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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COQUIMBITE

2, syn, f-coquimbite

(Fe,Al)(2)[SO(4)](3).9H(2)O


Hexagonal  P 3(-)1c  Z = 4

P3(-)1c

23 .5 .1907

Ref.Str.:

         Majzlan J., Navrotsky A., McCleskey R.B., Alpers C.N. (2006)

         * Eur. J. Mineral., 18, 175-186

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =  10.9153   alpha =   90.0 
             b =  10.9153   beta  =   90.0 
             c =  17.077    gamma =  120.0 

    Unit cell volume (cub. angs.) =  1762.03

    Molar volume ( cub.cm/mol.) =   265.33

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

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

   1 0.0     0.0     0.0      0.0    Al    = 0.91, Fe    = 0.09
   2 0.3333  0.6667  0.25     0.0    Fe    = 1.00
   3 0.6667  0.3333  0.0033   0.0    Fe    = 0.93, Al    = 0.07
   4 0.2451  0.4145  0.1225   0.0    S     = 1.00
   5 0.3191  0.3452  0.0918   0.0    O     = 1.00
   6 0.1056  0.3076  0.1552   0.0    O     = 1.00
   7 0.2235  0.4942  0.0587   0.0    O     = 1.00
   8 0.336   0.5145  0.1833   0.0    O     = 1.00
   9 0.1653  0.0702  0.0635   0.0    O     = 1.00
  10 0.4512  0.1187  0.2122   0.0    O     = 1.00
  11 0.5698  0.1613  0.0737   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.3333     0.6667     0.25  
     3       3     0.6667     0.3333     0.0033
     4       4     0.2451     0.4145     0.1225
     5       5     0.3191     0.3452     0.0918
     6       6     0.1056     0.3076     0.1552
     7       7     0.2235     0.4942     0.0587
     8       8     0.336      0.5145     0.1833
     9       9     0.1653     0.0702     0.0635
    10      10     0.4512     0.1187     0.2122
    11      11     0.5698     0.1613     0.0737
    12       4     0.5855     0.8306     0.1225
    13       4     0.1694     0.7549     0.1225
    14       5     0.6548     0.9739     0.0918
    15       5     0.0261     0.6809     0.0918
    16       6     0.6924     0.798      0.1552
    17       6     0.202      0.8944     0.1552
    18       7     0.5058     0.7293     0.0587
    19       7     0.2707     0.7765     0.0587
    20       8     0.4855     0.8215     0.1833
    21       8     0.1785     0.664      0.1833
    22       9     0.9298     0.0951     0.0635
    23       9     0.9049     0.8347     0.0635
    24      10     0.8813     0.3325     0.2122
    25      10     0.6675     0.5488     0.2122
    26      11     0.8387     0.4085     0.0737
    27      11     0.5915     0.4302     0.0737
    28       1     0.0        0.0        0.5   
    29       2     0.6667     0.3333     0.75  
    30       3     0.3333     0.6667     0.5033
    31       4     0.4145     0.2451     0.6225
    32       5     0.3452     0.3191     0.5918
    33       6     0.3076     0.1056     0.6552
    34       7     0.4942     0.2235     0.5587
    35       8     0.5145     0.336      0.6833
    36       9     0.0702     0.1653     0.5635
    37      10     0.1187     0.4512     0.7122
    38      11     0.1613     0.5698     0.5737
    39       4     0.8306     0.5855     0.6225
    40       4     0.7549     0.1694     0.6225
    41       5     0.9739     0.6548     0.5918
    42       5     0.6809     0.0261     0.5918
    43       6     0.798      0.6924     0.6552
    44       6     0.8944     0.202      0.6552
    45       7     0.7293     0.5058     0.5587
    46       7     0.7765     0.2707     0.5587
    47       8     0.8215     0.4855     0.6833
    48       8     0.664      0.1785     0.6833
    49       9     0.0951     0.9298     0.5635
    50       9     0.8347     0.9049     0.5635
    51      10     0.3325     0.8813     0.7122
    52      10     0.5488     0.6675     0.7122
    53      11     0.4085     0.8387     0.5737
    54      11     0.4302     0.5915     0.5737
    55       3     0.3333     0.6667     0.9967
    56       4     0.7549     0.5855     0.8775
    57       5     0.6809     0.6548     0.9082
    58       6     0.8944     0.6924     0.8448
    59       7     0.7765     0.5058     0.9413
    60       8     0.664      0.4855     0.8167
    61       9     0.8347     0.9298     0.9365
    62      10     0.5488     0.8813     0.7878
    63      11     0.4302     0.8387     0.9263
    64       4     0.4145     0.1694     0.8775
    65       4     0.8306     0.2451     0.8775
    66       5     0.3452     0.0261     0.9082
    67       5     0.9739     0.3191     0.9082
    68       6     0.3076     0.202      0.8448
    69       6     0.798      0.1056     0.8448
    70       7     0.4942     0.2707     0.9413
    71       7     0.7293     0.2235     0.9413
    72       8     0.5145     0.1785     0.8167
    73       8     0.8215     0.336      0.8167
    74       9     0.0702     0.9049     0.9365
    75       9     0.0951     0.1653     0.9365
    76      10     0.1187     0.6675     0.7878
    77      10     0.3325     0.4512     0.7878
    78      11     0.1613     0.5915     0.9263
    79      11     0.4085     0.5698     0.9263
    80       3     0.6667     0.3333     0.4967
    81       4     0.5855     0.7549     0.3775
    82       5     0.6548     0.6809     0.4082
    83       6     0.6924     0.8944     0.3448
    84       7     0.5058     0.7765     0.4413
    85       8     0.4855     0.664      0.3167
    86       9     0.9298     0.8347     0.4365
    87      10     0.8813     0.5488     0.2878
    88      11     0.8387     0.4302     0.4263
    89       4     0.1694     0.4145     0.3775
    90       4     0.2451     0.8306     0.3775
    91       5     0.0261     0.3452     0.4082
    92       5     0.3191     0.9739     0.4082
    93       6     0.202      0.3076     0.3448
    94       6     0.1056     0.798      0.3448
    95       7     0.2707     0.4942     0.4413
    96       7     0.2235     0.7293     0.4413
    97       8     0.1785     0.5145     0.3167
    98       8     0.336      0.8215     0.3167
    99       9     0.9049     0.0702     0.4365
   100       9     0.1653     0.0951     0.4365
   101      10     0.6675     0.1187     0.2878
   102      10     0.4512     0.3325     0.2878
   103      11     0.5915     0.1613     0.4263
   104      11     0.5698     0.4085     0.4263


X-ray density (g/cm cub.)   =      1.99

MU (1/cm) =      92.197    Mass attenuation coefficient (cm**2/g) =     46.286

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

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

    1   Al   ,Fe             2.592        6
                                                 1.9068       9
                                                 1.9067       9
                                                 1.9068       9
                                                 1.9068       9
                                                 1.9067       9
                                                 1.9068       9
    2    Fe                  2.592        6
                                                 2.0262       8
                                                 2.0261       8
                                                 2.026        8
                                                 2.0262       8
                                                 2.0261       8
                                                 2.026        8
    3   Fe   ,Al             2.592        6
                                                 2.0258      11
                                                 2.0258      11
                                                 2.0258      11
                                                 1.961        7
                                                 1.961        7
                                                 1.9608       7
    4    S                   1.98         4
                                                 1.4527       5
                                                 1.4884       6
                                                 1.4848       7
                                                 1.4734       8
    5    O                   3.264        5
                                                 2.4114       6
                                                 2.3981       7
                                                 2.3558       8
                                                 2.6501       9
                                                 2.6531      11
    6    O                   3.264        5
                                                 2.4114       5
                                                 2.4288       7
                                                 2.4445       8
                                                 2.6578       9
                                                 2.7714      10
    7    O                   3.264        8
                                                 2.3981       5
                                                 2.4288       6
                                                 2.4109       8
                                                 2.8588       7
                                                 2.8588       7
                                                 3.0189       8
                                                 2.7244      11
                                                 2.8643      11
    8    O                   3.264        8
                                                 2.3558       5
                                                 2.4445       6
                                                 2.4109       7
                                                 3.0189       7
                                                 2.9023       8
                                                 2.9023       8
                                                 2.8022       8
                                                 2.8539       8
    9    O                   3.264        6
                                                 2.6501       5
                                                 2.6578       6
                                                 2.7166       9
                                                 2.7166       9
                                                 2.6765       9
                                                 2.6766       9
   10    O                   3.264        4
                                                 2.6238      11
                                                 2.7714       6
                                                 2.691       10
                                                 2.6669      10
   11    O                   3.264        6
                                                 2.6238      10
                                                 2.6531       5
                                                 2.8241      11
                                                 2.8241      11
                                                 2.8644       7
                                                 2.7243       7

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.78892(angs.):

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

    1   1   0   0  5.43   10.859   0.053  220.4     6       99.1      418.0
    2   0   0   2  6.013  12.026   0.059  179.28    2      126.7      185.4
    3   1   0   1  6.209  12.418   0.06   168.02   12      129.6     1090.6
    4   1   0   2  8.115  16.23    0.079   97.42   12       38.7       56.5
    5   1   1   0  9.433  18.866   0.092   71.53    6      152.5      321.6
    6   1   0   3 10.569  21.139   0.103   56.54   12       27.8       16.9
    7   2   0   0 10.909  21.817   0.106   52.94    6      129.2      170.9
    8   1   1  -2 11.216  22.432   0.109   49.97    6       47.4       21.7
    9   1   1   2 11.216  22.432   0.109   49.97    6      173.4      290.4
   10   2   0   1 11.324  22.648   0.11    48.98   12       65.0       79.9
   11   0   0   4 12.094  24.188   0.117   42.69    2      100.0       27.5
   12   2   0   2 12.492  24.984   0.121   39.88   12        7.4        0.9
   13   1   0   4 13.291  26.581   0.129   34.99   12       42.2       24.1
   14   2   0   3 14.24   28.479   0.138   30.23   12      157.5      290.0
   15   2   1   0 14.498  28.996   0.14    29.09   12       65.5       48.2
   16   2   1  -1 14.819  29.638   0.143   27.76   12      119.9      154.3
   17   2   1   1 14.819  29.638   0.143   27.76   12        1.2        0.0
   18   1   1  -4 15.426  30.853   0.149   25.47    6      135.9       90.9
   19   1   1   4 15.426  30.853   0.149   25.47    6      276.9      377.5
   20   2   1  -2 15.746  31.493   0.152   24.37   12       22.7        4.8
   21   2   1   2 15.746  31.493   0.152   24.37   12       43.3       17.6
   22   1   0   5 16.168  32.337   0.156   23.01   12       53.2       25.2
   23   2   0   4 16.399  32.798   0.158   22.32   12       35.6       10.9
   24   3   0   0 16.491  32.982   0.159   22.05    6       49.8       10.6
   25   3   0   1 16.778  33.555   0.161   21.24   12      110.3       99.8
   26   2   1  -3 17.192  34.384   0.165   20.14   12      150.6      176.6
   27   2   1   3 17.192  34.384   0.165   20.14   12       23.9        4.5
   28   3   0   2 17.613  35.225   0.169   19.11   12       57.1       24.1
   29   0   0   6 18.317  36.633   0.176   17.53    2       73.4        6.1
   30   2   0   5 18.851  37.702   0.181   16.46   12      135.6      116.9
   31   3   0   3 18.933  37.865   0.181   16.3    12      199.2      249.9
   32   2   1  -4 19.053  38.107   0.182   16.07   12      109.0       73.9
   33   2   1   4 19.053  38.107   0.182   16.07   12       83.6       43.4
   34   2   2   0 19.134  38.268   0.183   15.92    6       46.3        6.6
   35   1   0   6 19.16   38.32    0.183   15.88   12        2.8        0.0
   36   3   1   0 19.948  39.896   0.191   14.52   12       36.0        7.3
   37   2   2  -2 20.128  40.256   0.192   14.23    6       53.5        7.9
   38   2   2   2 20.128  40.256   0.192   14.23    6        3.0        0.0
   39   3   1  -1 20.192  40.384   0.193   14.13   12       38.4        8.1
   40   3   1   1 20.192  40.384   0.193   14.13   12       14.4        1.1
   41   3   0   4 20.659  41.319   0.197   13.43   12      151.1      118.5
   42   1   1  -6 20.759  41.518   0.198   13.29    6      114.7       33.8
   43   1   1   6 20.759  41.518   0.198   13.29    6       38.4        3.8
   44   3   1  -2 20.909  41.818   0.199   13.07   12       27.3        3.8
   45   3   1   2 20.909  41.818   0.199   13.07   12       60.1       18.3
   46   2   1  -5 21.241  42.483   0.203   12.62   12       39.2        7.5
   47   2   1   5 21.241  42.483   0.203   12.62   12       16.2        1.3
   48   2   0   6 21.521  43.043   0.205   12.25   12       31.1        4.6
   49   3   1  -3 22.062  44.125   0.21    11.59   12       89.5       35.9
   50   3   1   3 22.062  44.125   0.21    11.59   12       58.2       15.2
   51   4   0   0 22.24   44.48    0.212   11.38    6       75.4       12.5
   52   1   0   7 22.251  44.501   0.212   11.37   12       24.3        2.6
   53   4   0   1 22.464  44.927   0.214   11.13   12       36.1        5.6
   54   3   0   5 22.72   45.439   0.216   10.85   12       69.5       20.2
   55   2   2  -4 22.894  45.787   0.217   10.66    6      200.8       83.1
   56   2   2   4 22.894  45.787   0.217   10.66    6       20.6        0.9
   57   4   0   2 23.124  46.248   0.22    10.42   12       24.5        2.4
   58   3   1  -4 23.601  47.202   0.224    9.95   12       35.9        5.0
   59   3   1   4 23.601  47.202   0.224    9.95   12       38.8        5.8
   60   2   1  -6 23.69   47.381   0.225    9.87   12       34.4        4.5
   61   2   1   6 23.69   47.381   0.225    9.87   12       32.1        3.9
   62   4   0   3 24.193  48.386   0.229    9.41   12        6.8        0.2
   63   3   2   0 24.359  48.718   0.231    9.26   12       57.6       11.9
   64   2   0   7 24.369  48.737   0.231    9.25   12       13.1        0.6
   65   3   2  -1 24.567  49.135   0.232    9.08   12       32.6        3.7
   66   3   2   1 24.567  49.135   0.232    9.08   12       54.3       10.3
   67   0   0   8 24.773  49.546   0.234    8.91    2        2.5        0.0
   68   3   0   6 25.055  50.11    0.237    8.69   12       31.2        3.3
   69   3   2  -2 25.185  50.37    0.238    8.58   12       52.4        9.1
   70   3   2   2 25.185  50.37    0.238    8.58   12       11.3        0.4
   71   1   0   8 25.441  50.881   0.24     8.39   12       28.0        2.5
   72   3   1  -5 25.474  50.947   0.24     8.37   12       93.1       28.0
   73   3   1   5 25.474  50.947   0.24     8.37   12       42.7        5.9
   74   4   0   4 25.633  51.266   0.242    8.25   12       28.1        2.5
   75   4   1   0 25.697  51.394   0.242    8.2    12       92.1       26.9
   76   4   1  -1 25.898  51.796   0.244    8.06   12       60.0       11.2
   77   4   1   1 25.898  51.796   0.244    8.06   12       11.5        0.4
   78   3   2  -3 26.191  52.382   0.247    7.85   12       37.1        4.2
   79   3   2   3 26.191  52.382   0.247    7.85   12        2.1        0.0
   80   2   1  -7 26.357  52.714   0.248    7.74   12       71.1       15.1
   81   2   1   7 26.357  52.714   0.248    7.74   12       11.3        0.4
   82   4   1  -2 26.493  52.986   0.249    7.65   12       53.7        8.5
   83   4   1   2 26.493  52.986   0.249    7.65   12       21.9        1.4
   84   1   1  -8 26.74   53.479   0.252    7.49    6       88.1       11.2
   85   1   1   8 26.74   53.479   0.252    7.49    6        1.2        0.0
   86   2   2  -6 27.007  54.014   0.254    7.32    6      178.5       45.1
   87   2   2   6 27.007  54.014   0.254    7.32    6       82.4        9.6
   88   2   0   8 27.373  54.745   0.257    7.1    12       78.9       17.1
   89   4   0   5 27.404  54.808   0.257    7.08   12       44.3        5.4
   90   4   1  -3 27.465  54.93    0.258    7.05   12        1.3        0.0
   91   4   1   3 27.465  54.93    0.258    7.05   12      133.9       48.8
   92   3   2  -4 27.556  55.112   0.259    6.99   12       21.8        1.3
   93   3   2   4 27.556  55.112   0.259    6.99   12       36.8        3.7
   94   3   0   7 27.626  55.251   0.259    6.95   12       44.3        5.3
   95   3   1  -6 27.636  55.272   0.259    6.95   12       27.4        2.0
   96   3   1   6 27.636  55.272   0.259    6.95   12       57.8        9.0
   97   5   0   0 28.237  56.473   0.264    6.62    6       31.3        1.3
   98   5   0   1 28.425  56.849   0.266    6.52   12        4.8        0.1
   99   1   0   9 28.738  57.476   0.269    6.36   12       62.1        9.5
  100   4   1  -4 28.789  57.577   0.269    6.33   12      185.0       83.8
  101   4   1   4 28.789  57.577   0.269    6.33   12      115.2       32.5
  102   5   0   2 28.984  57.969   0.271    6.24   12       31.9        2.4
  103   2   1  -8 29.217  58.433   0.273    6.13   12       48.8        5.6
  104   2   1   8 29.217  58.433   0.273    6.13   12       22.0        1.1
  105   3   2  -5 29.247  58.493   0.273    6.11   12       19.9        0.9
  106   3   2   5 29.247  58.493   0.273    6.11   12        9.9        0.2
  107   3   3   0 29.451  58.901   0.275    6.02    6      194.8       44.1
  108   4   0   6 29.469  58.938   0.275    6.01   12       17.4        0.7
  109   5   0   3 29.902  59.805   0.279    5.82   12        8.4        0.2
  110   4   2   0 30.046  60.092   0.28     5.75   12       21.5        1.0
  111   3   1  -7 30.054  60.109   0.28     5.75   12       49.2        5.4
  112   3   1   7 30.054  60.109   0.28     5.75   12       68.5       10.4
  113   3   3  -2 30.179  60.359   0.281    5.7     6      160.8       28.5
  114   3   3   2 30.179  60.359   0.281    5.7     6      130.5       18.7
  115   4   2  -1 30.227  60.454   0.281    5.68   12       31.4        2.2
  116   4   2   1 30.227  60.454   0.281    5.68   12       72.2       11.4
  117   3   0   8 30.406  60.812   0.283    5.6    12      142.5       44.0
  118   4   1  -5 30.435  60.871   0.283    5.59   12       57.0        7.0
  119   4   1   5 30.435  60.871   0.283    5.59   12      130.0       36.5
  120   2   0   9 30.529  61.057   0.284    5.55   12       40.8        3.6
  121   4   2  -2 30.766  61.532   0.286    5.46   12       34.5        2.5
  122   4   2   2 30.766  61.532   0.286    5.46   12       33.8        2.4
  123   5   0   4 31.16   62.32    0.289    5.31   12       99.4       20.3
  124   3   2  -6 31.234  62.468   0.29     5.28   12       95.2       18.5
  125   3   2   6 31.234  62.468   0.29     5.28   12       31.3        2.0
  126   0   0  10 31.586  63.172   0.293    5.15    2       41.7        0.6
  127   4   2  -3 31.653  63.306   0.293    5.13   12       23.2        1.1
  128   4   2   3 31.653  63.306   0.293    5.13   12       45.4        4.1
  129   5   1   0 31.792  63.584   0.294    5.08   12       74.2       10.8
  130   4   0   7 31.8    63.6     0.295    5.07   12       86.1       14.5
  131   5   1  -1 31.967  63.934   0.296    5.02   12       26.8        1.4
  132   5   1   1 31.967  63.934   0.296    5.02   12       18.1        0.6
  133   2   2  -8 32.141  64.281   0.297    4.96    6      147.5       20.9
  134   2   2   8 32.141  64.281   0.297    4.96    6      292.8       82.2
  135   1   0  10 32.158  64.316   0.298    4.95   12       37.4        2.7
  136   2   1  -9 32.26   64.519   0.298    4.92   12       81.7       12.7
  137   2   1   9 32.26   64.519   0.298    4.92   12       51.6        5.1
  138   3   3  -4 32.307  64.613   0.299    4.9     6       92.2        8.1
  139   3   3   4 32.307  64.613   0.299    4.9     6        4.9        0.0
  140   4   1  -6 32.379  64.759   0.299    4.88   12       74.1       10.3
  141   4   1   6 32.379  64.759   0.299    4.88   12       98.8       18.4
  142   5   1  -2 32.49   64.98    0.3      4.84   12       50.4        4.8
  143   5   1   2 32.49   64.98    0.3      4.84   12       79.9       11.9
  144   3   1  -8 32.707  65.415   0.302    4.77   12       71.2        9.4
  145   3   1   8 32.707  65.415   0.302    4.77   12       51.9        5.0
  146   5   0   5 32.735  65.471   0.302    4.77   12        0.6        0.0
  147   4   2  -4 32.872  65.744   0.303    4.72   12       59.4        6.4
  148   4   2   4 32.872  65.744   0.303    4.72   12       18.7        0.6
  149   1   1 -10 33.286  66.573   0.307    4.6     6       22.0        0.4
  150   1   1  10 33.286  66.573   0.307    4.6     6        9.9        0.1
  151   5   1  -3 33.351  66.703   0.307    4.58   12       70.7        8.9
  152   5   1   3 33.351  66.703   0.307    4.58   12       49.2        4.3
  153   3   0   9 33.386  66.772   0.308    4.57   12        9.0        0.1
  154   3   2  -7 33.494  66.989   0.308    4.54   12       79.1       11.0
  155   3   2   7 33.494  66.989   0.308    4.54   12       99.1       17.2
  156   2   0  10 33.843  67.686   0.311    4.44   12       25.3        1.1
  157   4   0   8 34.378  68.757   0.316    4.3    12       25.4        1.1
  158   4   2  -5 34.406  68.812   0.316    4.29   12       29.3        1.4
  159   4   2   5 34.406  68.812   0.316    4.29   12        8.8        0.1
  160   5   1  -4 34.539  69.078   0.317    4.26   12        5.6        0.1
  161   5   1   4 34.539  69.078   0.317    4.26   12       36.8        2.2
  162   6   0   0 34.592  69.185   0.317    4.24    6      135.6       15.1
  163   4   1  -7 34.6    69.201   0.317    4.24   12      118.2       22.9
  164   4   1   7 34.6    69.201   0.317    4.24   12        8.3        0.1
  165   5   0   6 34.609  69.219   0.317    4.24   12       23.0        0.9
  166   6   0   1 34.76   69.521   0.319    4.2    12       22.3        0.8
  167   4   3   0 35.139  70.279   0.322    4.11   12       22.2        0.8
  168   6   0   2 35.262  70.524   0.323    4.08   12        4.8        0.0
  169   4   3  -1 35.306  70.612   0.323    4.07   12       31.7        1.6
  170   4   3   1 35.306  70.612   0.323    4.07   12        9.4        0.1
  171   2   1 -10 35.488  70.976   0.325    4.03   12        0.5        0.0
  172   2   1  10 35.488  70.976   0.325    4.03   12       30.5        1.4
  173   3   1  -9 35.585  71.169   0.325    4.01   12       13.8        0.3
  174   3   1   9 35.585  71.169   0.325    4.01   12       49.4        3.8
  175   3   3  -6 35.699  71.398   0.326    3.98    6       94.9        6.9
  176   3   3   6 35.699  71.398   0.326    3.98    6       12.0        0.1
  177   1   0  11 35.724  71.447   0.326    3.98   12       19.2        0.6
  178   4   3  -2 35.805  71.609   0.327    3.96   12       39.2        2.4
  179   4   3   2 35.805  71.609   0.327    3.96   12       49.5        3.7
  180   3   2  -8 36.012  72.025   0.329    3.92   12       70.2        7.5
  181   3   2   8 36.012  72.025   0.329    3.92   12       77.1        9.0
  182   5   1  -5 36.039  72.078   0.329    3.91   12       29.9        1.3
  183   5   1   5 36.039  72.078   0.329    3.91   12       12.1        0.2
  184   6   0   3 36.092  72.183   0.329    3.9    12       15.5        0.4
  185   5   2   0 36.222  72.444   0.33     3.87   12      126.5       23.9
  186   4   2  -6 36.239  72.478   0.33     3.87   12       35.7        1.9
  187   4   2   6 36.239  72.478   0.33     3.87   12       11.6        0.2
  188   5   2  -1 36.387  72.774   0.332    3.84   12       58.8        5.1
  189   5   2   1 36.387  72.774   0.332    3.84   12       52.4        4.1
  190   3   0  10 36.567  73.133   0.333    3.8    12       94.3       13.1
  191   4   3  -3 36.629  73.258   0.334    3.79   12       45.5        3.0
  192   4   3   3 36.629  73.258   0.334    3.79   12       42.6        2.7
  193   5   0   7 36.766  73.533   0.335    3.76   12       18.3        0.5
  194   5   2  -2 36.879  73.759   0.335    3.74   12      124.3       22.3
  195   5   2   2 36.879  73.759   0.335    3.74   12       15.9        0.4
  196   4   1  -8 37.085  74.169   0.337    3.7    12      154.4       34.1
  197   4   1   8 37.085  74.169   0.337    3.7    12      144.3       29.8
  198   4   0   9 37.196  74.392   0.338    3.68   12        5.2        0.0
  199   6   0   4 37.24   74.481   0.338    3.68   12      120.0       20.5
  200   2   0  11 37.333  74.665   0.339    3.66   12       48.2        3.3
  201   5   2  -3 37.695  75.389   0.342    3.6    12        5.5        0.0
  202   5   2   3 37.695  75.389   0.342    3.6    12        4.7        0.0
  203   4   3  -4 37.771  75.543   0.342    3.58   12       34.8        1.7
  204   4   3   4 37.771  75.543   0.342    3.58   12       14.7        0.3
  205   5   1  -6 37.839  75.679   0.343    3.57   12       59.9        4.9
  206   5   1   6 37.839  75.679   0.343    3.57   12       66.6        6.1
  207   2   2 -10 38.162  76.324   0.345    3.52    6       10.9        0.1
  208   2   2  10 38.162  76.324   0.345    3.52    6       24.9        0.4
  209   6   1   0 38.351  76.703   0.347    3.49   12       44.3        2.6
  210   4   2  -7 38.359  76.718   0.347    3.49   12       83.2        9.3
  211   4   2   7 38.359  76.718   0.347    3.49   12       26.3        0.9
  212   6   1  -1 38.513  77.025   0.348    3.46   12       17.1        0.4
  213   6   1   1 38.513  77.025   0.348    3.46   12       89.5       10.7
  214   3   1 -10 38.689  77.378   0.349    3.44   12       36.1        1.7
  215   3   1  10 38.689  77.378   0.349    3.44   12       13.6        0.2
  216   6   0   5 38.699  77.398   0.35     3.43   12       11.8        0.2
  217   3   2  -9 38.783  77.565   0.35     3.42   12       56.6        4.2
  218   3   2   9 38.783  77.565   0.35     3.42   12       51.9        3.6
  219   5   2  -4 38.826  77.652   0.35     3.41   12      110.5       16.1
  220   5   2   4 38.826  77.652   0.35     3.41   12      114.8       17.4
  221   2   1 -11 38.917  77.835   0.351    3.4    12       43.6        2.5
  222   2   1  11 38.917  77.835   0.351    3.4    12       46.6        2.9
  223   0   0  12 38.942  77.884   0.351    3.4     2       60.6        0.8
  224   6   1  -2 38.996  77.991   0.352    3.39   12       59.4        4.6
  225   6   1   2 38.996  77.991   0.352    3.39   12       64.2        5.4
  226   5   0   8 39.197  78.395   0.353    3.36   12       43.8        2.5
  227   4   3  -5 39.224  78.447   0.353    3.36   12        4.8        0.0
  228   4   3   5 39.224  78.447   0.353    3.36   12       95.2       11.7
  229   1   0  12 39.466  78.932   0.355    3.32   12       11.2        0.2
  230   6   1  -3 39.797  79.594   0.358    3.28   12       11.8        0.2
  231   6   1   3 39.797  79.594   0.358    3.28   12       79.2        8.0
  232   4   1  -9 39.829  79.658   0.358    3.28   12        1.5        0.0
  233   4   1   9 39.829  79.658   0.358    3.28   12       98.7       12.3
  234   5   1  -7 39.931  79.861   0.359    3.26   12        0.8        0.0
  235   5   1   7 39.931  79.861   0.359    3.26   12       33.8        1.4
  236   3   0  11 39.963  79.926   0.359    3.26   12        6.2        0.0
  237   3   3  -8 40.241  80.482   0.361    3.22    6      177.1       19.5
  238   3   3   8 40.241  80.482   0.361    3.22    6       60.5        2.3
  239   4   0  10 40.257  80.514   0.361    3.22   12       19.4        0.5
  240   5   2  -5 40.267  80.534   0.361    3.22   12        9.2        0.1
  241   5   2   5 40.267  80.534   0.361    3.22   12       23.0        0.7
  242   6   0   6 40.46   80.919   0.363    3.2    12       67.4        5.6
  243   1   1 -12 40.508  81.016   0.363    3.19    6       49.5        1.5
  244   1   1  12 40.508  81.016   0.363    3.19    6      167.8       17.4
  245   4   2  -8 40.761  81.521   0.365    3.16   12       29.9        1.1
  246   4   2   8 40.761  81.521   0.365    3.16   12        5.2        0.0
  247   6   1  -4 40.912  81.824   0.366    3.15   12        1.5        0.0
  248   6   1   4 40.912  81.824   0.366    3.15   12       23.5        0.7
  249   4   4   0 40.962  81.925   0.366    3.14    6      129.5       10.2
  250   4   3  -6 40.978  81.957   0.367    3.14   12        8.7        0.1
  251   4   3   6 40.978  81.957   0.367    3.14   12        7.9        0.1
  252   2   0  12 41.027  82.053   0.367    3.14   12        0.4        0.0
  253   5   3   0 41.48   82.96    0.37     3.09   12       12.3        0.2
  254   7   0   0 41.48   82.96    0.37     3.09    6       11.7        0.1
  255   4   4  -2 41.597  83.193   0.371    3.08    6        8.9        0.0
  256   4   4   2 41.597  83.193   0.371    3.08    6      194.8       22.6
  257   5   3  -1 41.638  83.277   0.371    3.07   12       19.2        0.4
  258   5   3   1 41.638  83.277   0.371    3.07   12       40.7        2.0
  259   7   0   1 41.638  83.277   0.371    3.07   12       73.5        6.4
  260   3   2 -10 41.811  83.623   0.373    3.06   12       52.2        3.2
  261   3   2  10 41.811  83.623   0.373    3.06   12       32.5        1.2
  262   5   0   9 41.903  83.806   0.373    3.05   12       30.2        1.1
  263   5   2  -6 42.012  84.024   0.374    3.04   12       21.8        0.6
  264   5   2   6 42.012  84.024   0.374    3.04   12       72.3        6.1
  265   3   1 -11 42.036  84.071   0.374    3.03   12       44.2        2.3
  266   3   1  11 42.036  84.071   0.374    3.03   12       69.7        5.7
  267   5   3  -2 42.113  84.225   0.375    3.03   12       11.6        0.2
  268   5   3   2 42.113  84.225   0.375    3.03   12       11.4        0.2
  269   7   0   2 42.113  84.225   0.375    3.03   12        7.4        0.1
  270   5   1  -8 42.311  84.622   0.376    3.01   12       33.0        1.3
  271   5   1   8 42.311  84.622   0.376    3.01   12       18.9        0.4
  272   6   1  -5 42.337  84.673   0.376    3.01   12       91.3        9.7
  273   6   1   5 42.337  84.673   0.376    3.01   12        9.8        0.1
  274   6   0   7 42.519  85.038   0.378    2.99   12        4.6        0.0
  275   2   1 -12 42.575  85.151   0.378    2.99   12       84.7        8.3
  276   2   1  12 42.575  85.151   0.378    2.99   12       99.6       11.5
  277   4   1 -10 42.842  85.684   0.38     2.97   12      115.1       15.2
  278   4   1  10 42.842  85.684   0.38     2.97   12       17.1        0.3
  279   5   3  -3 42.902  85.803   0.381    2.96   12       91.7        9.6
  280   5   3   3 42.902  85.803   0.381    2.96   12       41.1        1.9
  281   7   0   3 42.902  85.803   0.381    2.96   12       13.9        0.2
  282   6   2   0 43.026  86.052   0.381    2.95   12       16.7        0.3
  283   4   3  -7 43.034  86.067   0.381    2.95   12       23.6        0.6
  284   4   3   7 43.034  86.067   0.381    2.95   12       70.9        5.7
  285   6   2  -1 43.184  86.367   0.383    2.94   12       14.2        0.2
  286   6   2   1 43.184  86.367   0.383    2.94   12       97.4       10.8
  287   1   0  13 43.429  86.858   0.384    2.92   12        6.1        0.0
  288   4   2  -9 43.447  86.895   0.384    2.92   12       13.5        0.2
  289   4   2   9 43.447  86.895   0.384    2.92   12       73.9        6.2
  290   4   4  -4 43.49   86.98    0.385    2.92    6      115.6        7.5
  291   4   4   4 43.49   86.98    0.385    2.92    6      203.9       23.4
  292   4   0  11 43.579  87.159   0.385    2.91   12       43.6        2.1
  293   3   0  12 43.604  87.207   0.386    2.91   12      147.3       24.4
  294   6   2  -2 43.656  87.312   0.386    2.91   12       11.6        0.1
  295   6   2   2 43.656  87.312   0.386    2.91   12       31.6        1.1
  296   5   3  -4 44.004  88.007   0.388    2.88   12       12.9        0.2
  297   5   3   4 44.004  88.007   0.388    2.88   12       40.1        1.8
  298   7   0   4 44.004  88.007   0.388    2.88   12       54.8        3.4
  299   5   2  -7 44.061  88.122   0.389    2.88   12       15.2        0.3
  300   5   2   7 44.061  88.122   0.389    2.88   12       39.8        1.8
  301   6   1  -6 44.069  88.139   0.389    2.88   12       34.4        1.3
  302   6   1   6 44.069  88.139   0.389    2.88   12       26.3        0.8
  303   6   2  -3 44.442  88.885   0.391    2.86   12        3.0        0.0
  304   6   2   3 44.442  88.885   0.391    2.86   12       65.4        4.7
  305   6   0   8 44.88   89.76    0.394    2.83   12       49.2        2.6
  306   5   0  10 44.896  89.792   0.395    2.83   12       18.9        0.4
  307   2   0  13 44.969  89.938   0.395    2.83   12       23.1        0.6
  308   5   1  -9 44.987  89.974   0.395    2.83   12       26.2        0.8
  309   5   1   9 44.987  89.974   0.395    2.83   12       26.0        0.7


  X-ray diffraction powder data (I)...X-Ray wave length =  1.78892 (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   5.43   10.859  9.45293      418.0     38.3     38.4     5.6
    2   0   0   2   6.013  12.026  8.5385       185.4     17.0     17.0     5.6
    3   1   0   1   6.209  12.418  8.27039     1090.6    100.0    100.0     5.6
    4   1   0   2   8.115  16.23   6.33632       56.5      5.2      5.2     5.6
    5   1   1   0   9.433  18.866  5.45765      321.6     29.5     29.4     5.6
    6   1   0   3  10.569  21.139  4.87645       16.9      1.5      1.5     5.6
    7   2   0   0  10.909  21.817  4.72646      170.9     15.7     15.6     5.6
    8   1   1   2  11.216  22.432  4.59853      312.0     28.6     28.4     5.6
    9   2   0   1  11.324  22.648  4.55521       79.9      7.3      7.3     5.6
   10   0   0   4  12.094  24.188  4.26925       27.5      2.5      2.5     5.6
   11   1   0   4  13.291  26.581  3.89084       24.1      2.2      2.2     5.6
   12   2   0   3  14.24   28.479  3.63635      290.0     26.6     26.3     5.6
   13   2   1   0  14.498  28.996  3.57287       48.2      4.4      4.4     5.6
   14   2   1   1  14.819  29.638  3.49715      154.3     14.2     14.0     5.6
   15   1   1   4  15.426  30.853  3.36264      468.3     42.9     42.4     5.6
   16   2   1   2  15.746  31.493  3.29595       22.5      2.1      2.0     5.6
   17   1   0   5  16.168  32.337  3.21217       25.2      2.3      2.3     5.6
   18   2   0   4  16.399  32.798  3.16816       10.9      1.0      1.0     5.6
   19   3   0   1  16.778  33.555  3.09867       99.8      9.2      9.0     5.7
   20   2   1   3  17.192  34.384  3.02616      181.0     16.6     16.3     5.7
   21   3   0   2  17.613  35.225  2.95611       24.1      2.2      2.2     5.7
   22   2   0   5  18.851  37.702  2.76828      116.9     10.7     10.5     5.7
   23   3   0   3  18.933  37.865  2.7568       249.9     22.9     22.5     5.7
   24   2   1   4  19.053  38.107  2.73996      117.3     10.8     10.5     5.7
   25   3   0   4  20.659  41.319  2.53523      118.5     10.9     10.6     5.7
   26   1   1   6  20.759  41.518  2.52362       37.5      3.4      3.4     5.7
   27   3   1   2  20.909  41.818  2.50628       22.0      2.0      2.0     5.7
   28   3   1   3  22.062  44.125  2.38133       51.1      4.7      4.6     5.7
   29   4   0   0  22.24   44.48   2.36323       15.1      1.4      1.3     5.7
   30   3   0   5  22.72   45.439  2.31592       20.2      1.9      1.8     5.7
   31   2   2   4  22.894  45.787  2.29927       84.0      7.7      7.5     5.7
   32   3   2   0  24.359  48.718  2.16865       12.5      1.1      1.1     5.7
   33   3   2   1  24.567  49.135  2.15137       14.1      1.3      1.3     5.7
   34   3   1   5  25.474  50.947  2.07968       34.0      3.1      3.0     5.8
   35   4   1   0  25.697  51.394  2.0628        26.9      2.5      2.4     5.8
   36   4   1   1  25.898  51.796  2.04791       11.6      1.1      1.0     5.8
   37   2   1   7  26.357  52.714  2.01472       15.5      1.4      1.4     5.8
   38   1   1   8  26.74   53.479  1.98797       11.2      1.0      1.0     5.8
   39   2   2   6  27.007  54.014  1.96975       54.7      5.0      4.8     5.8
   40   2   0   8  27.373  54.745  1.94542       17.1      1.6      1.5     5.8
   41   4   1   3  27.465  54.93   1.93938       48.8      4.5      4.3     5.8
   42   3   1   6  27.636  55.272  1.92833       16.3      1.5      1.4     5.8
   43   4   1   4  28.789  57.577  1.85735      116.3     10.7     10.2     5.8
   44   3   3   0  29.451  58.901  1.81922       44.8      4.1      3.9     5.8
   45   3   1   7  30.054  60.109  1.78598       16.8      1.5      1.5     5.8
   46   3   3   2  30.179  60.359  1.77928       47.2      4.3      4.1     5.8
   47   4   2   1  30.227  60.454  1.77674       13.6      1.2      1.2     5.8
   48   3   0   8  30.406  60.812  1.76727       44.0      4.0      3.8     5.8
   49   4   1   5  30.435  60.871  1.76573       43.6      4.0      3.8     5.8
   50   5   0   4  31.16   62.32   1.72867       20.3      1.9      1.8     5.8
   51   3   2   6  31.234  62.468  1.72497       20.5      1.9      1.8     5.8
   52   4   0   7  31.8    63.6    1.6974        25.3      2.3      2.2     5.9
   53   2   2   8  32.141  64.281  1.68132      105.7      9.7      9.2     5.9
   54   2   1   9  32.26   64.519  1.67579       17.8      1.6      1.5     5.9
   55   4   1   6  32.379  64.759  1.67025       28.7      2.6      2.5     5.9
   56   5   1   2  32.49   64.98   1.6652        16.7      1.5      1.5     5.9
   57   3   1   8  32.707  65.415  1.65534       14.3      1.3      1.2     5.9
   58   5   1   3  33.351  66.703  1.62697       13.1      1.2      1.1     5.9
   59   3   2   7  33.494  66.989  1.62082       28.2      2.6      2.4     5.9
   60   4   1   7  34.6    69.201  1.57517       39.0      3.6      3.4     5.9
   61   3   2   8  36.012  72.025  1.52129       18.0      1.7      1.5     5.9
   62   5   2   0  36.222  72.444  1.51368       26.1      2.4      2.2     5.9
   63   3   0  10  36.567  73.133  1.50138       13.1      1.2      1.1     6.0
   64   5   2   2  36.879  73.759  1.49044       22.7      2.1      1.9     6.0
   65   4   1   8  37.085  74.169  1.48336       64.0      5.9      5.5     6.0
   66   6   0   4  37.24   74.481  1.47806       20.5      1.9      1.7     6.0
   67   5   1   6  37.839  75.679  1.45808       11.1      1.0      0.9     6.0
   68   4   2   7  38.359  76.718  1.44132       12.9      1.2      1.1     6.0
   69   5   2   4  38.826  77.652  1.42666       33.5      3.1      2.8     6.0
   70   4   3   5  39.224  78.447  1.41451       14.3      1.3      1.2     6.0
   71   4   1   9  39.829  79.658  1.3965        12.3      1.1      1.0     6.0
   72   3   3   8  40.241  80.482  1.3846        23.1      2.1      1.9     6.0
   73   1   1  12  40.508  81.016  1.37704       18.9      1.7      1.6     6.1
   74   4   4   2  41.597  83.193  1.34732       22.6      2.1      1.9     6.1
   75   5   2   6  42.012  84.024  1.33643       14.1      1.3      1.2     6.1
   76   6   1   5  42.337  84.673  1.3281        11.5      1.1      1.0     6.1
   77   2   1  12  42.575  85.151  1.32207       19.7      1.8      1.6     6.1
   78   4   1  10  42.842  85.684  1.31543       15.5      1.4      1.3     6.1
   79   5   3   3  42.902  85.803  1.31395       11.8      1.1      1.0     6.1
   80   4   4   4  43.49   86.98   1.29965       31.0      2.8      2.6     6.1
   81   3   0  12  43.604  87.207  1.29695       26.5      2.4      2.2     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)