  60.95    0.329    5.57   12       17.1        1.6
  125   5   2   1 30.475  60.95    0.329    5.57   12       21.5        2.5
  126   2   3   5 30.576  61.152   0.33     5.53   12       36.7        7.3
  127   3   2   5 30.576  61.152   0.33     5.53   12       34.7        6.5
  128   3   4   2 30.699  61.398   0.331    5.48   12       32.5        5.7
  129   4   3   2 30.699  61.398   0.331    5.48   12        5.5        0.2
  130   3   3   4 30.749  61.498   0.332    5.46   12       15.4        1.3
  131   2   4   4 31.168  62.337   0.336    5.3    12       15.4        1.2
  132   4   2   4 31.168  62.337   0.336    5.3    12       57.0       16.9
  133   1   4   5 31.414  62.828   0.338    5.21   12       56.9       16.5
  134   4   1   5 31.414  62.828   0.338    5.21   12       16.2        1.3
  135   1   0   7 31.513  63.027   0.339    5.18   12       23.1        2.7
  136   2   2   6 31.529  63.058   0.339    5.17   12       84.5       36.1
  137   2   5   2 31.535  63.07    0.339    5.17   12       62.1       19.5
  138   5   2   2 31.535  63.07    0.339    5.17   12       26.5        3.6
  139   1   6   0 31.794  63.589   0.342    5.08    6       17.0        0.7
  140   6   1   0 31.794  63.589   0.342    5.08    6       33.6        2.8
  141   1   3   6 31.942  63.885   0.343    5.03   12       36.7        6.6
  142   3   1   6 31.942  63.885   0.343    5.03   12       20.7        2.1
  143   6   0   3 32.037  64.075   0.344    4.99   12       14.1        1.0
  144   1   6   1 32.142  64.283   0.345    4.96   12       11.2        0.6
  145   6   1   1 32.142  64.283   0.345    4.96   12       16.1        1.3
  146   1   1   7 32.338  64.675   0.347    4.89   12        9.2        0.4
  147   1   5   4 32.408  64.815   0.348    4.87   12       32.8        5.1
  148   5   1   4 32.408  64.815   0.348    4.87   12       36.1        6.2
  149   3   4   3 32.447  64.894   0.348    4.86   12       38.8        7.2
  150   4   3   3 32.447  64.894   0.348    4.86   12       13.1        0.8
  151   2   0   7 32.745  65.491   0.351    4.76   12        9.7        0.4
  152   5   0   5 33.054  66.108   0.354    4.67   12        9.7        0.4
  153   4   0   6 33.166  66.331   0.355    4.63   12       12.0        0.7
  154   1   6   2 33.171  66.343   0.355    4.63   12       30.6        4.2
  155   6   1   2 33.171  66.343   0.355    4.63   12       45.4        9.4
  156   2   5   3 33.259  66.518   0.356    4.61   12       46.7        9.8
  157   5   2   3 33.259  66.518   0.356    4.61   12       59.6       16.0
  158   4   4   0 33.825  67.65    0.361    4.45    6        9.5        0.2
  159   3   3   5 33.858  67.716   0.362    4.44   12       66.2       19.0
  160   1   2   7 33.954  67.907   0.363    4.41   12       49.2       10.5
  161   2   1   7 33.954  67.907   0.363    4.41   12       18.0        1.4
  162   4   4   1 34.162  68.323   0.364    4.36   12       34.8        5.1
  163   3   5   0 34.224  68.448   0.365    4.34    6       40.2        3.4
  164   5   3   0 34.224  68.448   0.365    4.34    6        2.6        0.0
  165   7   0   0 34.224  68.448   0.365    4.34    6       20.0        0.8
  166   2   4   5 34.257  68.514   0.365    4.33   12       27.5        3.2
  167   4   2   5 34.257  68.514   0.365    4.33   12       12.6        0.7
  168   2   3   6 34.367  68.733   0.366    4.3    12       49.1       10.1
  169   3   2   6 34.367  68.733   0.366    4.3    12       33.8        4.8
  170   6   0   4 34.42   68.839   0.367    4.29   12       30.1        3.8
  171   3   5   1 34.559  69.117   0.368    4.25   12       17.4        1.3
  172   5   3   1 34.559  69.117   0.368    4.25   12       23.3        2.3
  173   7   0   1 34.559  69.117   0.368    4.25   12        9.2        0.4
  174   3   0   7 34.748  69.495   0.37     4.21   12        8.7        0.3
  175   3   4   4 34.815  69.631   0.371    4.19   12        6.0        0.1
  176   4   3   4 34.815  69.631   0.371    4.19   12        5.6        0.1
  177   1   6   3 34.854  69.707   0.371    4.18   12       23.8        2.3
  178   6   1   3 34.854  69.707   0.371    4.18   12        3.5        0.1
  179   1   4   6 35.156  70.312   0.374    4.11   12       41.5        6.9
  180   4   1   6 35.156  70.312   0.374    4.11   12       10.8        0.5
  181   4   4   2 35.162  70.324   0.374    4.11   12       50.6       10.3
  182   2   6   0 35.408  70.815   0.376    4.05    6       19.4        0.7
  183   6   2   0 35.408  70.815   0.376    4.05    6       10.3        0.2
  184   1   5   5 35.44   70.88    0.376    4.04   12       29.3        3.4
  185   5   1   5 35.44   70.88    0.376    4.04   12       21.3        1.8
  186   3   5   2 35.554  71.108   0.377    4.02   12        6.9        0.2
  187   5   3   2 35.554  71.108   0.377    4.02   12       25.2        2.5
  188   7   0   2 35.554  71.108   0.377    4.02   12        9.6        0.4
  189   2   5   4 35.601  71.201   0.378    4.01   12       25.9        2.6
  190   5   2   4 35.601  71.201   0.378    4.01   12       12.3        0.6
  191   2   6   1 35.737  71.475   0.379    3.98   12       49.9        9.7
  192   6   2   1 35.737  71.475   0.379    3.98   12       72.6       20.5
  193   2   2   7 35.924  71.847   0.381    3.94   12       27.9        3.0
  194   0   0   8 36.176  72.352   0.383    3.88    2      104.1        6.9
  195   1   3   7 36.312  72.624   0.384    3.85   12       16.3        1.0
  196   3   1   7 36.312  72.624   0.384    3.85   12       37.9        5.4
  197   1   0   8 36.563  73.127   0.387    3.8    12       58.8       12.8
  198   5   0   6 36.713  73.426   0.388    3.77   12       65.9       16.0
  199   2   6   2 36.719  73.438   0.388    3.77   12       23.6        2.1
  200   6   2   2 36.719  73.438   0.388    3.77   12       46.7        8.1
  201   4   4   3 36.802  73.605   0.389    3.76   12       75.5       20.9
  202   1   6   4 37.15   74.3     0.392    3.69   12       29.2        3.1
  203   6   1   4 37.15   74.3     0.392    3.69   12       19.7        1.4
  204   3   5   3 37.187  74.374   0.392    3.69   12       26.0        2.4
  205   5   3   3 37.187  74.374   0.392    3.69   12       36.2        4.7
  206   7   0   3 37.187  74.374   0.392    3.69   12        8.3        0.2
  207   1   1   8 37.333  74.667   0.394    3.66   12       38.1        5.2
  208   1   7   0 37.345  74.689   0.394    3.66    6       45.5        3.7
  209   7   1   0 37.345  74.689   0.394    3.66    6       46.2        3.8
  210   6   0   5 37.376  74.752   0.394    3.65   12       13.7        0.7
  211   4   0   7 37.468  74.936   0.395    3.63   12       49.0        8.5
  212   3   3   6 37.482  74.964   0.395    3.63   12       43.5        6.7
  213   1   7   1 37.668  75.335   0.397    3.6    12       63.2       14.1
  214   7   1   1 37.668  75.335   0.397    3.6    12       46.5        7.6
  215   2   0   8 37.716  75.433   0.397    3.59   12       14.0        0.7
  216   3   4   5 37.759  75.518   0.397    3.58   12       26.7        2.5
  217   4   3   5 37.759  75.518   0.397    3.58   12       15.7        0.9
  218   2   4   6 37.864  75.729   0.398    3.57   12       10.8        0.4
  219   4   2   6 37.864  75.729   0.398    3.57   12        7.9        0.2
  220   2   6   3 38.333  76.667   0.403    3.49   12       36.7        4.6
  221   6   2   3 38.333  76.667   0.403    3.49   12       30.5        3.2
  222   2   5   5 38.52   77.041   0.404    3.46   12       17.2        1.0
  223   5   2   5 38.52   77.041   0.404    3.46   12       32.2        3.5
  224   2   3   7 38.611  77.222   0.405    3.45   12       36.7        4.5
  225   3   2   7 38.611  77.222   0.405    3.45   12       78.0       20.5
  226   1   7   2 38.631  77.261   0.405    3.44   12       78.8       20.9
  227   7   1   2 38.631  77.261   0.405    3.44   12       34.9        4.1
  228   1   2   8 38.857  77.714   0.407    3.41   12        6.0        0.1
  229   2   1   8 38.857  77.714   0.407    3.41   12        7.4        0.2
  230   4   5   0 38.868  77.736   0.407    3.41    6        4.7        0.0
  231   5   4   0 38.868  77.736   0.407    3.41    6       25.8        1.1
  232   1   5   6 39.004  78.008   0.409    3.39   12       20.3        1.4
  233   5   1   6 39.004  78.008   0.409    3.39   12       51.2        8.7
  234   4   4   4 39.055  78.109   0.409    3.38   12       34.8        4.0
  235   4   5   1 39.187  78.374   0.41     3.36   12       14.4        0.7
  236   5   4   1 39.187  78.374   0.41     3.36   12       22.8        1.7
  237   1   4   7 39.368  78.735   0.412    3.34   12       22.0        1.6
  238   4   1   7 39.368  78.735   0.412    3.34   12       30.3        3.0
  239   3   5   4 39.432  78.864   0.412    3.33   12        6.6        0.1
  240   5   3   4 39.432  78.864   0.412    3.33   12        3.3        0.0
  241   7   0   4 39.432  78.864   0.412    3.33   12       25.1        2.0
  242   3   0   8 39.612  79.225   0.414    3.3    12       24.1        1.9
  243   3   6   0 39.623  79.246   0.414    3.3     6      138.9       31.2
  244   6   3   0 39.623  79.246   0.414    3.3     6       59.8        5.8
  245   3   6   1 39.94   79.881   0.417    3.26   12       25.9        2.1
  246   6   3   1 39.94   79.881   0.417    3.26   12       53.7        9.2
  247   8   0   0 39.999  79.998   0.417    3.25    6       28.7        1.3
  248   1   6   5 40.03   80.06    0.418    3.25   12        9.6        0.3
  249   6   1   5 40.03   80.06    0.418    3.25   12        9.6        0.3
  250   4   5   2 40.139  80.279   0.418    3.24   12       45.7        6.6
  251   5   4   2 40.139  80.279   0.418    3.24   12       10.2        0.3
  252   1   7   3 40.221  80.441   0.419    3.23   12       21.9        1.5
  253   7   1   3 40.221  80.441   0.419    3.23   12        2.3        0.0
  254   8   0   1 40.316  80.631   0.42     3.22   12       35.0        3.9
  255   2   6   4 40.559  81.118   0.422    3.19   12       31.9        3.2
  256   6   2   4 40.559  81.118   0.422    3.19   12       34.5        3.7
  257   2   2   8 40.738  81.476   0.424    3.17   12       28.0        2.4
  258   5   0   7 40.869  81.738   0.425    3.15   12       20.7        1.3
  259   6   0   6 40.883  81.766   0.425    3.15   12       22.7        1.6
  260   3   6   2 40.888  81.777   0.425    3.15   12       44.2        6.0
  261   6   3   2 40.888  81.777   0.425    3.15   12       58.0       10.4
  262   1   3   8 41.112  82.223   0.427    3.13   12       13.3        0.5
  263   3   1   8 41.112  82.223   0.427    3.13   12       12.0        0.4
  264   2   7   0 41.122  82.245   0.427    3.12    6       16.4        0.4
  265   7   2   0 41.122  82.245   0.427    3.12    6       29.4        1.3
  266   3   4   6 41.256  82.512   0.428    3.11   12       36.7        4.1
  267   4   3   6 41.256  82.512   0.428    3.11   12       26.9        2.2
  268   8   0   2 41.262  82.523   0.428    3.11   12        6.7        0.1
  269   2   7   1 41.437  82.874   0.43     3.09   12       32.7        3.2
  270   7   2   1 41.437  82.874   0.43     3.09   12       39.4        4.7
  271   3   3   7 41.615  83.23    0.431    3.07   12       53.1        8.5
  272   4   5   3 41.715  83.43    0.432    3.07   12       34.3        3.5
  273   5   4   3 41.715  83.43    0.432    3.07   12        9.4        0.3
  274   4   4   5 41.898  83.797   0.433    3.05   12       25.8        2.0
  275   1   0   9 41.982  83.964   0.434    3.04   12        6.3        0.1
  276   2   4   7 41.987  83.975   0.434    3.04   12       70.3       14.7
  277   4   2   7 41.987  83.975   0.434    3.04   12       21.3        1.4
  278   2   5   6 42.001  84.002   0.434    3.04   12       73.4       16.0
  279   5   2   6 42.001  84.002   0.434    3.04   12       55.5        9.1
  280   4   0   8 42.229  84.458   0.436    3.02   12       29.1        2.5
  281   3   5   5 42.27   84.54    0.437    3.01   12       22.3        1.5
  282   5   3   5 42.27   84.54    0.437    3.01   12       14.8        0.6
  283   7   0   5 42.27   84.54    0.437    3.01   12       17.4        0.9
  284   2   7   2 42.378  84.756   0.438    3.0    12       17.7        0.9
  285   7   2   2 42.378  84.756   0.438    3.0    12       26.2        2.0
  286   1   7   4 42.423  84.845   0.438    3.0    12        6.5        0.1
  287   7   1   4 42.423  84.845   0.438    3.0    12        7.5        0.2
  288   3   6   3 42.459  84.917   0.438    3.0    12        1.6        0.0
  289   6   3   3 42.459  84.917   0.438    3.0    12       25.7        1.9
  290   1   1   9 42.725  85.45    0.44     2.98   12        7.5        0.2
  291   8   0   3 42.83   85.66    0.441    2.97   12        9.8        0.3
  292   2   0   9 43.096  86.192   0.443    2.95   12       10.7        0.3
  293   1   5   7 43.101  86.202   0.444    2.95   12       11.0        0.4
  294   5   1   7 43.101  86.202   0.444    2.95   12       53.5        8.2
  295   2   3   8 43.342  86.684   0.446    2.93   12       40.4        4.7
  296   3   2   8 43.342  86.684   0.446    2.93   12       11.7        0.4
  297   1   8   0 43.353  86.705   0.446    2.93    6       17.5        0.4
  298   8   1   0 43.353  86.705   0.446    2.93    6       66.4        6.3
  299   2   6   5 43.383  86.766   0.446    2.93   12       56.6        9.2
  300   6   2   5 43.383  86.766   0.446    2.93   12       70.0       14.0
  301   1   6   6 43.485  86.971   0.447    2.92   12       20.4        1.2
  302   6   1   6 43.485  86.971   0.447    2.92   12        1.5        0.0
  303   1   8   1 43.665  87.33    0.448    2.91   12       28.9        2.4
  304   8   1   1 43.665  87.33    0.448    2.91   12       25.3        1.8
  305   4   5   4 43.905  87.811   0.45     2.89   12       40.7        4.7
  306   5   4   4 43.905  87.811   0.45     2.89   12       33.9        3.2
  307   2   7   3 43.941  87.883   0.45     2.89   12       36.3        3.7
  308   7   2   3 43.941  87.883   0.45     2.89   12       65.4       12.1
  309   1   4   8 44.082  88.165   0.452    2.88   12       60.3       10.2
  310   4   1   8 44.082  88.165   0.452    2.88   12       87.7       21.6
  311   5   5   0 44.093  88.186   0.452    2.88    6       69.1        6.7
  312   1   2   9 44.207  88.413   0.453    2.87   12       36.2        3.7
  313   2   1   9 44.207  88.413   0.453    2.87   12       63.3       11.2
  314   5   5   1 44.405  88.81    0.454    2.86   12       25.0        1.8
  315   4   6   0 44.463  88.926   0.455    2.86    6       14.9        0.3
  316   6   4   0 44.463  88.926   0.455    2.86    6        2.1        0.0
  317   1   8   2 44.601  89.202   0.456    2.85   12       27.8        2.1
  318   8   1   2 44.601  89.202   0.456    2.85   12       32.0        2.9
  319   3   6   4 44.645  89.291   0.456    2.85   12       81.7       18.6
  320   6   3   4 44.645  89.291   0.456    2.85   12       14.0        0.5
  321   4   6   1 44.775  89.55    0.457    2.84   12       24.2        1.6
  322   6   4   1 44.775  89.55    0.457    2.84   12       13.5        0.5
  323   3   0   9 44.947  89.893   0.459    2.83   12       19.8        1.1
  324   6   0   7 44.952  89.904   0.459    2.83   12       19.2        1.0


  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   4.609   9.217  9.5869      1108.6    100.0    100.0     5.6
    2   1   0   1   6.263  12.525  7.06123       24.0      2.2      2.2     5.6
    3   1   1   0   8.0    15.999  5.535        425.5     38.4     38.2     5.6
    4   1   1   1   9.063  18.125  4.8902       115.6     10.4     10.4     5.6
    5   2   0   0   9.247  18.494  4.79345       34.0      3.1      3.1     5.6
    6   1   0   2   9.673  19.346  4.58437      242.9     21.9     21.8     5.6
    7   2   0   1  10.185  20.37   4.3562        25.4      2.3      2.3     5.6
    8   1   1   2  11.703  23.406  3.79752      475.2     42.9     42.5     5.6
    9   2   1   0  12.274  24.547  3.62351       26.5      2.4      2.4     5.6
   10   2   0   2  12.602  25.203  3.53062      132.5     11.9     11.8     5.6
   11   2   1   1  13.004  26.008  3.42317      260.2     23.5     23.2     5.6
   12   1   0   3  13.62   27.24   3.27107       19.1      1.7      1.7     5.6
   13   3   0   0  13.948  27.896  3.19563      116.3     10.5     10.4     5.6
   14   1   1   3  15.157  30.314  2.94603       27.3      2.5      2.4     5.6
   15   3   0   2  16.417  32.834  2.72545      305.0     27.5     27.1     5.6
   16   1   3   0  16.84   33.679  2.65893       25.1      2.3      2.2     5.7
   17   0   0   4  17.166  34.331  2.60992       94.0      8.5      8.3     5.7
   18   1   3   1  17.394  34.788  2.57667       98.8      8.9      8.7     5.7
   19   1   2   3  17.872  35.745  2.50989      289.8     26.1     25.6     5.7
   20   3   1   2  18.973  37.945  2.36925       60.9      5.5      5.4     5.7
   21   2   0   4  19.636  39.272  2.29218       37.1      3.4      3.3     5.7
   22   3   2   0  20.501  41.002  2.19939       64.2      5.8      5.7     5.7
   23   4   0   2  20.711  41.421  2.1781        34.3      3.1      3.0     5.7
   24   2   2   3  20.831  41.663  2.16603      300.7     27.1     26.5     5.7
   25   2   3   1  20.972  41.944  2.15214      103.2      9.3      9.1     5.7
   26   1   3   3  21.382  42.764  2.11278      158.0     14.2     13.9     5.7
   27   4   1   0  21.604  43.209  2.09203       18.2      1.6      1.6     5.7
   28   1   0   5  22.183  44.366  2.04012       16.9      1.5      1.5     5.7
   29   2   3   2  22.336  44.673  2.02682       60.5      5.5      5.3     5.7
   30   4   0   3  22.969  45.939  1.97386       24.3      2.2      2.1     5.7
   31   1   1   5  23.222  46.444  1.95357       27.5      2.5      2.4     5.7
   32   4   1   2  23.37   46.74   1.94188       55.6      5.0      4.9     5.7
   33   5   0   0  23.687  47.373  1.91738       92.3      8.3      8.1     5.7
   34   2   2   4  23.933  47.867  1.89876       12.2      1.1      1.1     5.7
   35   3   1   4  24.428  48.857  1.86258       20.6      1.9      1.8     5.7
   36   3   3   1  25.085  50.17   1.81685       73.1      6.6      6.4     5.7
   37   2   1   5  25.2    50.4    1.80909       67.6      6.1      5.9     5.8
   38   5   0   2  25.339  50.679  1.7998        22.0      2.0      1.9     5.8
   39   2   4   1  25.564  51.127  1.78507       36.7      3.3      3.2     5.8
   40   4   0   4  25.871  51.742  1.76531       14.1      1.3      1.2     5.8
   41   3   3   2  26.283  52.566  1.73953       82.6      7.5      7.2     5.8
   42   1   0   6  26.739  53.479  1.71198       34.2      3.1      3.0     5.8
   43   1   5   1  26.962  53.924  1.69891       15.6      1.4      1.4     5.8
   44   1   1   6  27.649  55.299  1.65987       36.1      3.3      3.1     5.8
   45   1   3   5  27.974  55.948  1.64215       50.3      4.5      4.4     5.8
   46   5   1   2  28.103  56.207  1.63519       33.8      3.1      2.9     5.8
   47   4   1   4  28.157  56.313  1.63235       92.6      8.4      8.0     5.8
   48   6   0   0  28.822  57.643  1.59782       51.9      4.7      4.5     5.8
   49   4   3   0  29.257  58.515  1.57608       12.9      1.2      1.1     5.8
   50   3   4   1  29.622  59.243  1.55842       22.8      2.1      2.0     5.8
   51   5   0   4  29.9    59.801  1.54521       77.8      7.0      6.7     5.8
   52   6   0   2  30.276  60.552  1.52784       15.6      1.4      1.3     5.8
   53   2   3   5  30.576  61.152  1.51426       13.8      1.2      1.2     5.8
   54   4   2   4  31.168  62.337  1.48831       18.1      1.6      1.6     5.8
   55   1   4   5  31.414  62.828  1.47784       17.8      1.6      1.5     5.9
   56   5   2   2  31.535  63.07   1.47276       61.8      5.6      5.3     5.9
   57   5   1   4  32.408  64.815  1.43725       11.3      1.0      1.0     5.9
   58   6   1   2  33.171  66.343  1.40781       13.6      1.2      1.2     5.9
   59   5   2   3  33.259  66.518  1.40454       25.8      2.3      2.2     5.9
   60   3   3   5  33.858  67.716  1.38256       19.0      1.7      1.6     5.9
   61   1   2   7  33.954  67.907  1.37914       11.8      1.1      1.0     5.9
   62   2   3   6  34.367  68.733  1.36457       14.9      1.3      1.3     5.9
   63   4   4   2  35.162  70.324  1.33755       17.7      1.6      1.5     5.9
   64   6   2   1  35.737  71.475  1.31881       30.2      2.7      2.5     5.9
   65   1   0   8  36.563  73.127  1.29304       12.8      1.2      1.1     6.0
   66   5   0   6  36.713  73.426  1.2885        26.1      2.4      2.2     6.0
   67   4   4   3  36.802  73.605  1.28582       20.9      1.9      1.8     6.0
   68   1   1   8  37.333  74.667  1.27014       12.7      1.1      1.1     6.0
   69   4   0   7  37.468  74.936  1.26625       15.3      1.4      1.3     6.0
   70   1   7   1  37.668  75.335  1.26053       21.7      2.0      1.8     6.0
   71   1   7   2  38.631  77.261  1.23383       50.1      4.5      4.2     6.0
   72   6   3   0  39.623  79.246  1.20784       38.8      3.5      3.2     6.0
   73   6   3   1  39.94   79.881  1.19983       11.3      1.0      0.9     6.0
   74   6   3   2  40.888  81.777  1.17674       19.3      1.7      1.6     6.1
   75   2   5   6  42.001  84.002  1.15114       41.2      3.7      3.4     6.1
   76   6   2   5  43.383  86.766  1.12143       35.0      3.2      2.9     6.1
   77   7   2   3  43.941  87.883  1.11004       15.8      1.4      1.3     6.2
   78   4   1   8  44.082  88.165  1.10721       38.6      3.5      3.1     6.2
   79   2   1   9  44.207  88.413  1.10474       14.9      1.3      1.2     6.2
   80   3   6   4  44.645  89.291  1.09615       19.1      1.7      1.6     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)