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

3, at 413'K

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


Hexagonal  P 6(3)  Z = 2

P6(3)

26 .8 .10

Ref.Str.:

         Martucci A., Cruciani G. (2006)

         * Phys. Chem. Minerals, 33, 723-731

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =  11.0825   alpha =   90.0 
             b =  11.0825   beta  =   90.0 
             c =  10.4447   gamma =  120.0 

    Unit cell volume (cub. angs.) =  1110.97

    Molar volume ( cub.cm/mol.) =   334.59

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

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

   1 0.1975  0.9909  0.231    0.0    Ca    = 1.00
   2 0.0     0.0     0.9975   0.0    Si    = 1.00
   3 0.3333  0.6667  0.449    0.0    C     = 1.00
   4 0.3333  0.6667  0.977    0.0    S     = 1.00
   5 0.2085  0.6272  0.456    0.0    O     = 1.00
   6 0.1954  0.6296  0.031    0.0    O     = 1.00
   7 0.3333  0.6667  0.832    0.0    O     = 1.00
   8 0.1211  0.1232  0.08     0.0    OH    = 1.00
   9 0.1465  0.134   0.372    0.0    OH    = 1.00
  10 0.3927  0.2367  0.226    0.0    H(2)O = 0.98, H(2)O = 0.0 
  11 0.2555  0.408   0.242    0.0    H(2)O = 0.96, H(2)O = 0.0 
  12 0.9982  0.3297  0.044    0.0    H(2)O = 0.96, H(2)O = 0.0 
  13 0.0208  0.3656  0.39     0.0    H(2)O = 0.99, H(2)O = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1975     0.9909     0.231 
     2       2     0.0        0.0        0.9975
     3       3     0.3333     0.6667     0.449 
     4       4     0.3333     0.6667     0.977 
     5       5     0.2085     0.6272     0.456 
     6       6     0.1954     0.6296     0.031 
     7       7     0.3333     0.6667     0.832 
     8       8     0.1211     0.1232     0.08  
     9       9     0.1465     0.134      0.372 
    10      10     0.3927     0.2367     0.226 
    11      11     0.2555     0.408      0.242 
    12      12     0.9982     0.3297     0.044 
    13      13     0.0208     0.3656     0.39  
    14       1     0.0091     0.2066     0.231 
    15       1     0.7934     0.8025     0.231 
    16       5     0.3728     0.5813     0.456 
    17       5     0.4187     0.7915     0.456 
    18       6     0.3704     0.5658     0.031 
    19       6     0.4342     0.8046     0.031 
    20       8     0.8768     0.9979     0.08  
    21       8     0.0021     0.8789     0.08  
    22       9     0.866      0.0125     0.372 
    23       9     0.9875     0.8535     0.372 
    24      10     0.7633     0.156      0.226 
    25      10     0.844      0.6073     0.226 
    26      11     0.592      0.8475     0.242 
    27      11     0.1525     0.7445     0.242 
    28      12     0.6703     0.6685     0.044 
    29      12     0.3315     0.0018     0.044 
    30      13     0.6344     0.6552     0.39  
    31      13     0.3448     0.9792     0.39  
    32       1     0.8025     0.0091     0.731 
    33       2     0.0        0.0        0.4975
    34       3     0.6667     0.3333     0.949 
    35       4     0.6667     0.3333     0.477 
    36       5     0.7915     0.3728     0.956 
    37       6     0.8046     0.3704     0.531 
    38       7     0.6667     0.3333     0.332 
    39       8     0.8789     0.8768     0.58  
    40       9     0.8535     0.866      0.872 
    41      10     0.6073     0.7633     0.726 
    42      11     0.7445     0.592      0.742 
    43      12     0.0018     0.6703     0.544 
    44      13     0.9792     0.6344     0.89  
    45       1     0.9909     0.7934     0.731 
    46       1     0.2066     0.1975     0.731 
    47       5     0.6272     0.4187     0.956 
    48       5     0.5813     0.2085     0.956 
    49       6     0.6296     0.4342     0.531 
    50       6     0.5658     0.1954     0.531 
    51       8     0.1232     0.0021     0.58  
    52       8     0.9979     0.1211     0.58  
    53       9     0.134      0.9875     0.872 
    54       9     0.0125     0.1465     0.872 
    55      10     0.2367     0.844      0.726 
    56      10     0.156      0.3927     0.726 
    57      11     0.408      0.1525     0.742 
    58      11     0.8475     0.2555     0.742 
    59      12     0.3297     0.3315     0.544 
    60      12     0.6685     0.9982     0.544 
    61      13     0.3656     0.3448     0.89  
    62      13     0.6552     0.0208     0.89  


X-ray density (g/cm cub.)   =      1.84

MU (1/cm) =      86.579    Mass attenuation coefficient (cm**2/g) =     46.981

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

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

    1    Ca                  3.048        8
                                                 2.5682       8
                                                 2.4289       9
                                                 2.492       10
                                                 2.4555       8
                                                 2.5219       9
                                                 2.5213      11
                                                 2.4199      12
                                                 2.3773      13
    2    Si                  2.268        6
                                                 1.6048       8
                                                 1.6048       8
                                                 1.6049       8
                                                 2.0368       9
                                                 2.0367       9
                                                 2.0368       9
    3    C                   2.04         3
                                                 1.227        5
                                                 1.2272       5
                                                 1.227        5
    4    S                   2.148        4
                                                 1.4817       6
                                                 1.5145       7
                                                 1.4819       6
                                                 1.4818       6
    5    O                   3.432        5
                                                 2.679       13
                                                 2.1215       5
                                                 2.1215       5
                                                 2.8067      11
                                                 2.723       12
    6    O                   3.432        6
                                                 2.4895       7
                                                 2.9288      12
                                                 2.3734       6
                                                 2.3734       6
                                                 2.7036      11
                                                 2.8355      13
    7    O                   3.432        6
                                                 2.4895       6
                                                 2.4896       6
                                                 2.4895       6
                                                 2.8879      10
                                                 2.8879      10
                                                 2.8879      10
    8    OH                  3.48        10
                                                 3.0597       9
                                                 3.0301      10
                                                 3.216       11
                                                 3.2173      12
                                                 2.345        8
                                                 2.345        8
                                                 3.2445      12
                                                 2.6864       9
                                                 2.5585       9
                                                 3.2646      13
    9    OH                  3.48         9
                                                 3.0597       8
                                                 2.8214      10
                                                 2.9758      11
                                                 2.7002       9
                                                 2.7002       9
                                                 3.4028      13
                                                 2.5584       8
                                                 2.6865       8
                                                 2.7743      12
   10   H(2)O,H(2)O          3.6          6
                                                 3.0301       8
                                                 2.8214       9
                                                 2.9716      11
                                                 3.0142      12
                                                 3.1377      13
                                                 2.8879       7
   11   H(2)O,H(2)O          3.6          9
                                                 3.5262       5
                                                 3.216        8
                                                 2.9758       9
                                                 2.9716      10
                                                 3.269       12
                                                 2.8555      13
                                                 2.8067       5
                                                 2.7036       6
                                                 3.4701      12
   12   H(2)O,H(2)O          3.6          8
                                                 2.9288       6
                                                 3.2173       8
                                                 3.269       11
                                                 3.2445       8
                                                 3.0142      10
                                                 2.723        5
                                                 2.7742       9
                                                 3.4702      11
   13   H(2)O,H(2)O          3.6          8
                                                 2.679        5
                                                 3.4842       9
                                                 2.8555      11
                                                 3.476        5
                                                 3.4028       9
                                                 3.1377      10
                                                 2.8355       6
                                                 3.2645       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  4.603   9.207   0.052  307.52    6       83.2     1035.8
    2   1   0   1  6.257  12.515   0.071  165.38   12       20.1       65.1
    3   1   1   0  7.99   15.981   0.09   100.56    6       93.7      429.0
    4   0   0   2  8.482  16.964   0.096   88.99    2       22.3        7.1
    5   1   1   1  9.054  18.107   0.102   77.84   12       42.7      138.2
    6   2   0   0  9.237  18.473   0.104   74.7     6       31.5       36.1
    7   1   0   2  9.667  19.334   0.109   68.01   12       60.0      238.4
    8   2   0   1 10.174  20.349   0.115   61.18   12       24.1       34.5
    9   1   1   2 11.694  23.387   0.132   45.8    12      106.1      501.1
   10   1   2   0 12.259  24.519   0.138   41.48    6       33.1       22.1
   11   2   1   0 12.259  24.519   0.138   41.48    6       17.2        6.0
   12   2   0   2 12.591  25.182   0.142   39.22   12       58.3      129.6
   13   1   2   1 12.99   25.98    0.146   36.73   12       65.3      152.1
   14   2   1   1 12.99   25.98    0.146   36.73   12       56.6      114.2
   15   1   0   3 13.612  27.225   0.153   33.26   12       34.0       37.4
   16   3   0   0 13.932  27.864   0.156   31.66    6       83.3      106.7
   17   3   0   1 14.585  29.169   0.163   28.72   12       14.8        6.1
   18   1   2   2 14.983  29.967   0.168   27.11   12       10.4        2.8
   19   2   1   2 14.983  29.967   0.168   27.11   12       23.7       14.8
   20   1   1   3 15.147  30.293   0.17    26.49   12       29.6       22.5
   21   2   0   3 15.863  31.726   0.177   23.98   12       19.0        8.4
   22   2   2   0 16.142  32.284   0.18    23.1     6       29.5        9.7
   23   3   0   2 16.401  32.802   0.183   22.31   12      113.0      277.2
   24   2   2   1 16.716  33.432   0.187   21.41   12       15.9        5.3
   25   1   3   0 16.82   33.64    0.188   21.12    6       16.9        2.9
   26   3   1   0 16.82   33.64    0.188   21.12    6       45.0       20.8
   27   0   0   4 17.157  34.314   0.191   20.23    2      154.2       78.0
   28   1   3   1 17.375  34.749   0.194   19.68   12       39.6       30.0
   29   3   1   1 17.375  34.749   0.194   19.68   12       61.9       73.4
   30   1   0   4 17.801  35.603   0.198   18.67   12       15.3        4.3
   31   1   2   3 17.858  35.715   0.199   18.54   12       84.3      127.9
   32   2   1   3 17.858  35.715   0.199   18.54   12       99.2      177.3
   33   2   2   2 18.344  36.688   0.204   17.48   12       26.3       11.7
   34   4   0   0 18.725  37.45    0.208   16.7     6       12.9        1.3
   35   1   3   2 18.953  37.906   0.211   16.26   12       51.4       41.8
   36   3   1   2 18.953  37.906   0.211   16.26   12       39.8       25.0
   37   1   1   4 19.033  38.065   0.212   16.11   12       24.2        9.1
   38   3   0   3 19.086  38.172   0.212   16.01   12       10.5        1.7
   39   4   0   1 19.232  38.463   0.214   15.75   12       14.8        3.4
   40   2   0   4 19.623  39.247   0.218   15.06   12       53.8       42.3
   41   2   3   0 20.477  40.954   0.227   13.7     6       83.8       46.7
   42   3   2   0 20.477  40.954   0.227   13.7     6       36.2        8.7
   43   4   0   2 20.689  41.377   0.229   13.39   12       56.2       41.1
   44   2   2   3 20.812  41.624   0.231   13.21   12      149.1      285.5
   45   2   3   1 20.948  41.896   0.232   13.02   12       40.9       21.2
   46   3   2   1 20.948  41.896   0.232   13.02   12       77.8       76.5
   47   1   2   4 21.313  42.627   0.236   12.52   12       12.9        2.0
   48   2   1   4 21.313  42.627   0.236   12.52   12       24.6        7.3
   49   1   3   3 21.362  42.724   0.236   12.46   12       66.6       53.7
   50   3   1   3 21.362  42.724   0.236   12.46   12       86.6       90.8
   51   1   4   0 21.579  43.158   0.239   12.18    6       52.3       16.2
   52   4   1   0 21.579  43.158   0.239   12.18    6       27.8        4.6
   53   1   4   1 22.031  44.061   0.243   11.63   12       19.3        4.2
   54   4   1   1 22.031  44.061   0.243   11.63   12       21.7        5.3
   55   1   0   5 22.171  44.342   0.245   11.46   12       48.0       25.6
   56   2   3   2 22.312  44.624   0.246   11.3    12        9.5        1.0
   57   3   2   2 22.312  44.624   0.246   11.3    12       70.0       53.8
   58   3   0   4 22.382  44.764   0.247   11.22   12       12.4        1.7
   59   4   0   3 22.947  45.894   0.253   10.6    12       31.4       10.1
   60   1   1   5 23.208  46.416   0.256   10.34   12       46.0       21.3
   61   1   4   2 23.344  46.689   0.257   10.2    12       67.7       45.5
   62   4   1   2 23.344  46.689   0.257   10.2    12       31.3        9.7
   63   5   0   0 23.658  47.317   0.26     9.9     6      148.9      106.7
   64   2   0   5 23.713  47.427   0.261    9.84   12       29.5        8.3
   65   2   2   4 23.914  47.827   0.263    9.66   12       35.9       12.1
   66   5   0   1 24.079  48.159   0.265    9.51   12       18.6        3.2
   67   1   3   4 24.408  48.815   0.268    9.22   12       46.1       19.0
   68   3   1   4 24.408  48.815   0.268    9.22   12       24.2        5.2
   69   2   3   3 24.451  48.903   0.269    9.18   12       23.2        4.8
   70   3   2   3 24.451  48.903   0.269    9.18   12       16.6        2.5
   71   3   3   0 24.647  49.294   0.271    9.02    6       28.6        3.6
   72   3   3   1 25.055  50.111   0.275    8.69   12       93.8       74.2
   73   2   4   0 25.13   50.261   0.276    8.63    6       43.1        7.8
   74   4   2   0 25.13   50.261   0.276    8.63    6       16.1        1.1
   75   1   2   5 25.183  50.366   0.276    8.59   12       56.5       26.7
   76   2   1   5 25.183  50.366   0.276    8.59   12       75.7       47.8
   77   5   0   2 25.311  50.622   0.278    8.49   12       51.4       21.8
   78   1   4   3 25.417  50.834   0.279    8.41   12       33.7        9.3
   79   4   1   3 25.417  50.834   0.279    8.41   12        9.2        0.7
   80   2   4   1 25.533  51.066   0.28     8.32   12       43.8       15.5
   81   4   2   1 25.533  51.066   0.28     8.32   12       53.8       23.4
   82   4   0   4 25.848  51.695   0.283    8.09   12       51.2       20.6
   83   3   0   5 26.129  52.257   0.286    7.9    12       24.7        4.7
   84   3   3   2 26.253  52.507   0.287    7.81   12       72.6       40.0
   85   0   0   6 26.263  52.526   0.287    7.8     2      156.4       30.9
   86   1   5   0 26.542  53.083   0.29     7.62    6       43.2        6.9
   87   5   1   0 26.542  53.083   0.29     7.62    6       18.4        1.3
   88   2   4   2 26.716  53.431   0.292    7.51   12       34.0        8.4
   89   4   2   2 26.716  53.431   0.292    7.51   12        4.3        0.1
   90   1   0   6 26.725  53.45    0.292    7.5    12       66.8       32.5
   91   1   5   1 26.93   53.859   0.294    7.37   12       24.4        4.3
   92   5   1   1 26.93   53.859   0.294    7.37   12       57.2       23.5
   93   2   3   4 27.233  54.465   0.297    7.19   12       10.3        0.7
   94   3   2   4 27.233  54.465   0.297    7.19   12        7.4        0.4
   95   5   0   3 27.273  54.546   0.297    7.16   12       10.1        0.7
   96   2   2   5 27.504  55.007   0.3      7.03   12        6.3        0.3
   97   1   1   6 27.633  55.267   0.301    6.95   12       66.5       29.9
   98   1   3   5 27.952  55.903   0.304    6.77   12       61.8       25.1
   99   3   1   5 27.952  55.903   0.304    6.77   12       61.8       25.1
  100   1   5   2 28.071  56.142   0.305    6.71   12       53.9       18.9
  101   5   1   2 28.071  56.142   0.305    6.71   12       39.7       10.3
  102   2   0   6 28.08   56.16    0.306    6.7    12       21.6        3.0
  103   1   4   4 28.13   56.26    0.306    6.68   12       89.2       51.6
  104   4   1   4 28.13   56.26    0.306    6.68   12       73.6       35.2
  105   3   3   3 28.169  56.339   0.306    6.65   12       10.1        0.7
  106   2   4   3 28.611  57.221   0.311    6.42   12       25.7        4.1
  107   4   2   3 28.611  57.221   0.311    6.42   12       14.0        1.2
  108   6   0   0 28.786  57.572   0.313    6.34    6      119.9       44.3
  109   6   0   1 29.154  58.307   0.316    6.16   12       10.1        0.6
  110   3   4   0 29.221  58.442   0.317    6.12    6       49.7        7.3
  111   4   3   0 29.221  58.442   0.317    6.12    6       38.1        4.3
  112   4   0   5 29.269  58.537   0.317    6.1    12       25.0        3.7
  113   1   2   6 29.393  58.786   0.319    6.04   12       12.4        0.9
  114   2   1   6 29.393  58.786   0.319    6.04   12       14.1        1.2
  115   3   4   1 29.585  59.171   0.32     5.96   12       36.4        7.7
  116   4   3   1 29.585  59.171   0.32     5.96   12       46.5       12.5
  117   5   0   4 29.871  59.741   0.323    5.83   12      109.0       67.4
  118   1   5   3 29.909  59.818   0.324    5.81   12       25.3        3.6
  119   5   1   3 29.909  59.818   0.324    5.81   12       15.8        1.4
  120   2   5   0 30.08   60.159   0.325    5.74    6        4.6        0.1
  121   5   2   0 30.08   60.159   0.325    5.74    6       11.8        0.4
  122   6   0   2 30.24   60.48    0.327    5.67   12       36.3        7.3
  123   3   0   6 30.249  60.497   0.327    5.67   12       40.6        9.1
  124   2   5   1 30.438  60.875   0.329    5.59   12       14.3        1.1
  125   5   2   1 30.438  60.875   0.329    5.59   12       19.4        2.0
  126   2   3   5 30.55   61.099   0.33     5.54   12       11.6        0.7
  127   3   2   5 30.55   61.099   0.33     5.54   12       23.6        3.0
  128   3   4   2 30.662  61.325   0.331    5.5    12       12.6        0.9
  129   4   3   2 30.662  61.325   0.331    5.5    12       38.5        7.9
  130   3   3   4 30.718  61.436   0.332    5.48   12       10.4        0.6
  131   2   4   4 31.137  62.273   0.336    5.32   12       54.5       15.4
  132   4   2   4 31.137  62.273   0.336    5.32   12       15.9        1.3
  133   1   4   5 31.386  62.772   0.338    5.22   12       29.4        4.4
  134   4   1   5 31.386  62.772   0.338    5.22   12       44.5       10.1
  135   1   0   7 31.496  62.992   0.339    5.18   12       27.1        3.7
  136   2   5   2 31.497  62.994   0.339    5.18   12       29.5        4.4
  137   5   2   2 31.497  62.994   0.339    5.18   12       60.6       18.5
  138   2   2   6 31.506  63.011   0.339    5.18   12       82.1       33.9
  139   1   6   0 31.754  63.509   0.342    5.09    6       28.2        2.0
  140   6   1   0 31.754  63.509   0.342    5.09    6        5.7        0.1
  141   1   3   6 31.918  63.836   0.343    5.03   12       23.7        2.8
  142   3   1   6 31.918  63.836   0.343    5.03   12       34.1        5.7
  143   6   0   3 32.001  64.002   0.344    5.01   12       14.4        1.0
  144   1   6   1 32.101  64.203   0.345    4.97   12        6.9        0.2
  145   6   1   1 32.101  64.203   0.345    4.97   12       30.3        4.4
  146   1   1   7 32.319  64.637   0.347    4.9    12       20.4        2.0
  147   1   5   4 32.374  64.747   0.348    4.88   12       22.8        2.5
  148   5   1   4 32.374  64.747   0.348    4.88   12       33.8        5.4
  149   3   4   3 32.41   64.82    0.348    4.87   12       22.1        2.3
  150   4   3   3 32.41   64.82    0.348    4.87   12       46.8       10.4
  151   2   0   7 32.726  65.451   0.351    4.77   12       16.3        1.2
  152   5   0   5 33.023  66.046   0.354    4.68   12       15.9        1.1
  153   1   6   2 33.131  66.262   0.355    4.65   12       49.7       11.2
  154   6   1   2 33.131  66.262   0.355    4.65   12       38.4        6.6
  155   4   0   6 33.139  66.279   0.355    4.64   12       18.3        1.5
  156   2   5   3 33.22   66.441   0.356    4.62   12       61.7       17.1
  157   5   2   3 33.22   66.441   0.356    4.62   12       42.1        8.0
  158   4   4   0 33.782  67.564   0.361    4.46    6        5.3        0.1
  159   3   3   5 33.826  67.652   0.361    4.45   12       70.6       21.5
  160   1   2   7 33.932  67.863   0.362    4.42   12       33.3        4.8
  161   2   1   7 33.932  67.863   0.362    4.42   12       32.0        4.4
  162   4   4   1 34.118  68.237   0.364    4.37   12       36.7        5.7
  163   3   5   0 34.18   68.36    0.365    4.35    6       14.1        0.4
  164   5   3   0 34.18   68.36    0.365    4.35    6       29.1        1.8
  165   7   0   0 34.18   68.36    0.365    4.35    6       16.6        0.6
  166   2   4   5 34.224  68.447   0.365    4.34   12        8.5        0.3
  167   4   2   5 34.224  68.447   0.365    4.34   12       35.7        5.4
  168   2   3   6 34.338  68.676   0.366    4.31   12       33.3        4.7
  169   3   2   6 34.338  68.676   0.366    4.31   12       41.0        7.0
  170   6   0   4 34.382  68.765   0.367    4.3    12       22.7        2.2
  171   3   5   1 34.515  69.029   0.368    4.26   12       18.4        1.4
  172   5   3   1 34.515  69.029   0.368    4.26   12       33.9        4.8
  173   7   0   1 34.515  69.029   0.368    4.26   12       18.8        1.5
  174   3   0   7 34.724  69.448   0.37     4.21   12       15.9        1.0
  175   3   4   4 34.777  69.555   0.37     4.2    12        6.4        0.2
  176   4   3   4 34.777  69.555   0.37     4.2    12       14.5        0.9
  177   1   6   3 34.812  69.625   0.371    4.19   12        8.5        0.3
  178   6   1   3 34.812  69.625   0.371    4.19   12       20.5        1.7
  179   4   4   2 35.118  70.236   0.373    4.12   12       45.4        8.2
  180   1   4   6 35.126  70.252   0.373    4.11   12       11.8        0.6
  181   4   1   6 35.126  70.252   0.373    4.11   12       28.6        3.3
  182   2   6   0 35.362  70.724   0.376    4.06    6       11.7        0.3
  183   6   2   0 35.362  70.724   0.376    4.06    6       17.5        0.6
  184   1   5   5 35.405  70.81    0.376    4.05   12       23.2        2.1
  185   5   1   5 35.405  70.81    0.376    4.05   12       19.6        1.5
  186   3   5   2 35.509  71.019   0.377    4.03   12       33.1        4.3
  187   5   3   2 35.509  71.019   0.377    4.03   12        7.4        0.2
  188   7   0   2 35.509  71.019   0.377    4.03   12       11.8        0.5
  189   2   5   4 35.561  71.122   0.378    4.01   12        9.2        0.3
  190   5   2   4 35.561  71.122   0.378    4.01   12       16.2        1.0
  191   2   6   1 35.691  71.383   0.379    3.99   12       80.0       24.8
  192   6   2   1 35.691  71.383   0.379    3.99   12       55.9       12.1
  193   2   2   7 35.898  71.796   0.381    3.94   12       24.4        2.3
  194   0   0   8 36.156  72.312   0.383    3.89    2      113.0        8.0
  195   1   3   7 36.285  72.571   0.384    3.86   12       38.4        5.5
  196   3   1   7 36.285  72.571   0.384    3.86   12       25.6        2.5
  197   1   0   8 36.543  73.085   0.386    3.81   12       51.4        9.8
  198   2   6   2 36.672  73.345   0.388    3.78   12       40.7        6.1
  199   6   2   2 36.672  73.345   0.388    3.78   12       25.8        2.4
  200   5   0   6 36.68   73.36    0.388    3.78   12       74.5       20.4
  201   4   4   3 36.758  73.516   0.388    3.77   12       75.1       20.7
  202   1   6   4 37.108  74.215   0.392    3.7    12       16.9        1.0
  203   6   1   4 37.108  74.215   0.392    3.7    12       24.4        2.1
  204   3   5   3 37.142  74.284   0.392    3.69   12       21.0        1.6
  205   5   3   3 37.142  74.284   0.392    3.69   12        8.0        0.2
  206   7   0   3 37.142  74.284   0.392    3.69   12       14.6        0.8
  207   1   7   0 37.295  74.591   0.393    3.67    6       40.7        3.0
  208   7   1   0 37.295  74.591   0.393    3.67    6       46.0        3.8
  209   1   1   8 37.311  74.622   0.393    3.66   12       35.6        4.5
  210   6   0   5 37.337  74.675   0.394    3.66   12       21.5        1.6
  211   4   0   7 37.439  74.878   0.395    3.64   12       44.7        7.1
  212   3   3   6 37.448  74.895   0.395    3.64   12       47.2        7.9
  213   1   7   1 37.618  75.236   0.396    3.61   12       52.2        9.6
  214   7   1   1 37.618  75.236   0.396    3.61   12       60.2       12.7
  215   2   0   8 37.693  75.386   0.397    3.6    12       25.8        2.3
  216   3   4   5 37.719  75.439   0.397    3.59   12       24.6        2.1
  217   4   3   5 37.719  75.439   0.397    3.59   12       40.2        5.6
  218   2   4   6 37.829  75.658   0.398    3.57   12       18.3        1.2
  219   4   2   6 37.829  75.658   0.398    3.57   12       12.4        0.5
  220   2   6   3 38.286  76.572   0.402    3.5    12       44.4        6.7
  221   6   2   3 38.286  76.572   0.402    3.5    12       32.6        3.6
  222   2   5   5 38.479  76.959   0.404    3.47   12       24.6        2.0
  223   5   2   5 38.479  76.959   0.404    3.47   12       11.2        0.4
  224   2   3   7 38.58   77.16    0.405    3.45   12       63.4       13.5
  225   3   2   7 38.58   77.16    0.405    3.45   12       52.7        9.3
  226   1   7   2 38.581  77.162   0.405    3.45   12       42.2        6.0
  227   7   1   2 38.581  77.162   0.405    3.45   12       72.0       17.4
  228   4   5   0 38.816  77.632   0.407    3.42    6       18.0        0.5
  229   5   4   0 38.816  77.632   0.407    3.42    6        9.5        0.2
  230   1   2   8 38.832  77.663   0.407    3.41   12       18.9        1.2
  231   2   1   8 38.832  77.663   0.407    3.41   12       25.8        2.2
  232   1   5   6 38.966  77.933   0.408    3.39   12       51.2        8.7
  233   5   1   6 38.966  77.933   0.408    3.39   12       27.2        2.4
  234   4   4   4 39.009  78.018   0.409    3.39   12       27.9        2.6
  235   4   5   1 39.135  78.27    0.41     3.37   12       20.9        1.4
  236   5   4   1 39.135  78.27    0.41     3.37   12       18.6        1.1
  237   1   4   7 39.335  78.669   0.411    3.34   12       31.5        3.2
  238   4   1   7 39.335  78.669   0.411    3.34   12       13.5        0.6
  239   3   5   4 39.386  78.771   0.412    3.34   12        7.4        0.2
  240   5   3   4 39.386  78.771   0.412    3.34   12        3.0        0.0
  241   7   0   4 39.386  78.771   0.412    3.34   12       28.7        2.7
  242   3   6   0 39.57   79.139   0.413    3.31    6       52.1        4.4
  243   6   3   0 39.57   79.139   0.413    3.31    6      125.6       25.4
  244   3   0   8 39.585  79.17    0.414    3.31   12       15.8        0.8
  245   3   6   1 39.887  79.773   0.416    3.27   12       47.5        7.2
  246   6   3   1 39.887  79.773   0.416    3.27   12       29.2        2.7
  247   8   0   0 39.945  79.89    0.417    3.26    6       36.2        2.1
  248   1   6   5 39.986  79.972   0.417    3.26   12       27.9        2.5
  249   6   1   5 39.986  79.972   0.417    3.26   12        5.5        0.1
  250   4   5   2 40.086  80.173   0.418    3.24   12       16.5        0.9
  251   5   4   2 40.086  80.173   0.418    3.24   12       49.2        7.6
  252   1   7   3 40.17   80.339   0.419    3.23   12       19.2        1.2
  253   7   1   3 40.17   80.339   0.419    3.23   12       25.6        2.1
  254   8   0   1 40.261  80.522   0.42     3.22   12       27.6        2.4
  255   2   6   4 40.51   81.02    0.422    3.19   12       37.3        4.3
  256   6   2   4 40.51   81.02    0.422    3.19   12       39.2        4.8
  257   2   2   8 40.708  81.417   0.423    3.17   12       20.7        1.3
  258   5   0   7 40.833  81.666   0.424    3.16   12       16.2        0.8
  259   3   6   2 40.834  81.668   0.424    3.16   12       45.7        6.4
  260   6   3   2 40.834  81.668   0.424    3.16   12       39.7        4.8
  261   6   0   6 40.842  81.683   0.425    3.16   12       38.4        4.5
  262   2   7   0 41.066  82.132   0.426    3.13    6       25.4        1.0
  263   7   2   0 41.066  82.132   0.426    3.13    6       30.4        1.4
  264   1   3   8 41.081  82.163   0.427    3.13   12       16.7        0.8
  265   3   1   8 41.081  82.163   0.427    3.13   12       23.2        1.6
  266   8   0   2 41.207  82.413   0.428    3.12   12        7.9        0.2
  267   3   4   6 41.214  82.429   0.428    3.12   12       29.4        2.6
  268   4   3   6 41.214  82.429   0.428    3.12   12       39.1        4.6
  269   2   7   1 41.38   82.761   0.429    3.1    12       37.0        4.1
  270   7   2   1 41.38   82.761   0.429    3.1    12       29.3        2.6
  271   3   3   7 41.578  83.155   0.431    3.08   12       56.2        9.4
  272   4   5   3 41.661  83.322   0.431    3.07   12        9.4        0.3
  273   5   4   3 41.661  83.322   0.431    3.07   12       29.3        2.6
  274   4   4   5 41.851  83.701   0.433    3.05   12       39.9        4.7
  275   2   4   7 41.949  83.898   0.434    3.04   12       38.8        4.4
  276   4   2   7 41.949  83.898   0.434    3.04   12       61.2       11.1
  277   1   0   9 41.957  83.914   0.434    3.04   12       12.9        0.5
  278   2   5   6 41.958  83.915   0.434    3.04   12       50.1        7.4
  279   5   2   6 41.958  83.915   0.434    3.04   12       64.6       12.4
  280   4   0   8 42.196  84.392   0.436    3.02   12       29.3        2.5
  281   3   5   5 42.222  84.443   0.436    3.02   12       25.9        2.0
  282   5   3   5 42.222  84.443   0.436    3.02   12       26.7        2.1
  283   7   0   5 42.222  84.443   0.436    3.02   12       29.2        2.5
  284   2   7   2 42.321  84.642   0.437    3.01   12       35.3        3.6
  285   7   2   2 42.321  84.642   0.437    3.01   12       25.1        1.8
  286   1   7   4 42.37   84.74    0.437    3.01   12       13.4        0.5
  287   7   1   4 42.37   84.74    0.437    3.01   12       16.8        0.8
  288   3   6   3 42.403  84.806   0.438    3.0    12       25.8        2.0
  289   6   3   3 42.403  84.806   0.438    3.0    12        5.7        0.1
  290   1   1   9 42.698  85.396   0.44     2.98   12       13.4        0.5
  291   8   0   3 42.774  85.547   0.441    2.97   12       20.8        1.3
  292   1   5   7 43.061  86.121   0.443    2.95   12       48.8        6.8
  293   5   1   7 43.061  86.121   0.443    2.95   12       24.3        1.7
  294   2   0   9 43.068  86.136   0.443    2.95   12       13.8        0.5
  295   1   8   0 43.292  86.583   0.445    2.93    6       53.6        4.1
  296   8   1   0 43.292  86.583   0.445    2.93    6       15.8        0.4
  297   2   3   8 43.307  86.614   0.445    2.93   12       25.7        1.9
  298   3   2   8 43.307  86.614   0.445    2.93   12       45.3        5.9
  299   2   6   5 43.332  86.664   0.445    2.93   12       59.2       10.0
  300   6   2   5 43.332  86.664   0.445    2.93   12       63.5       11.5
  301   1   6   6 43.439  86.878   0.446    2.92   12       18.0        0.9
  302   6   1   6 43.439  86.878   0.446    2.92   12       18.3        1.0
  303   1   8   1 43.604  87.207   0.448    2.91   12       28.4        2.3
  304   8   1   1 43.604  87.207   0.448    2.91   12       41.1        4.8
  305   4   5   4 43.85   87.699   0.45     2.89   12       29.7        2.5
  306   5   4   4 43.85   87.699   0.45     2.89   12       54.0        8.2
  307   2   7   3 43.883  87.765   0.45     2.89   12       59.9       10.1
  308   7   2   3 43.883  87.765   0.45     2.89   12       41.6        4.9
  309   5   5   0 44.031  88.061   0.451    2.88    6       69.1        6.7
  310   1   4   8 44.046  88.091   0.451    2.88   12       77.7       16.9
  311   4   1   8 44.046  88.091   0.451    2.88   12       58.2        9.5
  312   1   2   9 44.177  88.353   0.452    2.87   12       51.8        7.5
  313   2   1   9 44.177  88.353   0.452    2.87   12       52.0        7.5
  314   5   5   1 44.342  88.685   0.454    2.86   12       25.2        1.8
  315   4   6   0 44.4    88.799   0.454    2.86    6        0.2        0.0
  316   6   4   0 44.4    88.799   0.454    2.86    6       24.6        0.8
  317   1   8   2 44.539  89.078   0.455    2.85   12       21.8        1.3
  318   8   1   2 44.539  89.078   0.455    2.85   12       30.3        2.5
  319   3   6   4 44.588  89.176   0.456    2.85   12       15.8        0.7
  320   6   3   4 44.588  89.176   0.456    2.85   12       76.2       16.1
  321   4   6   1 44.711  89.423   0.457    2.84   12       11.9        0.4
  322   6   4   1 44.711  89.423   0.457    2.84   12       22.6        1.4
  323   6   0   7 44.907  89.815   0.458    2.83   12       15.4        0.7
  324   3   0   9 44.915  89.83    0.458    2.83   12       14.0        0.5
  325   8   0   4 44.957  89.914   0.459    2.83   12       21.5        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   0   4.603   9.207  9.59773     1035.8    100.0    100.0     5.6
    2   1   0   1   6.257  12.515  7.06711       65.1      6.3      6.3     5.6
    3   1   1   0   7.99   15.981  5.54125      429.0     41.4     41.2     5.6
    4   1   1   1   9.054  18.107  4.89502      138.2     13.3     13.3     5.6
    5   2   0   0   9.237  18.473  4.79886       36.1      3.5      3.5     5.6
    6   1   0   2   9.667  19.334  4.58724      238.4     23.0     22.9     5.6
    7   2   0   1  10.174  20.349  4.36062       34.5      3.3      3.3     5.6
    8   1   1   2  11.694  23.387  3.8005       501.1     48.4     47.9     5.6
    9   1   2   0  12.259  24.519  3.6276        28.1      2.7      2.7     5.6
   10   2   0   2  12.591  25.182  3.53355      129.6     12.5     12.4     5.6
   11   1   2   1  12.99   25.98   3.4268       266.3     25.7     25.4     5.6
   12   1   0   3  13.612  27.225  3.27289       37.4      3.6      3.6     5.6
   13   3   0   0  13.932  27.864  3.19924      106.7     10.3     10.2     5.6
   14   2   1   2  14.983  29.967  2.97934       17.6      1.7      1.7     5.6
   15   1   1   3  15.147  30.293  2.94798       22.5      2.2      2.1     5.6
   16   3   0   2  16.401  32.802  2.72804      277.2     26.8     26.3     5.6
   17   3   1   0  16.82   33.64   2.66193       23.8      2.3      2.3     5.7
   18   0   0   4  17.157  34.314  2.61118       78.0      7.5      7.4     5.7
   19   3   1   1  17.375  34.749  2.57948      103.4     10.0      9.8     5.7
   20   2   1   3  17.858  35.715  2.51188      305.3     29.5     28.9     5.7
   21   2   2   2  18.344  36.688  2.44751       11.7      1.1      1.1     5.7
   22   1   3   2  18.953  37.906  2.37161       66.8      6.5      6.3     5.7
   23   2   0   4  19.623  39.247  2.29362       42.3      4.1      4.0     5.7
   24   2   3   0  20.477  40.954  2.20187       55.5      5.4      5.2     5.7
   25   4   0   2  20.689  41.377  2.18031       41.1      4.0      3.9     5.7
   26   2   2   3  20.812  41.624  2.16793      285.5     27.6     26.9     5.7
   27   3   2   1  20.948  41.896  2.15451       97.7      9.4      9.2     5.7
   28   3   1   3  21.362  42.724  2.11466      144.4     13.9     13.6     5.7
   29   1   4   0  21.579  43.158  2.0944        20.8      2.0      2.0     5.7
   30   1   0   5  22.171  44.342  2.04115       25.6      2.5      2.4     5.7
   31   3   2   2  22.312  44.624  2.02891       53.8      5.2      5.1     5.7
   32   1   1   5  23.208  46.416  1.95466       21.3      2.1      2.0     5.7
   33   1   4   2  23.344  46.689  1.9439        55.2      5.3      5.2     5.7
   34   5   0   0  23.658  47.317  1.91955      106.7     10.3     10.0     5.7
   35   2   2   4  23.914  47.827  1.90025       12.1      1.2      1.1     5.7
   36   1   3   4  24.408  48.815  1.86407       24.3      2.3      2.3     5.7
   37   3   3   1  25.055  50.111  1.81886       74.2      7.2      6.9     5.7
   38   2   1   5  25.183  50.366  1.81025       74.5      7.2      7.0     5.8
   39   5   0   2  25.311  50.622  1.80169       21.8      2.1      2.0     5.8
   40   4   2   1  25.533  51.066  1.78705       38.9      3.8      3.6     5.8
   41   4   0   4  25.848  51.695  1.76678       20.6      2.0      1.9     5.8
   42   3   3   2  26.253  52.507  1.74137       70.9      6.8      6.6     5.8
   43   1   0   6  26.725  53.45   1.71284       41.1      4.0      3.8     5.8
   44   5   1   1  26.93   53.859  1.70079       27.7      2.7      2.6     5.8
   45   1   1   6  27.633  55.267  1.66076       29.9      2.9      2.8     5.8
   46   3   1   5  27.952  55.903  1.64334       50.2      4.8      4.7     5.8
   47   1   5   2  28.071  56.142  1.63693       32.2      3.1      3.0     5.8
   48   1   4   4  28.13   56.26   1.63378       86.8      8.4      8.0     5.8
   49   6   0   0  28.786  57.572  1.59962       44.3      4.3      4.1     5.8
   50   3   4   0  29.221  58.442  1.57786       11.7      1.1      1.1     5.8
   51   4   3   1  29.585  59.171  1.56015       20.2      1.9      1.9     5.8
   52   5   0   4  29.871  59.741  1.54661       67.4      6.5      6.2     5.8
   53   3   0   6  30.249  60.497  1.52908       16.3      1.6      1.5     5.8
   54   2   4   4  31.137  62.273  1.48967       16.7      1.6      1.5     5.8
   55   4   1   5  31.386  62.772  1.47903       14.5      1.4      1.3     5.9
   56   2   2   6  31.506  63.011  1.47399       60.5      5.8      5.5     5.9
   57   4   3   3  32.41   64.82   1.43715       12.7      1.2      1.2     5.9
   58   1   6   2  33.131  66.262  1.40934       19.3      1.9      1.8     5.9
   59   2   5   3  33.22   66.441  1.40597       25.1      2.4      2.3     5.9
   60   3   3   5  33.826  67.652  1.38373       21.5      2.1      2.0     5.9
   61   3   2   6  34.338  68.676  1.36557       11.7      1.1      1.1     5.9
   62   4   4   2  35.118  70.236  1.339         12.1      1.2      1.1     5.9
   63   2   6   1  35.691  71.383  1.32029       36.9      3.6      3.3     5.9
   64   5   0   6  36.68   73.36   1.2895        28.9      2.8      2.6     6.0
   65   4   4   3  36.758  73.516  1.28716       20.7      2.0      1.9     6.0
   66   1   1   8  37.311  74.622  1.27079       12.9      1.2      1.2     6.0
   67   3   3   6  37.448  74.895  1.26683       15.0      1.4      1.3     6.0
   68   7   1   1  37.618  75.236  1.26194       22.3      2.2      2.0     6.0
   69   7   1   2  38.581  77.162  1.23518       46.2      4.5      4.1     6.0
   70   1   5   6  38.966  77.933  1.22487       11.1      1.1      1.0     6.0
   71   6   3   0  39.57   79.139  1.2092        30.5      2.9      2.7     6.0
   72   3   6   2  40.834  81.668  1.17803       15.8      1.5      1.4     6.1
   73   5   2   6  41.958  83.915  1.15211       35.8      3.5      3.1     6.1
   74   6   2   5  43.332  86.664  1.12248       33.7      3.3      2.9     6.1
   75   5   4   4  43.85   87.699  1.11189       10.7      1.0      0.9     6.2
   76   2   7   3  43.883  87.765  1.11122       14.9      1.4      1.3     6.2
   77   4   1   8  44.046  88.091  1.10795       33.1      3.2      2.9     6.2
   78   2   1   9  44.177  88.353  1.10534       15.1      1.5      1.3     6.2
   79   6   3   4  44.588  89.176  1.09726       16.1      1.6      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)