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       ***
                  ***********************
COQUIMBITE

3, f-coquimbite

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


Hexagonal  P 3(-)1c  Z = 4

P3(-)1c

13 .4 .15

Ref.Str.:

         Demartin F., Castellano C., Gramaccioli C.M., Campostrini I. (2010)

         * Canad. Mineral., 48, 323-333

         L: $Al0.761 Fe3.239 S6 O42 H36$

         R: Locality - La Alcaparrosa, Chile.  N.A.D.

                   Initial data from BDM-file 

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

             a =  10.937    alpha =   90.0 
             b =  10.937    beta  =   90.0 
             c =  17.0813   gamma =  120.0 

    Unit cell volume (cub. angs.) =  1769.49

    Molar volume ( cub.cm/mol.) =   266.46

  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    = 0.76, Fe    = 0.24
   2 0.3333  0.6667  0.25     0.0    Fe    = 1.00
   3 0.6667  0.3333  0.0025   0.0    Fe    = 1.00
   4 0.2448  0.4152  0.1231   0.0    S     = 1.00
   5 0.3185  0.3456  0.0911   0.0    O     = 1.00
   6 0.1086  0.3114  0.1551   0.0    O     = 1.00
   7 0.2198  0.4942  0.0602   0.0    O     = 1.00
   8 0.3358  0.5162  0.1845   0.0    O     = 1.00
   9 0.1667  0.0707  0.0622   0.0    H(2)O = 1.00
  10 0.4492  0.1164  0.2099   0.0    H(2)O = 1.00
  11 0.572   0.1622  0.0712   0.0    H(2)O = 1.00
  12 0.1851  0.0205  0.0924   0.0    H     = 1.00
  13 0.2264  0.1545  0.076    0.0    H     = 1.00
  14 0.3722  0.0384  0.2091   0.0    H     = 1.00
  15 0.5068  0.102   0.2363   0.0    H     = 0.5 , H     = 0.0 
  16 0.4342  0.1729  0.2362   0.0    H     = 0.5 , H     = 0.0 
  17 0.593   0.0987  0.0751   0.0    H     = 1.00
  18 0.5317  0.1528  0.1142   0.0    H     = 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     0.0025
     4       4     0.2448     0.4152     0.1231
     5       5     0.3185     0.3456     0.0911
     6       6     0.1086     0.3114     0.1551
     7       7     0.2198     0.4942     0.0602
     8       8     0.3358     0.5162     0.1845
     9       9     0.1667     0.0707     0.0622
    10      10     0.4492     0.1164     0.2099
    11      11     0.572      0.1622     0.0712
    12      12     0.1851     0.0205     0.0924
    13      13     0.2264     0.1545     0.076 
    14      14     0.3722     0.0384     0.2091
    15      15     0.5068     0.102      0.2363
    16      16     0.4342     0.1729     0.2362
    17      17     0.593      0.0987     0.0751
    18      18     0.5317     0.1528     0.1142
    19       4     0.5848     0.8296     0.1231
    20       4     0.1704     0.7552     0.1231
    21       5     0.6544     0.9728     0.0911
    22       5     0.0272     0.6815     0.0911
    23       6     0.6886     0.7972     0.1551
    24       6     0.2028     0.8914     0.1551
    25       7     0.5058     0.7256     0.0602
    26       7     0.2744     0.7802     0.0602
    27       8     0.4838     0.8195     0.1845
    28       8     0.1805     0.6642     0.1845
    29       9     0.9293     0.096      0.0622
    30       9     0.904      0.8333     0.0622
    31      10     0.8837     0.3329     0.2099
    32      10     0.6671     0.5508     0.2099
    33      11     0.8378     0.4098     0.0712
    34      11     0.5902     0.428      0.0712
    35      12     0.9795     0.1646     0.0924
    36      12     0.8354     0.8149     0.0924
    37      13     0.8455     0.0719     0.076 
    38      13     0.9281     0.7736     0.076 
    39      14     0.9616     0.3338     0.2091
    40      14     0.6662     0.6278     0.2091
    41      15     0.898      0.4048     0.2363
    42      15     0.5952     0.4932     0.2363
    43      16     0.8271     0.2613     0.2362
    44      16     0.7387     0.5658     0.2362
    45      17     0.9013     0.4943     0.0751
    46      17     0.5057     0.407      0.0751
    47      18     0.8472     0.3789     0.1142
    48      18     0.6211     0.4683     0.1142
    49       1     0.0        0.0        0.5   
    50       2     0.6667     0.3333     0.75  
    51       3     0.3333     0.6667     0.5025
    52       4     0.4152     0.2448     0.6231
    53       5     0.3456     0.3185     0.5911
    54       6     0.3114     0.1086     0.6551
    55       7     0.4942     0.2198     0.5602
    56       8     0.5162     0.3358     0.6845
    57       9     0.0707     0.1667     0.5623
    58      10     0.1164     0.4492     0.7099
    59      11     0.1622     0.572      0.5712
    60      12     0.0205     0.1851     0.5924
    61      13     0.1545     0.2264     0.576 
    62      14     0.0384     0.3722     0.7091
    63      15     0.102      0.5068     0.7363
    64      16     0.1729     0.4342     0.7362
    65      17     0.0987     0.593      0.5751
    66      18     0.1528     0.5317     0.6142
    67       4     0.8296     0.5848     0.6231
    68       4     0.7552     0.1704     0.6231
    69       5     0.9728     0.6544     0.5911
    70       5     0.6815     0.0272     0.5911
    71       6     0.7972     0.6886     0.6551
    72       6     0.8914     0.2028     0.6551
    73       7     0.7256     0.5058     0.5602
    74       7     0.7802     0.2744     0.5602
    75       8     0.8195     0.4838     0.6845
    76       8     0.6642     0.1805     0.6845
    77       9     0.096      0.9293     0.5623
    78       9     0.8333     0.904      0.5623
    79      10     0.3329     0.8837     0.7099
    80      10     0.5508     0.6671     0.7099
    81      11     0.4098     0.8378     0.5712
    82      11     0.428      0.5902     0.5712
    83      12     0.1646     0.9795     0.5924
    84      12     0.8149     0.8354     0.5924
    85      13     0.0719     0.8455     0.576 
    86      13     0.7736     0.9281     0.576 
    87      14     0.3338     0.9616     0.7091
    88      14     0.6278     0.6662     0.7091
    89      15     0.4048     0.898      0.7363
    90      15     0.4932     0.5952     0.7363
    91      16     0.2613     0.8271     0.7362
    92      16     0.5658     0.7387     0.7362
    93      17     0.4943     0.9013     0.5751
    94      17     0.407      0.5057     0.5751
    95      18     0.3789     0.8472     0.6142
    96      18     0.4683     0.6211     0.6142
    97       3     0.3333     0.6667     0.9975
    98       4     0.7552     0.5848     0.8769
    99       5     0.6815     0.6544     0.9089
   100       6     0.8914     0.6886     0.8449
   101       7     0.7802     0.5058     0.9398
   102       8     0.6642     0.4838     0.8155
   103       9     0.8333     0.9293     0.9377
   104      10     0.5508     0.8837     0.7901
   105      11     0.428      0.8378     0.9288
   106      12     0.8149     0.9795     0.9076
   107      13     0.7736     0.8455     0.924 
   108      14     0.6278     0.9616     0.7909
   109      15     0.4932     0.898      0.7637
   110      16     0.5658     0.8271     0.7638
   111      17     0.407      0.9013     0.9249
   112      18     0.4683     0.8472     0.8858
   113       4     0.4152     0.1704     0.8769
   114       4     0.8296     0.2448     0.8769
   115       5     0.3456     0.0272     0.9089
   116       5     0.9728     0.3185     0.9089
   117       6     0.3114     0.2028     0.8449
   118       6     0.7972     0.1086     0.8449
   119       7     0.4942     0.2744     0.9398
   120       7     0.7256     0.2198     0.9398
   121       8     0.5162     0.1805     0.8155
   122       8     0.8195     0.3358     0.8155
   123       9     0.0707     0.904      0.9377
   124       9     0.096      0.1667     0.9377
   125      10     0.1163     0.6671     0.7901
   126      10     0.3329     0.4492     0.7901
   127      11     0.1622     0.5902     0.9288
   128      11     0.4098     0.572      0.9288
   129      12     0.0205     0.8354     0.9076
   130      12     0.1646     0.1851     0.9076
   131      13     0.1545     0.9281     0.924 
   132      13     0.0719     0.2264     0.924 
   133      14     0.0384     0.6662     0.7909
   134      14     0.3338     0.3722     0.7909
   135      15     0.102      0.5952     0.7637
   136      15     0.4048     0.5068     0.7637
   137      16     0.1729     0.7387     0.7638
   138      16     0.2613     0.4342     0.7638
   139      17     0.0987     0.5057     0.9249
   140      17     0.4943     0.593      0.9249
   141      18     0.1528     0.6211     0.8858
   142      18     0.3789     0.5317     0.8858
   143       3     0.6667     0.3333     0.4975
   144       4     0.5848     0.7552     0.3769
   145       5     0.6544     0.6815     0.4089
   146       6     0.6886     0.8914     0.3449
   147       7     0.5058     0.7802     0.4398
   148       8     0.4838     0.6642     0.3155
   149       9     0.9293     0.8333     0.4377
   150      10     0.8837     0.5508     0.2901
   151      11     0.8378     0.428      0.4288
   152      12     0.9795     0.8149     0.4076
   153      13     0.8455     0.7736     0.424 
   154      14     0.9616     0.6278     0.2909
   155      15     0.898      0.4932     0.2637
   156      16     0.8271     0.5658     0.2638
   157      17     0.9013     0.407      0.4249
   158      18     0.8472     0.4683     0.3858
   159       4     0.1704     0.4152     0.3769
   160       4     0.2448     0.8296     0.3769
   161       5     0.0272     0.3456     0.4089
   162       5     0.3185     0.9728     0.4089
   163       6     0.2028     0.3114     0.3449
   164       6     0.1086     0.7972     0.3449
   165       7     0.2744     0.4942     0.4398
   166       7     0.2198     0.7256     0.4398
   167       8     0.1805     0.5162     0.3155
   168       8     0.3358     0.8195     0.3155
   169       9     0.904      0.0707     0.4377
   170       9     0.1667     0.096      0.4377
   171      10     0.6671     0.1163     0.2901
   172      10     0.4492     0.3329     0.2901
   173      11     0.5902     0.1622     0.4288
   174      11     0.572      0.4098     0.4288
   175      12     0.8354     0.0205     0.4076
   176      12     0.1851     0.1646     0.4076
   177      13     0.9281     0.1545     0.424 
   178      13     0.2264     0.0719     0.424 
   179      14     0.6662     0.0384     0.2909
   180      14     0.3722     0.3338     0.2909
   181      15     0.5952     0.102      0.2637
   182      15     0.5068     0.4048     0.2637
   183      16     0.7387     0.1729     0.2638
   184      16     0.4342     0.2613     0.2638
   185      17     0.5057     0.0987     0.4249
   186      17     0.593      0.4943     0.4249
   187      18     0.6211     0.1528     0.3858
   188      18     0.5317     0.3789     0.3858


X-ray density (g/cm cub.)   =      2.14

MU (1/cm) =      93.571    Mass attenuation coefficient (cm**2/g) =     43.811

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

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

    1   Al   ,Fe             2.76         6
                                                 1.9085       9
                                                 1.9084       9
                                                 1.9085       9
                                                 1.9085       9
                                                 1.9084       9
                                                 1.9085       9
    2    Fe                  2.76         6
                                                 2.0008       8
                                                 2.0007       8
                                                 2.0006       8
                                                 2.0008       8
                                                 2.0007       8
                                                 2.0006       8
    3    Fe                  2.76         6
                                                 2.0038      11
                                                 2.0038      11
                                                 2.0038      11
                                                 1.9763       7
                                                 1.9763       7
                                                 1.9761       7
    4    S                   2.148        4
                                                 1.4623       5
                                                 1.4547       6
                                                 1.4872       7
                                                 1.4878       8
    5    O                   3.432        5
                                                 2.3966       6
                                                 2.4161       7
                                                 2.3896       8
                                                 2.6553       9
                                                 2.6614      11
    6    O                   3.432        8
                                                 2.3966       5
                                                 2.3814       7
                                                 2.425        8
                                                 3.3942       9
                                                 2.6994       9
                                                 2.7503      10
                                                 3.4028       6
                                                 3.3743       8
    7    O                   3.432        8
                                                 2.4161       5
                                                 2.3814       6
                                                 2.4231       8
                                                 2.8767       7
                                                 2.8767       7
                                                 2.9918       8
                                                 2.6834      11
                                                 2.8835      11
    8    O                   3.432       10
                                                 2.3896       5
                                                 2.425        6
                                                 2.4231       7
                                                 2.9918       7
                                                 2.8731       8
                                                 2.8731       8
                                                 2.7613       8
                                                 3.3743       6
                                                 2.8092       8
                                                 3.3616      10
    9    H(2)O               3.6          8
                                                 2.6553       5
                                                 3.3942       6
                                                 2.6994       6
                                                 2.7449       9
                                                 2.7449       9
                                                 3.4422       5
                                                 2.6522       9
                                                 2.6523       9
   10    H(2)O               3.6          6
                                                 2.6448      11
                                                 2.7503       6
                                                 3.4779       8
                                                 3.3616       8
                                                 2.7484      10
                                                 2.735       10
   11    H(2)O               3.6          7
                                                 2.6448      10
                                                 2.6614       5
                                                 2.8126      11
                                                 2.8126      11
                                                 3.5132       5
                                                 2.8836       7
                                                 2.6833       7
   12    H                   1.8          1
                                                 0.8469       9
   13    H                   1.8          1
                                                 0.8507       9
   14    H                   1.8          1
                                                 0.8476      10
   15   H    ,H              1.8          1
                                                 0.8502      10
   16   H    ,H              1.8          1
                                                 0.844       10
   17    H                   1.8          1
                                                 0.8361      11
   18    H                   1.8          1
                                                 0.8356      11

  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  5.419  10.838   0.053  221.29    6       97.5      403.4
    2   0   0   2  6.012  12.023   0.059  179.37    2      134.4      207.1
    3   1   0   1  6.199  12.398   0.06   168.56   12      120.5      938.4
    4   1   0   2  8.107  16.214   0.079   97.63   12       48.1       86.5
    5   1   1   0  9.414  18.828   0.091   71.83    6      155.6      333.2
    6   1   0   3 10.562  21.123   0.102   56.62   12       22.3       10.8
    7   2   0   0 10.887  21.774   0.106   53.17    6      121.2      149.7
    8   1   1  -2 11.199  22.399   0.109   50.12    6       67.6       43.9
    9   1   1   2 11.199  22.399   0.109   50.12    6      177.1      301.2
   10   2   0   1 11.303  22.606   0.11    49.17   12       58.3       64.0
   11   0   0   4 12.091  24.181   0.117   42.71    2       96.7       25.5
   12   2   0   2 12.472  24.944   0.121   40.01   12       10.3        1.6
   13   1   0   4 13.283  26.566   0.128   35.03   12       42.1       23.8
   14   2   0   3 14.221  28.442   0.137   30.31   12      155.9      282.4
   15   2   1   0 14.469  28.937   0.14    29.21   12       61.8       42.8
   16   2   1  -1 14.79   29.58    0.143   27.87   12      122.6      160.6
   17   2   1   1 14.79   29.58    0.143   27.87   12        7.2        0.6
   18   1   1  -4 15.412  30.824   0.149   25.52    6      129.4       81.9
   19   1   1   4 15.412  30.824   0.149   25.52    6      290.6      413.1
   20   2   1  -2 15.719  31.437   0.151   24.46   12       14.1        1.9
   21   2   1   2 15.719  31.437   0.151   24.46   12       47.6       21.3
   22   1   0   5 16.161  32.322   0.156   23.04   12       57.5       29.2
   23   2   0   4 16.382  32.764   0.158   22.37   12       39.4       13.3
   24   3   0   0 16.458  32.915   0.158   22.15    6       48.8       10.1
   25   3   0   1 16.744  33.489   0.161   21.33   12      121.9      121.4
   26   2   1  -3 17.166  34.331   0.165   20.21   12      156.0      188.6
   27   2   1   3 17.166  34.331   0.165   20.21   12       28.9        6.5
   28   3   0   2 17.58   35.161   0.169   19.18   12       54.7       22.0
   29   0   0   6 18.312  36.624   0.176   17.54    2       89.9        9.1
   30   2   0   5 18.835  37.669   0.18    16.49   12      141.8      127.2
   31   3   0   3 18.902  37.803   0.181   16.36   12      213.6      286.2
   32   2   1  -4 19.028  38.057   0.182   16.12   12      101.2       63.3
   33   2   1   4 19.028  38.057   0.182   16.12   12       86.5       46.2
   34   2   2   0 19.095  38.19    0.183   16.0     6       44.5        6.1
   35   1   0   6 19.152  38.304   0.183   15.89   12        1.2        0.0
   36   3   1   0 19.907  39.813   0.19    14.59   12       31.8        5.7
   37   2   2  -2 20.089  40.179   0.192   14.29    6       62.6       10.7
   38   2   2   2 20.089  40.179   0.192   14.29    6        3.5        0.0
   39   3   1  -1 20.151  40.302   0.193   14.2    12       35.6        6.9
   40   3   1   1 20.151  40.302   0.193   14.2    12       16.1        1.4
   41   3   0   4 20.63   41.259   0.197   13.47   12      165.2      141.0
   42   1   1  -6 20.745  41.491   0.198   13.3     6      124.7       39.6
   43   1   1   6 20.745  41.491   0.198   13.3     6       34.5        3.0
   44   3   1  -2 20.869  41.738   0.199   13.13   12       31.1        4.9
   45   3   1   2 20.869  41.738   0.199   13.13   12       52.4       13.8
   46   2   1  -5 21.217  42.435   0.202   12.65   12       46.8       10.6
   47   2   1   5 21.217  42.435   0.202   12.65   12       10.5        0.5
   48   2   0   6 21.505  43.011   0.205   12.27   12       31.1        4.5
   49   3   1  -3 22.023  44.046   0.21    11.63   12       84.2       31.6
   50   3   1   3 22.023  44.046   0.21    11.63   12       65.8       19.3
   51   4   0   0 22.194  44.387   0.211   11.43    6       82.8       15.0
   52   1   0   7 22.242  44.484   0.212   11.38   12       24.8        2.7
   53   4   0   1 22.417  44.835   0.213   11.18   12       42.0        7.6
   54   3   0   5 22.691  45.382   0.216   10.88   12       72.1       21.7
   55   2   2  -4 22.858  45.715   0.217   10.7     6      214.0       93.9
   56   2   2   4 22.858  45.715   0.217   10.7     6       19.8        0.8
   57   4   0   2 23.078  46.157   0.219   10.47   12       24.2        2.4
   58   3   1  -4 23.563  47.126   0.223    9.99   12       35.6        4.8
   59   3   1   4 23.563  47.126   0.223    9.99   12       34.2        4.5
   60   2   1  -6 23.667  47.334   0.224    9.89   12       27.6        2.9
   61   2   1   6 23.667  47.334   0.224    9.89   12       42.1        6.7
   62   4   0   3 24.149  48.297   0.229    9.45   12       11.0        0.4
   63   3   2   0 24.307  48.615   0.23     9.31   12       56.8       11.5
   64   2   0   7 24.353  48.705   0.231    9.27   12       14.0        0.7
   65   3   2  -1 24.516  49.032   0.232    9.13   12       30.8        3.3
   66   3   2   1 24.516  49.032   0.232    9.13   12       57.8       11.7
   67   0   0   8 24.766  49.533   0.234    8.92    2       11.6        0.1
   68   3   0   6 25.028  50.055   0.236    8.71   12       44.6        6.6
   69   3   2  -2 25.135  50.269   0.237    8.62   12       45.2        6.7
   70   3   2   2 25.135  50.269   0.237    8.62   12        8.2        0.2
   71   1   0   8 25.431  50.863   0.24     8.4    12       26.8        2.3
   72   3   1  -5 25.437  50.874   0.24     8.39   12       96.6       30.0
   73   3   1   5 25.437  50.874   0.24     8.39   12       38.7        4.8
   74   4   0   4 25.59   51.18    0.241    8.28   12       29.4        2.7
   75   4   1   0 25.643  51.285   0.242    8.24   12       99.8       31.5
   76   4   1  -1 25.843  51.687   0.244    8.09   12       58.8       10.7
   77   4   1   1 25.843  51.687   0.244    8.09   12       13.7        0.6
   78   3   2  -3 26.142  52.283   0.246    7.89   12       36.9        4.1
   79   3   2   3 26.142  52.283   0.246    7.89   12        2.7        0.0
   80   2   1  -7 26.334  52.669   0.248    7.76   12       67.1       13.4
   81   2   1   7 26.334  52.669   0.248    7.76   12       10.0        0.3
   82   4   1  -2 26.439  52.878   0.249    7.69   12       39.6        4.6
   83   4   1   2 26.439  52.878   0.249    7.69   12       27.9        2.3
   84   1   1  -8 26.726  53.451   0.251    7.5     6       92.5       12.3
   85   1   1   8 26.726  53.451   0.251    7.5     6       15.3        0.3
   86   2   2  -6 26.973  53.947   0.254    7.34    6      182.5       46.9
   87   2   2   6 26.973  53.947   0.254    7.34    6      100.2       14.1
   88   2   0   8 27.357  54.713   0.257    7.11   12       78.8       16.9
   89   4   0   5 27.362  54.724   0.257    7.11   12       49.3        6.6
   90   4   1  -3 27.412  54.824   0.257    7.08   12        4.1        0.0
   91   4   1   3 27.412  54.824   0.257    7.08   12      129.3       45.4
   92   3   2  -4 27.507  55.014   0.258    7.02   12       20.9        1.2
   93   3   2   4 27.507  55.014   0.258    7.02   12       38.4        4.0
   94   3   0   7 27.599  55.197   0.259    6.97   12       43.6        5.1
   95   3   1  -6 27.6    55.201   0.259    6.97   12       26.5        1.9
   96   3   1   6 27.6    55.201   0.259    6.97   12       57.0        8.7
   97   5   0   0 28.176  56.351   0.264    6.65    6       21.9        0.6
   98   5   0   1 28.364  56.728   0.266    6.55   12        3.8        0.0
   99   1   0   9 28.728  57.456   0.269    6.36   12       61.5        9.2
  100   4   1  -4 28.736  57.473   0.269    6.36   12      189.7       87.8
  101   4   1   4 28.736  57.473   0.269    6.36   12      116.6       33.1
  102   5   0   2 28.924  57.848   0.27     6.27   12       32.8        2.6
  103   2   1  -8 29.194  58.388   0.273    6.14   12       50.7        6.0
  104   2   1   8 29.194  58.388   0.273    6.14   12       15.0        0.5
  105   3   2  -5 29.199  58.398   0.273    6.14   12       13.7        0.4
  106   3   2   5 29.199  58.398   0.273    6.14   12       14.3        0.5
  107   3   3   0 29.386  58.773   0.274    6.05    6      206.7       49.5
  108   4   0   6 29.428  58.856   0.275    6.03   12       14.7        0.5
  109   5   0   3 29.843  59.686   0.278    5.84   12       11.1        0.3
  110   4   2   0 29.98   59.961   0.279    5.78   12       18.2        0.7
  111   3   1  -7 30.02   60.039   0.28     5.77   12       40.5        3.6
  112   3   1   7 30.02   60.039   0.28     5.77   12       68.0       10.2
  113   3   3  -2 30.116  60.232   0.28     5.72    6      164.1       29.5
  114   3   3   2 30.116  60.232   0.28     5.72    6      134.8       19.9
  115   4   2  -1 30.161  60.323   0.281    5.7    12       30.2        2.0
  116   4   2   1 30.161  60.323   0.281    5.7    12       66.9        9.8
  117   3   0   8 30.379  60.759   0.283    5.61   12      145.7       45.7
  118   4   1  -5 30.384  60.768   0.283    5.61   12       56.9        7.0
  119   4   1   5 30.384  60.768   0.283    5.61   12      131.7       37.3
  120   2   0   9 30.512  61.024   0.284    5.56   12       44.6        4.2
  121   4   2  -2 30.701  61.402   0.285    5.48   12       36.8        2.8
  122   4   2   2 30.701  61.402   0.285    5.48   12       28.2        1.7
  123   5   0   4 31.101  62.202   0.289    5.33   12       98.7       19.9
  124   3   2  -6 31.187  62.375   0.289    5.3    12       97.0       19.1
  125   3   2   6 31.187  62.375   0.289    5.3    12       35.0        2.5
  126   0   0  10 31.577  63.155   0.293    5.15    2       49.7        0.8
  127   4   2  -3 31.588  63.177   0.293    5.15   12       21.0        0.9
  128   4   2   3 31.588  63.177   0.293    5.15   12       46.5        4.3
  129   5   1   0 31.721  63.443   0.294    5.1    12       67.5        8.9
  130   4   0   7 31.759  63.519   0.294    5.09   12       88.0       15.1
  131   5   1  -1 31.897  63.794   0.295    5.04   12       34.5        2.3
  132   5   1   1 31.897  63.794   0.295    5.04   12       17.6        0.6
  133   2   2  -8 32.108  64.216   0.297    4.97    6      161.3       24.8
  134   2   2   8 32.108  64.216   0.297    4.97    6      298.8       85.0
  135   1   0  10 32.147  64.294   0.297    4.96   12       35.2        2.4
  136   2   1  -9 32.237  64.473   0.298    4.93   12       86.7       14.2
  137   2   1   9 32.237  64.473   0.298    4.93   12       53.0        5.3
  138   3   3  -4 32.244  64.489   0.298    4.92    6      105.0       10.4
  139   3   3   4 32.244  64.489   0.298    4.92    6        0.9        0.0
  140   4   1  -6 32.329  64.658   0.299    4.9    12       76.5       11.0
  141   4   1   6 32.329  64.658   0.299    4.9    12      100.4       18.9
  142   5   1  -2 32.42   64.84    0.3      4.87   12       49.7        4.6
  143   5   1   2 32.42   64.84    0.3      4.87   12       77.8       11.3
  144   3   1  -8 32.673  65.345   0.302    4.79   12       73.0        9.8
  145   3   1   8 32.673  65.345   0.302    4.79   12       50.4        4.7
  146   5   0   5 32.677  65.355   0.302    4.78   12        7.6        0.1
  147   4   2  -4 32.808  65.616   0.303    4.74   12       62.5        7.1
  148   4   2   4 32.808  65.616   0.303    4.74   12        9.8        0.2
  149   1   1 -10 33.271  66.542   0.307    4.6     6       30.1        0.8
  150   1   1  10 33.271  66.542   0.307    4.6     6       11.4        0.1
  151   5   1  -3 33.282  66.564   0.307    4.6    12       73.1        9.4
  152   5   1   3 33.282  66.564   0.307    4.6    12       43.4        3.3
  153   3   0   9 33.359  66.718   0.307    4.58   12        9.0        0.1
  154   3   2  -7 33.448  66.896   0.308    4.55   12       68.4        8.2
  155   3   2   7 33.448  66.896   0.308    4.55   12      101.1       17.8
  156   2   0  10 33.826  67.651   0.311    4.45   12       26.0        1.2
  157   4   0   8 34.338  68.676   0.315    4.31   12       18.7        0.6
  158   4   2  -5 34.343  68.685   0.315    4.31   12       30.0        1.5
  159   4   2   5 34.343  68.685   0.315    4.31   12        8.6        0.1
  160   5   1  -4 34.47   68.94    0.316    4.28   12       10.7        0.2
  161   5   1   4 34.47   68.94    0.316    4.28   12       42.7        3.0
  162   6   0   0 34.514  69.028   0.317    4.26    6      145.3       17.2
  163   4   1  -7 34.55   69.101   0.317    4.26   12      114.1       21.2
  164   4   1   7 34.55   69.101   0.317    4.26   12        4.8        0.0
  165   5   0   6 34.552  69.104   0.317    4.25   12       21.8        0.8
  166   6   0   1 34.682  69.364   0.318    4.22   12       22.9        0.8
  167   4   3   0 35.059  70.119   0.321    4.13   12       20.4        0.7
  168   6   0   2 35.184  70.368   0.322    4.1    12       13.2        0.3
  169   4   3  -1 35.226  70.452   0.322    4.09   12       28.4        1.3
  170   4   3   1 35.226  70.452   0.322    4.09   12        9.1        0.1
  171   2   1 -10 35.465  70.929   0.324    4.04   12        2.1        0.0
  172   2   1  10 35.465  70.929   0.324    4.04   12       29.6        1.4
  173   3   1  -9 35.55   71.1     0.325    4.02   12        3.6        0.0
  174   3   1   9 35.55   71.1     0.325    4.02   12       52.4        4.2
  175   3   3  -6 35.638  71.276   0.326    4.0     6       97.2        7.2
  176   3   3   6 35.638  71.276   0.326    4.0     6        7.2        0.0
  177   1   0  11 35.711  71.423   0.326    3.98   12       16.9        0.4
  178   4   3  -2 35.725  71.45    0.326    3.98   12       40.2        2.5
  179   4   3   2 35.725  71.45    0.326    3.98   12       44.0        3.0
  180   3   2  -8 35.966  71.933   0.328    3.93   12       74.6        8.4
  181   3   2   8 35.966  71.933   0.328    3.93   12       75.0        8.5
  182   5   1  -5 35.971  71.942   0.328    3.93   12       39.9        2.4
  183   5   1   5 35.971  71.942   0.328    3.93   12        5.9        0.1
  184   6   0   3 36.014  72.028   0.329    3.92   12       18.7        0.5
  185   5   2   0 36.139  72.278   0.33     3.89   12      131.1       25.6
  186   4   2  -6 36.176  72.352   0.33     3.88   12       37.0        2.0
  187   4   2   6 36.176  72.352   0.33     3.88   12       15.0        0.3
  188   5   2  -1 36.304  72.607   0.331    3.86   12       61.4        5.6
  189   5   2   1 36.304  72.607   0.331    3.86   12       50.3        3.7
  190   3   0  10 36.539  73.078   0.333    3.81   12      103.6       15.7
  191   4   3  -3 36.55   73.099   0.333    3.81   12       41.6        2.5
  192   4   3   3 36.55   73.099   0.333    3.81   12       39.3        2.3
  193   5   0   7 36.709  73.418   0.334    3.78   12       17.1        0.4
  194   5   2  -2 36.796  73.593   0.335    3.76   12      129.7       24.2
  195   5   2   2 36.796  73.593   0.335    3.76   12       23.8        0.8
  196   4   1  -8 37.035  74.07    0.337    3.71   12      157.3       35.2
  197   4   1   8 37.035  74.07    0.337    3.71   12      149.5       31.8
  198   4   0   9 37.156  74.311   0.338    3.69   12        2.5        0.0
  199   6   0   4 37.163  74.326   0.338    3.69   12      121.1       20.7
  200   2   0  11 37.314  74.629   0.339    3.66   12       42.5        2.5
  201   5   2  -3 37.612  75.224   0.341    3.61   12       11.4        0.2
  202   5   2   3 37.612  75.224   0.341    3.61   12        6.7        0.1
  203   4   3  -4 37.692  75.385   0.342    3.6    12       32.7        1.5
  204   4   3   4 37.692  75.385   0.342    3.6    12       15.5        0.3
  205   5   1  -6 37.771  75.543   0.342    3.58   12       60.9        5.1
  206   5   1   6 37.771  75.543   0.342    3.58   12       67.7        6.3
  207   2   2 -10 38.129  76.258   0.345    3.52    6       14.5        0.1
  208   2   2  10 38.129  76.258   0.345    3.52    6       29.9        0.6
  209   6   1   0 38.261  76.523   0.346    3.5    12       42.0        2.4
  210   4   2  -7 38.296  76.593   0.346    3.5    12       87.3       10.2
  211   4   2   7 38.296  76.593   0.346    3.5    12       20.7        0.6
  212   6   1  -1 38.423  76.846   0.347    3.48   12       22.0        0.6
  213   6   1   1 38.423  76.846   0.347    3.48   12       91.6       11.2
  214   6   0   5 38.622  77.244   0.349    3.45   12       10.5        0.1
  215   3   1 -10 38.654  77.308   0.349    3.44   12       35.8        1.7
  216   3   1  10 38.654  77.308   0.349    3.44   12       19.4        0.5
  217   3   2  -9 38.736  77.473   0.35     3.43   12       63.1        5.2
  218   3   2   9 38.736  77.473   0.35     3.43   12       54.3        3.9
  219   5   2  -4 38.744  77.487   0.35     3.43   12      114.8       17.3
  220   5   2   4 38.744  77.487   0.35     3.43   12      118.9       18.6
  221   2   1 -11 38.893  77.786   0.351    3.41   12       39.9        2.1
  222   2   1  11 38.893  77.786   0.351    3.41   12       43.3        2.4
  223   6   1  -2 38.906  77.812   0.351    3.4    12       56.4        4.1
  224   6   1   2 38.906  77.812   0.351    3.4    12       61.6        4.9
  225   0   0  12 38.931  77.861   0.351    3.4     2       59.9        0.8
  226   5   0   8 39.14   78.281   0.353    3.37   12       45.3        2.7
  227   4   3  -5 39.145  78.289   0.353    3.37   12        5.2        0.0
  228   4   3   5 39.145  78.289   0.353    3.37   12       86.8        9.7
  229   1   0  12 39.452  78.904   0.355    3.33   12        8.6        0.1
  230   6   1  -3 39.707  79.415   0.357    3.29   12       10.7        0.1
  231   6   1   3 39.707  79.415   0.357    3.29   12       77.8        7.6
  232   4   1  -9 39.779  79.559   0.358    3.28   12        2.0        0.0
  233   4   1   9 39.779  79.559   0.358    3.28   12       95.5       11.5
  234   5   1  -7 39.863  79.725   0.358    3.27   12        0.5        0.0
  235   5   1   7 39.863  79.725   0.358    3.27   12       38.0        1.8
  236   3   0  11 39.935  79.869   0.359    3.26   12       12.2        0.2
  237   3   3  -8 40.18   80.361   0.361    3.23    6      185.3       21.3
  238   3   3   8 40.18   80.361   0.361    3.23    6       65.6        2.7
  239   5   2  -5 40.185  80.369   0.361    3.23   12        7.6        0.1
  240   5   2   5 40.185  80.369   0.361    3.23   12       26.3        0.9
  241   4   0  10 40.216  80.432   0.361    3.23   12       12.3        0.2
  242   6   0   6 40.383  80.765   0.362    3.21   12       70.1        6.0
  243   1   1 -12 40.49   80.98    0.363    3.2     6       59.5        2.2
  244   1   1  12 40.49   80.98    0.363    3.2     6      165.0       16.7
  245   4   2  -8 40.698  81.396   0.365    3.17   12       29.1        1.0
  246   4   2   8 40.698  81.396   0.365    3.17   12       13.0        0.2
  247   6   1  -4 40.822  81.645   0.365    3.16   12        1.7        0.0
  248   6   1   4 40.822  81.645   0.365    3.16   12       23.6        0.7
  249   4   4   0 40.864  81.728   0.366    3.15    6      132.6       10.6
  250   4   3  -6 40.9    81.799   0.366    3.15   12        2.7        0.0
  251   4   3   6 40.9    81.799   0.366    3.15   12        8.2        0.1
  252   2   0  12 41.007  82.014   0.367    3.14   12        2.9        0.0
  253   5   3   0 41.38   82.759   0.37     3.1    12       12.5        0.2
  254   7   0   0 41.38   82.759   0.37     3.1     6       14.2        0.1
  255   4   4  -2 41.498  82.996   0.37     3.09    6        2.1        0.0
  256   4   4   2 41.498  82.996   0.37     3.09    6      202.2       24.2
  257   5   3  -1 41.538  83.076   0.371    3.08   12       20.7        0.5
  258   5   3   1 41.538  83.076   0.371    3.08   12       42.2        2.1
  259   7   0   1 41.538  83.076   0.371    3.08   12       73.4        6.4
  260   3   2 -10 41.764  83.529   0.372    3.06   12       47.4        2.6
  261   3   2  10 41.764  83.529   0.372    3.06   12       39.9        1.9
  262   5   0   9 41.846  83.691   0.373    3.05   12       38.4        1.7
  263   5   2  -6 41.93   83.859   0.374    3.04   12       26.9        0.8
  264   5   2   6 41.93   83.859   0.374    3.04   12       73.9        6.4
  265   3   1 -11 41.999  83.999   0.374    3.04   12       45.4        2.4
  266   3   1  11 41.999  83.999   0.374    3.04   12       69.8        5.7
  267   5   3  -2 42.012  84.024   0.374    3.04   12       12.5        0.2
  268   5   3   2 42.012  84.024   0.374    3.04   12       16.2        0.3
  269   7   0   2 42.012  84.024   0.374    3.04   12       10.5        0.1
  270   5   1  -8 42.243  84.485   0.376    3.02   12       35.0        1.4
  271   5   1   8 42.243  84.485   0.376    3.02   12       16.8        0.3
  272   6   1  -5 42.247  84.494   0.376    3.02   12       92.6        9.9
  273   6   1   5 42.247  84.494   0.376    3.02   12        7.9        0.1
  274   6   0   7 42.442  84.883   0.377    3.0    12        2.0        0.0
  275   2   1 -12 42.55   85.099   0.378    2.99   12       83.6        8.0
  276   2   1  12 42.55   85.099   0.378    2.99   12       97.5       10.9
  277   4   1 -10 42.791  85.582   0.38     2.97   12      122.9       17.2
  278   4   1  10 42.791  85.582   0.38     2.97   12       25.1        0.7
  279   5   3  -3 42.801  85.602   0.38     2.97   12       97.2       10.7
  280   5   3   3 42.801  85.602   0.38     2.97   12       41.0        1.9
  281   7   0   3 42.801  85.602   0.38     2.97   12        9.6        0.1
  282   6   2   0 42.92   85.84    0.381    2.96   12       15.4        0.3
  283   4   3  -7 42.954  85.909   0.381    2.96   12       17.9        0.4
  284   4   3   7 42.954  85.909   0.381    2.96   12       72.6        6.0
  285   6   2  -1 43.078  86.155   0.382    2.95   12       14.8        0.2
  286   6   2   1 43.078  86.155   0.382    2.95   12       97.2       10.7
  287   4   2  -9 43.384  86.768   0.384    2.93   12       10.0        0.1
  288   4   2   9 43.384  86.768   0.384    2.93   12       72.4        5.9
  289   4   4  -4 43.391  86.782   0.384    2.93    6      116.6        7.6
  290   4   4   4 43.391  86.782   0.384    2.93    6      212.9       25.4
  291   1   0  13 43.414  86.828   0.384    2.92   12        9.7        0.1
  292   4   0  11 43.537  87.074   0.385    2.91   12       47.0        2.5
  293   6   2  -2 43.55   87.1     0.385    2.91   12       14.1        0.2
  294   6   2   2 43.55   87.1     0.385    2.91   12       31.6        1.1
  295   3   0  12 43.574  87.148   0.385    2.91   12      152.0       25.8
  296   5   3  -4 43.903  87.805   0.388    2.89   12       11.0        0.1
  297   5   3   4 43.903  87.805   0.388    2.89   12       34.7        1.3
  298   7   0   4 43.903  87.805   0.388    2.89   12       51.8        3.0
  299   5   2  -7 43.978  87.955   0.388    2.89   12       17.9        0.4
  300   5   2   7 43.978  87.955   0.388    2.89   12       40.6        1.8
  301   6   1  -6 43.979  87.958   0.388    2.89   12       31.4        1.1
  302   6   1   6 43.979  87.958   0.388    2.89   12       23.1        0.6
  303   6   2  -3 44.336  88.672   0.391    2.86   12        0.7        0.0
  304   6   2   3 44.336  88.672   0.391    2.86   12       70.3        5.4
  305   6   0   8 44.802  89.603   0.394    2.84   12       52.3        3.0
  306   5   0  10 44.837  89.674   0.394    2.84   12       14.6        0.2
  307   5   1  -9 44.918  89.835   0.395    2.83   12       27.8        0.8
  308   5   1   9 44.918  89.835   0.395    2.83   12       24.9        0.7
  309   2   0  13 44.947  89.895   0.395    2.83   12       29.0        0.9


  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   5.419  10.838  9.47172      403.4     43.0     43.0     5.6
    2   0   0   2   6.012  12.023  8.54065      207.1     22.1     22.1     5.6
    3   1   0   1   6.199  12.398  8.28345      938.4    100.0    100.0     5.6
    4   1   0   2   8.107  16.214  6.34285       86.5      9.2      9.2     5.6
    5   1   1   0   9.414  18.828  5.4685       333.2     35.5     35.4     5.6
    6   1   0   3  10.562  21.123  4.87992       10.8      1.2      1.1     5.6
    7   2   0   0  10.887  21.774  4.73586      149.7     16.0     15.9     5.6
    8   1   1   2  11.199  22.399  4.60535      345.0     36.8     36.5     5.6
    9   2   0   1  11.303  22.606  4.5637        64.0      6.8      6.8     5.6
   10   0   0   4  12.091  24.181  4.27033       25.5      2.7      2.7     5.6
   11   1   0   4  13.283  26.566  3.89296       23.8      2.5      2.5     5.6
   12   2   0   3  14.221  28.442  3.641        282.4     30.1     29.8     5.6
   13   2   1   0  14.469  28.937  3.57997       42.8      4.6      4.5     5.6
   14   2   1   1  14.79   29.58   3.50385      161.2     17.2     17.0     5.6
   15   1   1   4  15.412  30.824  3.3657       495.0     52.7     52.1     5.6
   16   2   1   2  15.719  31.437  3.30165       23.1      2.5      2.4     5.6
   17   1   0   5  16.161  32.322  3.21362       29.2      3.1      3.1     5.6
   18   2   0   4  16.382  32.764  3.17143       13.3      1.4      1.4     5.6
   19   3   0   0  16.458  32.915  3.15724       10.1      1.1      1.1     5.6
   20   3   0   1  16.744  33.489  3.10465      121.4     12.9     12.7     5.7
   21   2   1   3  17.166  34.331  3.03069      195.0     20.8     20.5     5.7
   22   3   0   2  17.58   35.161  2.96137       22.0      2.3      2.3     5.7
   23   2   0   5  18.835  37.669  2.77062      127.2     13.6     13.3     5.7
   24   3   0   3  18.902  37.803  2.76115      286.2     30.5     29.9     5.7
   25   2   1   4  19.028  38.057  2.74345      109.5     11.7     11.4     5.7
   26   2   2   2  20.089  40.179  2.60406       10.8      1.1      1.1     5.7
   27   3   0   4  20.63   41.259  2.53872      141.0     15.0     14.7     5.7
   28   1   1   6  20.745  41.491  2.52519       42.7      4.5      4.4     5.7
   29   3   1   2  20.869  41.738  2.51089       18.7      2.0      1.9     5.7
   30   2   1   5  21.217  42.435  2.47151       11.1      1.2      1.2     5.7
   31   3   1   3  22.023  44.046  2.38534       50.9      5.4      5.3     5.7
   32   4   0   0  22.194  44.387  2.36793       15.0      1.6      1.6     5.7
   33   3   0   5  22.691  45.382  2.31868       21.7      2.3      2.2     5.7
   34   2   2   4  22.858  45.715  2.30268       94.7     10.1      9.8     5.7
   35   2   1   6  23.667  47.334  2.22822        9.6      1.0      1.0     5.7
   36   3   2   0  24.307  48.615  2.17296       11.5      1.2      1.2     5.7
   37   3   2   1  24.516  49.032  2.15559       15.0      1.6      1.5     5.7
   38   3   1   5  25.437  50.874  2.08248       37.1      4.0      3.8     5.8
   39   4   1   0  25.643  51.285  2.0669        31.5      3.4      3.2     5.8
   40   4   1   1  25.843  51.687  2.05193       11.3      1.2      1.2     5.8
   41   2   1   7  26.334  52.669  2.01633       13.7      1.5      1.4     5.8
   42   1   1   8  26.726  53.451  1.98893       12.6      1.3      1.3     5.8
   43   2   2   6  26.973  53.947  1.97202       61.0      6.5      6.3     5.8
   44   2   0   8  27.357  54.713  1.94648       23.5      2.5      2.4     5.8
   45   4   1   3  27.412  54.824  1.94285       45.4      4.8      4.7     5.8
   46   3   1   6  27.6    55.201  1.93062       15.6      1.7      1.6     5.8
   47   4   1   4  28.736  57.473  1.86043      130.1     13.9     13.3     5.8
   48   3   3   0  29.386  58.773  1.82283       49.5      5.3      5.0     5.8
   49   3   1   7  30.02   60.039  1.78787       13.8      1.5      1.4     5.8
   50   3   3   2  30.116  60.232  1.78268       49.5      5.3      5.0     5.8
   51   4   2   1  30.161  60.323  1.78024       11.8      1.3      1.2     5.8
   52   3   0   8  30.379  60.759  1.76868       89.9      9.6      9.1     5.8
   53   5   0   4  31.101  62.202  1.73161       19.9      2.1      2.0     5.8
   54   3   2   6  31.187  62.375  1.7273        21.6      2.3      2.2     5.8
   55   4   0   7  31.759  63.519  1.69935       15.1      1.6      1.5     5.9
   56   2   2   8  32.108  64.216  1.68285      109.8     11.7     11.1     5.9
   57   2   1   9  32.237  64.473  1.67685       29.9      3.2      3.0     5.9
   58   4   1   6  32.329  64.658  1.67257       29.9      3.2      3.0     5.9
   59   5   1   2  32.42   64.84   1.6684        15.9      1.7      1.6     5.9
   60   3   1   8  32.673  65.345  1.6569        14.5      1.5      1.5     5.9
   61   5   1   3  33.282  66.564  1.62997       12.7      1.4      1.3     5.9
   62   3   2   7  33.448  66.896  1.6228        26.0      2.8      2.6     5.9
   63   6   0   0  34.514  69.028  1.57862       17.2      1.8      1.7     5.9
   64   4   1   7  34.55   69.101  1.57716       22.0      2.3      2.2     5.9
   65   3   2   8  35.966  71.933  1.52298       19.3      2.1      1.9     5.9
   66   5   2   0  36.139  72.278  1.51669       25.6      2.7      2.6     5.9
   67   3   0  10  36.539  73.078  1.50235       20.4      2.2      2.0     6.0
   68   5   2   2  36.796  73.593  1.49332       25.0      2.7      2.5     6.0
   69   4   1   8  37.035  74.07   1.48506       67.0      7.1      6.7     6.0
   70   6   0   4  37.163  74.326  1.48069       20.7      2.2      2.1     6.0
   71   5   1   6  37.771  75.543  1.46031       11.4      1.2      1.1     6.0
   72   4   2   7  38.296  76.593  1.44331       10.8      1.2      1.1     6.0
   73   6   1   1  38.423  76.846  1.43929       11.2      1.2      1.1     6.0
   74   5   2   4  38.744  77.487  1.42922       45.0      4.8      4.4     6.0
   75   6   1   2  38.906  77.812  1.4242        13.6      1.5      1.3     6.0
   76   4   3   5  39.145  78.289  1.4169        12.4      1.3      1.2     6.0
   77   4   1   9  39.779  79.559  1.39796       11.5      1.2      1.1     6.0
   78   3   3   8  40.18   80.361  1.38634       24.9      2.6      2.4     6.0
   79   1   1  12  40.49   80.98   1.37754       18.8      2.0      1.8     6.1
   80   4   4   0  40.864  81.728  1.36713       10.6      1.1      1.0     6.1
   81   4   4   2  41.498  82.996  1.34994       24.2      2.6      2.4     6.1
   82   6   1   5  42.247  84.494  1.3304        11.7      1.2      1.1     6.1
   83   2   1  12  42.55   85.099  1.32272       18.9      2.0      1.8     6.1
   84   4   1  10  42.791  85.582  1.31669       30.7      3.3      3.0     6.1
   85   6   2   1  43.078  86.155  1.30963       10.7      1.1      1.0     6.1
   86   4   4   4  43.391  86.782  1.30203       39.0      4.2      3.8     6.1
   87   3   0  12  43.574  87.148  1.29765       25.8      2.7      2.5     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)