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

5, 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: $Al1 Fe3 S6 O42 H36$

         R: Locality - Alum Grotto, Vulcano, Aeolian Islands, Sicily, Italy.

         N.A.D.

                   Initial data from BDM-file 

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

             a =  10.91     alpha =   90.0 
             b =  10.91     beta  =   90.0 
             c =  17.0625   gamma =  120.0 

    Unit cell volume (cub. angs.) =  1758.83

    Molar volume ( cub.cm/mol.) =   264.85

  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    = 1.00
   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 0.2446  0.4148  0.1229   0.0    S     = 1.00
   5 0.3183  0.3453  0.0907   0.0    O     = 1.00
   6 0.1078  0.3104  0.1547   0.0    O     = 1.00
   7 0.2195  0.4943  0.0601   0.0    O     = 1.00
   8 0.3356  0.5156  0.1844   0.0    O     = 1.00
   9 0.1643  0.0699  0.0616   0.0    H(2)O = 1.00
  10 0.4493  0.1163  0.2098   0.0    H(2)O = 1.00
  11 0.572   0.1625  0.071    0.0    H(2)O = 1.00
  12 0.1828  0.0143  0.0866   0.0    H     = 1.00
  13 0.2182  0.1551  0.0749   0.0    H     = 1.00
  14 0.3721  0.0379  0.2081   0.0    H     = 1.00
  15 0.517   0.1125  0.2319   0.0    H     = 0.5 , H     = 0.0 
  16 0.4203  0.1621  0.2362   0.0    H     = 0.5 , H     = 0.0 
  17 0.5964  0.1003  0.0732   0.0    H     = 1.00
  18 0.5298  0.1448  0.1145   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     0.2446     0.4148     0.1229
     5       5     0.3183     0.3453     0.0907
     6       6     0.1078     0.3104     0.1547
     7       7     0.2195     0.4943     0.0601
     8       8     0.3356     0.5156     0.1844
     9       9     0.1643     0.0699     0.0616
    10      10     0.4493     0.1163     0.2098
    11      11     0.572      0.1625     0.071 
    12      12     0.1828     0.0143     0.0866
    13      13     0.2182     0.1551     0.0749
    14      14     0.3721     0.0379     0.2081
    15      15     0.517      0.1125     0.2319
    16      16     0.4203     0.1621     0.2362
    17      17     0.5964     0.1003     0.0732
    18      18     0.5298     0.1448     0.1145
    19       4     0.5852     0.8298     0.1229
    20       4     0.1702     0.7554     0.1229
    21       5     0.6547     0.973      0.0907
    22       5     0.027      0.6817     0.0907
    23       6     0.6896     0.7974     0.1547
    24       6     0.2026     0.8922     0.1547
    25       7     0.5057     0.7252     0.0601
    26       7     0.2748     0.7805     0.0601
    27       8     0.4844     0.82       0.1844
    28       8     0.18       0.6644     0.1844
    29       9     0.9301     0.0945     0.0616
    30       9     0.9055     0.8357     0.0616
    31      10     0.8838     0.3331     0.2098
    32      10     0.6669     0.5507     0.2098
    33      11     0.8375     0.4095     0.071 
    34      11     0.5905     0.428      0.071 
    35      12     0.9857     0.1685     0.0866
    36      12     0.8315     0.8172     0.0866
    37      13     0.8449     0.0631     0.0749
    38      13     0.9369     0.7818     0.0749
    39      14     0.9621     0.3342     0.2081
    40      14     0.6658     0.6279     0.2081
    41      15     0.8875     0.4045     0.2319
    42      15     0.5955     0.483      0.2319
    43      16     0.8379     0.2582     0.2362
    44      16     0.7418     0.5797     0.2362
    45      17     0.8997     0.4961     0.0732
    46      17     0.5039     0.4036     0.0732
    47      18     0.8552     0.385      0.1145
    48      18     0.615      0.4702     0.1145
    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     0.4148     0.2446     0.6229
    53       5     0.3453     0.3183     0.5907
    54       6     0.3104     0.1078     0.6547
    55       7     0.4943     0.2195     0.5601
    56       8     0.5156     0.3356     0.6844
    57       9     0.0699     0.1643     0.5616
    58      10     0.1163     0.4493     0.7098
    59      11     0.1625     0.572      0.571 
    60      12     0.0143     0.1828     0.5866
    61      13     0.1551     0.2182     0.5749
    62      14     0.0379     0.3721     0.7081
    63      15     0.1125     0.517      0.7319
    64      16     0.1621     0.4203     0.7362
    65      17     0.1003     0.5964     0.5732
    66      18     0.1448     0.5298     0.6145
    67       4     0.8298     0.5852     0.6229
    68       4     0.7554     0.1702     0.6229
    69       5     0.973      0.6547     0.5907
    70       5     0.6817     0.027      0.5907
    71       6     0.7974     0.6896     0.6547
    72       6     0.8922     0.2026     0.6547
    73       7     0.7252     0.5057     0.5601
    74       7     0.7805     0.2748     0.5601
    75       8     0.82       0.4844     0.6844
    76       8     0.6644     0.18       0.6844
    77       9     0.0945     0.9301     0.5616
    78       9     0.8357     0.9055     0.5616
    79      10     0.3331     0.8838     0.7098
    80      10     0.5507     0.6669     0.7098
    81      11     0.4095     0.8375     0.571 
    82      11     0.428      0.5905     0.571 
    83      12     0.1685     0.9857     0.5866
    84      12     0.8172     0.8315     0.5866
    85      13     0.0631     0.8449     0.5749
    86      13     0.7818     0.9369     0.5749
    87      14     0.3342     0.9621     0.7081
    88      14     0.6279     0.6658     0.7081
    89      15     0.4045     0.8875     0.7319
    90      15     0.483      0.5955     0.7319
    91      16     0.2582     0.8379     0.7362
    92      16     0.5797     0.7418     0.7362
    93      17     0.4961     0.8997     0.5732
    94      17     0.4036     0.5039     0.5732
    95      18     0.385      0.8552     0.6145
    96      18     0.4702     0.615      0.6145
    97       3     0.3333     0.6667     0.9975
    98       4     0.7554     0.5852     0.8771
    99       5     0.6817     0.6547     0.9093
   100       6     0.8922     0.6896     0.8453
   101       7     0.7805     0.5057     0.9399
   102       8     0.6644     0.4844     0.8156
   103       9     0.8357     0.9301     0.9384
   104      10     0.5507     0.8837     0.7902
   105      11     0.428      0.8375     0.929 
   106      12     0.8172     0.9857     0.9134
   107      13     0.7818     0.8449     0.9251
   108      14     0.6279     0.9621     0.7919
   109      15     0.483      0.8875     0.7681
   110      16     0.5797     0.8379     0.7638
   111      17     0.4036     0.8997     0.9268
   112      18     0.4702     0.8552     0.8855
   113       4     0.4148     0.1702     0.8771
   114       4     0.8298     0.2446     0.8771
   115       5     0.3453     0.027      0.9093
   116       5     0.973      0.3183     0.9093
   117       6     0.3104     0.2026     0.8453
   118       6     0.7974     0.1078     0.8453
   119       7     0.4943     0.2748     0.9399
   120       7     0.7252     0.2195     0.9399
   121       8     0.5156     0.18       0.8156
   122       8     0.82       0.3356     0.8156
   123       9     0.0699     0.9055     0.9384
   124       9     0.0945     0.1643     0.9384
   125      10     0.1162     0.6669     0.7902
   126      10     0.3331     0.4493     0.7902
   127      11     0.1625     0.5905     0.929 
   128      11     0.4095     0.572      0.929 
   129      12     0.0143     0.8315     0.9134
   130      12     0.1685     0.1828     0.9134
   131      13     0.1551     0.9369     0.9251
   132      13     0.0631     0.2182     0.9251
   133      14     0.0379     0.6658     0.7919
   134      14     0.3342     0.3721     0.7919
   135      15     0.1125     0.5955     0.7681
   136      15     0.4045     0.517      0.7681
   137      16     0.1621     0.7418     0.7638
   138      16     0.2582     0.4203     0.7638
   139      17     0.1003     0.5039     0.9268
   140      17     0.4961     0.5964     0.9268
   141      18     0.1448     0.615      0.8855
   142      18     0.385      0.5298     0.8855
   143       3     0.6667     0.3333     0.4975
   144       4     0.5852     0.7554     0.3771
   145       5     0.6547     0.6817     0.4093
   146       6     0.6896     0.8922     0.3453
   147       7     0.5057     0.7805     0.4399
   148       8     0.4844     0.6644     0.3156
   149       9     0.9301     0.8357     0.4384
   150      10     0.8837     0.5507     0.2902
   151      11     0.8375     0.428      0.429 
   152      12     0.9857     0.8172     0.4134
   153      13     0.8449     0.7818     0.4251
   154      14     0.9621     0.6279     0.2919
   155      15     0.8875     0.483      0.2681
   156      16     0.8379     0.5797     0.2638
   157      17     0.8997     0.4036     0.4268
   158      18     0.8552     0.4702     0.3855
   159       4     0.1702     0.4148     0.3771
   160       4     0.2446     0.8298     0.3771
   161       5     0.027      0.3453     0.4093
   162       5     0.3183     0.973      0.4093
   163       6     0.2026     0.3104     0.3453
   164       6     0.1078     0.7974     0.3453
   165       7     0.2748     0.4943     0.4399
   166       7     0.2195     0.7252     0.4399
   167       8     0.18       0.5156     0.3156
   168       8     0.3356     0.82       0.3156
   169       9     0.9055     0.0699     0.4384
   170       9     0.1643     0.0945     0.4384
   171      10     0.6669     0.1162     0.2902
   172      10     0.4493     0.3331     0.2902
   173      11     0.5905     0.1625     0.429 
   174      11     0.572      0.4095     0.429 
   175      12     0.8315     0.0143     0.4134
   176      12     0.1828     0.1685     0.4134
   177      13     0.9369     0.1551     0.4251
   178      13     0.2182     0.0631     0.4251
   179      14     0.6658     0.0379     0.2919
   180      14     0.3721     0.3342     0.2919
   181      15     0.5955     0.1125     0.2681
   182      15     0.517      0.4045     0.2681
   183      16     0.7418     0.1621     0.2638
   184      16     0.4203     0.2582     0.2638
   185      17     0.5039     0.1003     0.4268
   186      17     0.5964     0.4961     0.4268
   187      18     0.615      0.1448     0.3855
   188      18     0.5298     0.385      0.3855


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

MU (1/cm) =      93.718    Mass attenuation coefficient (cm**2/g) =     43.882

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

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

    1    Al                  2.484        6
                                                 1.8796       9
                                                 1.8795       9
                                                 1.8795       9
                                                 1.8796       9
                                                 1.8795       9
                                                 1.8795       9
    2    Fe                  2.76         6
                                                 2.003        8
                                                 2.0029       8
                                                 2.0028       8
                                                 2.003        8
                                                 2.0029       8
                                                 2.0028       8
    3    Fe                  2.76         6
                                                 1.995       11
                                                 1.995       11
                                                 1.995       11
                                                 1.9709       7
                                                 1.971        7
                                                 1.9708       7
    4    S                   2.148        4
                                                 1.4606       5
                                                 1.4559       6
                                                 1.4871       7
                                                 1.4847       8
    5    O                   3.432        5
                                                 2.3953       6
                                                 2.4143       7
                                                 2.386        8
                                                 2.6552       9
                                                 2.6585      11
    6    O                   3.432        8
                                                 2.3953       5
                                                 2.3813       7
                                                 2.4247       8
                                                 3.378        9
                                                 2.6959       9
                                                 2.7431      10
                                                 3.4118       6
                                                 3.3768       8
    7    O                   3.432        8
                                                 2.4143       5
                                                 2.3813       6
                                                 2.4212       8
                                                 2.8689       7
                                                 2.8689       7
                                                 2.9882       8
                                                 2.6728      11
                                                 2.8735      11
    8    O                   3.432       10
                                                 2.386        5
                                                 2.4247       6
                                                 2.4212       7
                                                 2.9882       7
                                                 2.8769       8
                                                 2.8769       8
                                                 2.7654       8
                                                 3.3768       6
                                                 2.8097       8
                                                 3.3519      10
    9    H(2)O               3.6          8
                                                 2.6552       5
                                                 3.378        6
                                                 2.6959       6
                                                 2.6992       9
                                                 2.6992       9
                                                 3.4336       5
                                                 2.6162       9
                                                 2.6163       9
   10    H(2)O               3.6          6
                                                 2.6416      11
                                                 2.7431       6
                                                 3.4663       8
                                                 3.3519       8
                                                 2.7424      10
                                                 2.7353      10
   11    H(2)O               3.6          7
                                                 2.6416      10
                                                 2.6585       5
                                                 2.8013      11
                                                 2.8013      11
                                                 3.5005       5
                                                 2.8737       7
                                                 2.6727       7
   12    H                   1.8          1
                                                 0.8441       9
   13    H                   1.8          1
                                                 0.8458       9
   14    H                   1.8          1
                                                 0.8493      10
   15   H    ,H              1.8          1
                                                 0.8482      10
   16   H    ,H              1.8          1
                                                 0.8442      10
   17    H                   1.8          1
                                                 0.8448      11
   18    H                   1.8          2
                                                 1.7989      10
                                                 0.8438      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  5.432  10.864   0.053  220.19    6      101.9      443.6
    2   0   0   2  6.018  12.036   0.059  178.97    2      131.8      201.0
    3   1   0   1  6.212  12.425   0.06   167.82   12      120.4      943.4
    4   1   0   2  8.121  16.242   0.079   97.28   12       43.0       69.9
    5   1   1   0  9.437  18.875   0.092   71.46    6      150.3      313.2
    6   1   0   3 10.577  21.155   0.103   56.45   12       22.9       11.5
    7   2   0   0 10.914  21.828   0.106   52.89    6      125.1      160.7
    8   1   1  -2 11.223  22.446   0.109   49.91    6       63.1       38.5
    9   1   1   2 11.223  22.446   0.109   49.91    6      172.3      287.3
   10   2   0   1 11.33   22.66    0.11    48.93   12       59.1       66.2
   11   0   0   4 12.104  24.208   0.117   42.61    2       99.4       27.2
   12   2   0   2 12.499  24.999   0.121   39.83   12        5.5        0.5
   13   1   0   4 13.301  26.602   0.129   34.93   12       46.8       29.6
   14   2   0   3 14.249  28.498   0.138   30.18   12      157.9      292.0
   15   2   1   0 14.505  29.011   0.14    29.06   12       56.6       36.2
   16   2   1  -1 14.827  29.653   0.143   27.73   12      123.1      162.9
   17   2   1   1 14.827  29.653   0.143   27.73   12        8.1        0.7
   18   1   1  -4 15.438  30.875   0.149   25.43    6      124.1       76.0
   19   1   1   4 15.438  30.875   0.149   25.43    6      286.7      405.3
   20   2   1  -2 15.755  31.51    0.152   24.34   12        8.7        0.7
   21   2   1   2 15.755  31.51    0.152   24.34   12       51.7       25.2
   22   1   0   5 16.182  32.363   0.156   22.97   12       57.0       28.9
   23   2   0   4 16.411  32.822   0.158   22.28   12       33.7        9.8
   24   3   0   0 16.499  32.999   0.159   22.03    6       44.8        8.6
   25   3   0   1 16.786  33.573   0.161   21.22   12      120.4      119.4
   26   2   1  -3 17.203  34.405   0.165   20.12   12      154.6      186.5
   27   2   1   3 17.203  34.405   0.165   20.12   12       31.0        7.5
   28   3   0   2 17.622  35.245   0.169   19.08   12       49.9       18.4
   29   0   0   6 18.333  36.666   0.176   17.5     2       93.9       10.0
   30   2   0   5 18.865  37.731   0.181   16.43   12      140.6      126.1
   31   3   0   3 18.944  37.888   0.181   16.28   12      210.6      280.2
   32   2   1  -4 19.066  38.132   0.183   16.05   12      107.1       71.4
   33   2   1   4 19.066  38.132   0.183   16.05   12       91.6       52.3
   34   2   2   0 19.144  38.288   0.183   15.91    6       38.4        4.6
   35   1   0   6 19.176  38.352   0.184   15.85   12        4.3        0.1
   36   3   1   0 19.958  39.916   0.191   14.5    12       36.3        7.4
   37   2   2  -2 20.139  40.277   0.192   14.22    6       55.6        8.5
   38   2   2   2 20.139  40.277   0.192   14.22    6        1.9        0.0
   39   3   1  -1 20.202  40.404   0.193   14.12   12       34.5        6.5
   40   3   1   1 20.202  40.404   0.193   14.12   12       15.1        1.2
   41   3   0   4 20.673  41.345   0.197   13.41   12      159.3      132.0
   42   1   1  -6 20.776  41.551   0.198   13.26    6      118.2       36.0
   43   1   1   6 20.776  41.551   0.198   13.26    6       39.0        3.9
   44   3   1  -2 20.92   41.841   0.2     13.06   12       25.3        3.2
   45   3   1   2 20.92   41.841   0.2     13.06   12       58.1       17.1
   46   2   1  -5 21.257  42.513   0.203   12.6    12       47.1       10.8
   47   2   1   5 21.257  42.513   0.203   12.6    12        9.7        0.5
   48   2   0   6 21.538  43.077   0.205   12.23   12       35.7        6.0
   49   3   1  -3 22.075  44.15    0.21    11.57   12       84.7       32.2
   50   3   1   3 22.075  44.15    0.21    11.57   12       65.5       19.3
   51   4   0   0 22.252  44.503   0.212   11.37    6       88.4       17.2
   52   1   0   7 22.27   44.54    0.212   11.35   12       26.4        3.1
   53   4   0   1 22.475  44.951   0.214   11.11   12       40.9        7.2
   54   3   0   5 22.735  45.471   0.216   10.83   12       72.5       22.1
   55   2   2  -4 22.908  45.816   0.218   10.65    6      207.7       89.1
   56   2   2   4 22.908  45.816   0.218   10.65    6       25.8        1.4
   57   4   0   2 23.136  46.273   0.22    10.41   12       19.5        1.5
   58   3   1  -4 23.615  47.231   0.224    9.94   12       41.1        6.5
   59   3   1   4 23.615  47.231   0.224    9.94   12       39.1        5.9
   60   2   1  -6 23.708  47.416   0.225    9.85   12       33.5        4.3
   61   2   1   6 23.708  47.416   0.225    9.85   12       35.5        4.8
   62   4   0   3 24.207  48.414   0.229    9.39   12        9.6        0.3
   63   3   2   0 24.371  48.743   0.231    9.25   12       64.2       14.8
   64   2   0   7 24.389  48.777   0.231    9.24   12       15.3        0.8
   65   3   2  -1 24.58   49.16    0.233    9.07   12       29.6        3.1
   66   3   2   1 24.58   49.16    0.233    9.07   12       58.7       12.1
   67   0   0   8 24.795  49.591   0.234    8.89    2       20.1        0.2
   68   3   0   6 25.074  50.147   0.237    8.67   12       38.3        4.9
   69   3   2  -2 25.199  50.398   0.238    8.57   12       52.4        9.1
   70   3   2   2 25.199  50.398   0.238    8.57   12        2.9        0.0
   71   1   0   8 25.463  50.927   0.24     8.37   12       32.3        3.4
   72   3   1  -5 25.49   50.981   0.241    8.35   12       96.4       30.1
   73   3   1   5 25.49   50.981   0.241    8.35   12       38.3        4.8
   74   4   0   4 25.649  51.298   0.242    8.24   12       35.3        4.0
   75   4   1   0 25.711  51.421   0.243    8.19   12       95.0       28.7
   76   4   1  -1 25.911  51.823   0.244    8.05   12       60.5       11.4
   77   4   1   1 25.911  51.823   0.244    8.05   12       13.4        0.6
   78   3   2  -3 26.206  52.412   0.247    7.84   12       36.6        4.1
   79   3   2   3 26.206  52.412   0.247    7.84   12        1.6        0.0
   80   2   1  -7 26.378  52.756   0.248    7.73   12       67.7       13.7
   81   2   1   7 26.378  52.756   0.248    7.73   12       10.2        0.3
   82   4   1  -2 26.508  53.015   0.249    7.64   12       45.2        6.0
   83   4   1   2 26.508  53.015   0.249    7.64   12       22.3        1.5
   84   1   1  -8 26.763  53.525   0.252    7.48    6       87.1       11.0
   85   1   1   8 26.763  53.525   0.252    7.48    6        9.3        0.1
   86   2   2  -6 27.026  54.052   0.254    7.31    6      178.2       45.0
   87   2   2   6 27.026  54.052   0.254    7.31    6       93.0       12.3
   88   2   0   8 27.396  54.792   0.257    7.09   12       85.1       19.9
   89   4   0   5 27.422  54.844   0.257    7.07   12       49.3        6.7
   90   4   1  -3 27.481  54.962   0.258    7.04   12        3.9        0.0
   91   4   1   3 27.481  54.962   0.258    7.04   12      129.2       45.6
   92   3   2  -4 27.573  55.145   0.259    6.99   12       25.6        1.8
   93   3   2   4 27.573  55.145   0.259    6.99   12       33.3        3.0
   94   3   0   7 27.647  55.294   0.259    6.94   12       41.9        4.7
   95   3   1  -6 27.656  55.311   0.259    6.94   12       31.3        2.6
   96   3   1   6 27.656  55.311   0.259    6.94   12       51.8        7.2
   97   5   0   0 28.251  56.503   0.265    6.61    6       26.6        0.9
   98   5   0   1 28.44   56.88    0.266    6.51   12        5.2        0.1
   99   1   0   9 28.764  57.529   0.269    6.35   12       61.2        9.2
  100   4   1  -4 28.806  57.612   0.269    6.33   12      183.5       82.6
  101   4   1   4 28.806  57.612   0.269    6.33   12      111.5       30.5
  102   5   0   2 29.0    58.001   0.271    6.23   12       28.5        2.0
  103   2   1  -8 29.241  58.482   0.273    6.12   12       46.1        5.0
  104   2   1   8 29.241  58.482   0.273    6.12   12       20.8        1.0
  105   3   2  -5 29.266  58.531   0.273    6.1    12       14.4        0.5
  106   3   2   5 29.266  58.531   0.273    6.1    12       14.2        0.5
  107   3   3   0 29.466  58.933   0.275    6.01    6      198.7       46.1
  108   4   0   6 29.49   58.979   0.275    6.0    12       10.2        0.2
  109   5   0   3 29.92   59.839   0.279    5.81   12        9.7        0.2
  110   4   2   0 30.062  60.124   0.28     5.75   12       24.6        1.4
  111   3   1  -7 30.077  60.154   0.28     5.74   12       39.2        3.4
  112   3   1   7 30.077  60.154   0.28     5.74   12       67.5       10.1
  113   3   3  -2 30.196  60.392   0.281    5.69    6      157.2       27.3
  114   3   3   2 30.196  60.392   0.281    5.69    6      128.2       18.1
  115   4   2  -1 30.243  60.487   0.282    5.67   12       32.0        2.3
  116   4   2   1 30.243  60.487   0.282    5.67   12       66.8        9.8
  117   3   0   8 30.431  60.862   0.283    5.59   12      139.9       42.5
  118   4   1  -5 30.455  60.91    0.283    5.58   12       57.6        7.2
  119   4   1   5 30.455  60.91    0.283    5.58   12      133.6       38.7
  120   2   0   9 30.556  61.111   0.284    5.54   12       43.5        4.1
  121   4   2  -2 30.783  61.567   0.286    5.45   12       31.3        2.1
  122   4   2   2 30.783  61.567   0.286    5.45   12       33.7        2.4
  123   5   0   4 31.179  62.357   0.289    5.3    12      102.4       21.6
  124   3   2  -6 31.256  62.511   0.29     5.27   12       94.9       18.4
  125   3   2   6 31.256  62.511   0.29     5.27   12       37.4        2.9
  126   0   0  10 31.616  63.232   0.293    5.14    2       42.1        0.6
  127   4   2  -3 31.671  63.343   0.293    5.12   12       22.0        1.0
  128   4   2   3 31.671  63.343   0.293    5.12   12       45.8        4.2
  129   5   1   0 31.809  63.618   0.295    5.07   12       71.9       10.2
  130   4   0   7 31.824  63.647   0.295    5.07   12       88.0       15.2
  131   5   1  -1 31.985  63.969   0.296    5.01   12       31.8        2.0
  132   5   1   1 31.985  63.969   0.296    5.01   12       18.9        0.7
  133   2   2  -8 32.166  64.332   0.298    4.95    6      160.8       24.8
  134   2   2   8 32.166  64.332   0.298    4.95    6      296.2       84.2
  135   1   0  10 32.188  64.377   0.298    4.94   12       41.3        3.3
  136   2   1  -9 32.287  64.575   0.299    4.91   12       85.8       14.0
  137   2   1   9 32.287  64.575   0.299    4.91   12       52.8        5.3
  138   3   3  -4 32.326  64.653   0.299    4.9     6      101.8        9.8
  139   3   3   4 32.326  64.653   0.299    4.9     6        4.7        0.0
  140   4   1  -6 32.402  64.803   0.3      4.87   12       73.3       10.1
  141   4   1   6 32.402  64.803   0.3      4.87   12       96.4       17.5
  142   5   1  -2 32.508  65.016   0.3      4.84   12       54.4        5.5
  143   5   1   2 32.508  65.016   0.3      4.84   12       73.3       10.1
  144   3   1  -8 32.733  65.467   0.302    4.77   12       76.4       10.8
  145   3   1   8 32.733  65.467   0.302    4.77   12       53.9        5.4
  146   5   0   5 32.756  65.513   0.302    4.76   12        9.1        0.2
  147   4   2  -4 32.892  65.784   0.304    4.72   12       65.8        7.9
  148   4   2   4 32.892  65.784   0.304    4.72   12       13.5        0.3
  149   1   1 -10 33.317  66.634   0.307    4.59    6       25.2        0.6
  150   1   1  10 33.317  66.634   0.307    4.59    6        4.7        0.0
  151   5   1  -3 33.371  66.741   0.307    4.57   12       73.6        9.6
  152   5   1   3 33.371  66.741   0.307    4.57   12       46.5        3.8
  153   3   0   9 33.414  66.828   0.308    4.56   12        7.8        0.1
  154   3   2  -7 33.519  67.038   0.309    4.53   12       69.1        8.4
  155   3   2   7 33.519  67.038   0.309    4.53   12      101.6       18.1
  156   2   0  10 33.874  67.748   0.312    4.43   12       21.0        0.8
  157   4   0   8 34.405  68.811   0.316    4.29   12       23.2        0.9
  158   4   2  -5 34.428  68.856   0.316    4.29   12       30.1        1.5
  159   4   2   5 34.428  68.856   0.316    4.29   12       10.1        0.2
  160   5   1  -4 34.56   69.12    0.317    4.25   12        6.9        0.1
  161   5   1   4 34.56   69.12    0.317    4.25   12       47.1        3.7
  162   6   0   0 34.612  69.223   0.318    4.24    6      141.5       16.5
  163   4   1  -7 34.626  69.251   0.318    4.24   12      115.5       21.9
  164   4   1   7 34.626  69.251   0.318    4.24   12        2.9        0.0
  165   5   0   6 34.633  69.266   0.318    4.23   12       27.6        1.3
  166   6   0   1 34.78   69.56    0.319    4.2    12       22.5        0.8
  167   4   3   0 35.159  70.318   0.322    4.11   12       25.3        1.0
  168   6   0   2 35.282  70.565   0.323    4.08   12       10.0        0.2
  169   4   3  -1 35.326  70.652   0.323    4.07   12       27.4        1.2
  170   4   3   1 35.326  70.652   0.323    4.07   12        8.6        0.1
  171   2   1 -10 35.52   71.04    0.325    4.02   12        0.7        0.0
  172   2   1  10 35.52   71.04    0.325    4.02   12       26.6        1.1
  173   3   1  -9 35.614  71.229   0.326    4.0    12        2.3        0.0
  174   3   1   9 35.614  71.229   0.326    4.0    12       53.4        4.4
  175   3   3  -6 35.724  71.447   0.326    3.98    6       97.1        7.3
  176   3   3   6 35.724  71.447   0.326    3.98    6       10.0        0.1
  177   1   0  11 35.758  71.517   0.327    3.97   12       16.8        0.4
  178   4   3  -2 35.825  71.65    0.327    3.96   12       36.6        2.1
  179   4   3   2 35.825  71.65    0.327    3.96   12       49.7        3.8
  180   3   2  -8 36.04   72.081   0.329    3.91   12       76.5        8.9
  181   3   2   8 36.04   72.081   0.329    3.91   12       78.2        9.3
  182   5   1  -5 36.062  72.125   0.329    3.91   12       38.9        2.3
  183   5   1   5 36.062  72.125   0.329    3.91   12        8.9        0.1
  184   6   0   3 36.113  72.226   0.329    3.9    12       15.3        0.4
  185   5   2   0 36.243  72.485   0.33     3.87   12      126.1       23.9
  186   4   2  -6 36.264  72.527   0.331    3.86   12       39.9        2.4
  187   4   2   6 36.264  72.527   0.331    3.86   12       11.9        0.2
  188   5   2  -1 36.408  72.815   0.332    3.84   12       60.7        5.5
  189   5   2   1 36.408  72.815   0.332    3.84   12       50.1        3.7
  190   3   0  10 36.599  73.199   0.333    3.8    12       99.2       14.5
  191   4   3  -3 36.651  73.301   0.334    3.79   12       42.5        2.7
  192   4   3   3 36.651  73.301   0.334    3.79   12       40.2        2.4
  193   5   0   7 36.793  73.586   0.335    3.76   12       15.7        0.4
  194   5   2  -2 36.901  73.801   0.336    3.74   12      125.7       22.9
  195   5   2   2 36.901  73.801   0.336    3.74   12       18.8        0.5
  196   4   1  -8 37.113  74.227   0.337    3.7    12      153.4       33.8
  197   4   1   8 37.113  74.227   0.337    3.7    12      145.1       30.2
  198   4   0   9 37.227  74.454   0.338    3.68   12        1.5        0.0
  199   6   0   4 37.263  74.527   0.338    3.67   12      117.3       19.6
  200   2   0  11 37.368  74.737   0.339    3.65   12       42.7        2.6
  201   5   2  -3 37.717  75.434   0.342    3.59   12        9.0        0.1
  202   5   2   3 37.717  75.434   0.342    3.59   12        5.7        0.0
  203   4   3  -4 37.795  75.59    0.343    3.58   12       35.6        1.8
  204   4   3   4 37.795  75.59    0.343    3.58   12       20.2        0.6
  205   5   1  -6 37.865  75.731   0.343    3.57   12       56.4        4.4
  206   5   1   6 37.865  75.731   0.343    3.57   12       71.8        7.1
  207   2   2 -10 38.196  76.392   0.346    3.51    6       17.2        0.2
  208   2   2  10 38.196  76.392   0.346    3.51    6       28.2        0.5
  209   6   1   0 38.373  76.747   0.347    3.48   12       46.2        2.9
  210   4   2  -7 38.387  76.773   0.347    3.48   12       86.5       10.1
  211   4   2   7 38.387  76.773   0.347    3.48   12       19.1        0.5
  212   6   1  -1 38.535  77.07    0.348    3.46   12       23.5        0.7
  213   6   1   1 38.535  77.07    0.348    3.46   12       91.4       11.2
  214   3   1 -10 38.723  77.446   0.35     3.43   12       31.2        1.3
  215   3   1  10 38.723  77.446   0.35     3.43   12       23.2        0.7
  216   6   0   5 38.724  77.448   0.35     3.43   12       12.9        0.2
  217   3   2  -9 38.814  77.629   0.35     3.42   12       62.0        5.1
  218   3   2   9 38.814  77.629   0.35     3.42   12       53.1        3.7
  219   5   2  -4 38.85   77.701   0.351    3.41   12      111.9       16.6
  220   5   2   4 38.85   77.701   0.351    3.41   12      114.9       17.5
  221   2   1 -11 38.954  77.908   0.351    3.4    12       38.7        2.0
  222   2   1  11 38.954  77.908   0.351    3.4    12       44.3        2.6
  223   0   0  12 38.982  77.963   0.352    3.39    2       52.9        0.6
  224   6   1  -2 39.019  78.037   0.352    3.39   12       59.6        4.7
  225   6   1   2 39.019  78.037   0.352    3.39   12       58.7        4.5
  226   5   0   8 39.228  78.455   0.354    3.36   12       41.3        2.2
  227   4   3  -5 39.249  78.498   0.354    3.35   12        5.6        0.0
  228   4   3   5 39.249  78.498   0.354    3.35   12       87.1        9.9
  229   1   0  12 39.506  79.011   0.356    3.32   12       13.2        0.2
  230   6   1  -3 39.821  79.642   0.358    3.28   12        9.2        0.1
  231   6   1   3 39.821  79.642   0.358    3.28   12       75.7        7.3
  232   4   1  -9 39.862  79.724   0.358    3.27   12        0.7        0.0
  233   4   1   9 39.862  79.724   0.358    3.27   12       93.5       11.1
  234   5   1  -7 39.96   79.919   0.359    3.26   12        0.5        0.0
  235   5   1   7 39.96   79.919   0.359    3.26   12       36.7        1.7
  236   3   0  11 40.0    80.001   0.359    3.25   12       10.0        0.1
  237   3   3  -8 40.272  80.544   0.361    3.22    6      182.6       20.8
  238   3   3   8 40.272  80.544   0.361    3.22    6       63.3        2.5
  239   4   0  10 40.292  80.585   0.361    3.22   12       15.2        0.3
  240   5   2  -5 40.294  80.587   0.362    3.22   12        7.4        0.1
  241   5   2   5 40.294  80.587   0.362    3.22   12       25.0        0.8
  242   6   0   6 40.488  80.975   0.363    3.2    12       65.2        5.3
  243   1   1 -12 40.548  81.097   0.363    3.19    6       55.7        1.9
  244   1   1  12 40.548  81.097   0.363    3.19    6      160.2       15.9
  245   4   2  -8 40.792  81.584   0.365    3.16   12       32.2        1.3
  246   4   2   8 40.792  81.584   0.365    3.16   12       15.1        0.3
  247   6   1  -4 40.938  81.876   0.366    3.14   12        5.4        0.0
  248   6   1   4 40.938  81.876   0.366    3.14   12       27.9        0.9
  249   4   4   0 40.987  81.973   0.367    3.14    6      127.9       10.0
  250   4   3  -6 41.007  82.014   0.367    3.14   12        6.6        0.1
  251   4   3   6 41.007  82.014   0.367    3.14   12        6.2        0.0
  252   2   0  12 41.067  82.135   0.367    3.13   12        7.2        0.1
  253   5   3   0 41.505  83.009   0.37     3.09   12       16.1        0.3
  254   7   0   0 41.505  83.009   0.37     3.09    6       16.9        0.2
  255   4   4  -2 41.622  83.243   0.371    3.07    6        0.0        0.0
  256   4   4   2 41.622  83.243   0.371    3.07    6      196.8       23.1
  257   5   3  -1 41.663  83.326   0.372    3.07   12       20.8        0.5
  258   5   3   1 41.663  83.326   0.372    3.07   12       42.7        2.2
  259   7   0   1 41.663  83.326   0.372    3.07   12       73.1        6.4
  260   3   2 -10 41.848  83.695   0.373    3.05   12       50.7        3.0
  261   3   2  10 41.848  83.695   0.373    3.05   12       36.3        1.6
  262   5   0   9 41.938  83.875   0.374    3.04   12       38.6        1.8
  263   5   2  -6 42.041  84.083   0.374    3.03   12       24.9        0.7
  264   5   2   6 42.041  84.083   0.374    3.03   12       69.9        5.8
  265   3   1 -11 42.075  84.149   0.375    3.03   12       44.9        2.4
  266   3   1  11 42.075  84.149   0.375    3.03   12       69.0        5.6
  267   5   3  -2 42.138  84.277   0.375    3.03   12       14.9        0.3
  268   5   3   2 42.138  84.277   0.375    3.03   12       12.1        0.2
  269   7   0   2 42.138  84.277   0.375    3.03   12        6.8        0.1
  270   5   1  -8 42.344  84.687   0.377    3.01   12       36.8        1.6
  271   5   1   8 42.344  84.687   0.377    3.01   12       20.3        0.5
  272   6   1  -5 42.365  84.73    0.377    3.01   12       94.0       10.3
  273   6   1   5 42.365  84.73    0.377    3.01   12        5.7        0.0
  274   6   0   7 42.55   85.1     0.378    2.99   12        0.9        0.0
  275   2   1 -12 42.617  85.235   0.378    2.98   12       87.4        8.8
  276   2   1  12 42.617  85.235   0.378    2.98   12       99.9       11.6
  277   4   1 -10 42.879  85.758   0.38     2.96   12      120.8       16.8
  278   4   1  10 42.879  85.758   0.38     2.96   12       22.8        0.6
  279   5   3  -3 42.929  85.857   0.381    2.96   12       96.0       10.6
  280   5   3   3 42.929  85.857   0.381    2.96   12       41.7        2.0
  281   7   0   3 42.929  85.857   0.381    2.96   12        9.8        0.1
  282   6   2   0 43.052  86.104   0.382    2.95   12       12.9        0.2
  283   4   3  -7 43.065  86.13    0.382    2.95   12       18.8        0.4
  284   4   3   7 43.065  86.13    0.382    2.95   12       73.0        6.1
  285   6   2  -1 43.21   86.42    0.383    2.94   12       14.3        0.2
  286   6   2   1 43.21   86.42    0.383    2.94   12       97.2       10.8
  287   1   0  13 43.475  86.95    0.385    2.92   12       10.9        0.1
  288   4   2  -9 43.483  86.966   0.385    2.92   12       11.3        0.1
  289   4   2   9 43.483  86.966   0.385    2.92   12       72.3        5.9
  290   4   4  -4 43.518  87.037   0.385    2.92    6      112.9        7.2
  291   4   4   4 43.518  87.037   0.385    2.92    6      211.2       25.2
  292   4   0  11 43.62   87.239   0.386    2.91   12       48.3        2.6
  293   3   0  12 43.647  87.293   0.386    2.91   12      150.0       25.4
  294   6   2  -2 43.683  87.366   0.386    2.9    12       11.6        0.2
  295   6   2   2 43.683  87.366   0.386    2.9    12       36.0        1.5
  296   5   3  -4 44.032  88.065   0.389    2.88   12       13.9        0.2
  297   5   3   4 44.032  88.065   0.389    2.88   12       38.1        1.6
  298   7   0   4 44.032  88.065   0.389    2.88   12       55.0        3.4
  299   5   2  -7 44.093  88.187   0.389    2.88   12       16.6        0.3
  300   5   2   7 44.093  88.187   0.389    2.88   12       39.5        1.7
  301   6   1  -6 44.101  88.201   0.389    2.88   12       29.1        0.9
  302   6   1   6 44.101  88.201   0.389    2.88   12       27.8        0.9
  303   6   2  -3 44.471  88.942   0.392    2.86   12        0.9        0.0
  304   6   2   3 44.471  88.942   0.392    2.86   12       68.9        5.3
  305   6   0   8 44.915  89.83    0.395    2.83   12       46.9        2.4
  306   5   0  10 44.935  89.87    0.395    2.83   12       11.7        0.2


  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   5.432  10.864  9.44834      443.6     47.0     47.1     5.6
    2   0   0   2   6.018  12.036  8.53125      201.0     21.3     21.3     5.6
    3   1   0   1   6.212  12.425  8.26567      943.4    100.0    100.0     5.6
    4   1   0   2   8.121  16.242  6.33197       69.9      7.4      7.4     5.6
    5   1   1   0   9.437  18.875  5.455        313.2     33.2     33.1     5.6
    6   1   0   3  10.577  21.155  4.87278       11.5      1.2      1.2     5.6
    7   2   0   0  10.914  21.828  4.72417      160.7     17.0     16.9     5.6
    8   1   1   2  11.223  22.446  4.59581      325.8     34.5     34.3     5.6
    9   2   0   1  11.33   22.66   4.55288       66.2      7.0      7.0     5.6
   10   0   0   4  12.104  24.208  4.26562       27.2      2.9      2.9     5.6
   11   1   0   4  13.301  26.602  3.88778       29.6      3.1      3.1     5.6
   12   2   0   3  14.249  28.498  3.63405      292.0     31.0     30.6     5.6
   13   2   1   0  14.505  29.011  3.57114       36.2      3.8      3.8     5.6
   14   2   1   1  14.827  29.653  3.4954       163.6     17.3     17.1     5.6
   15   1   1   4  15.438  30.875  3.36025      481.2     51.0     50.3     5.6
   16   2   1   2  15.755  31.51   3.29417       25.2      2.7      2.6     5.6
   17   1   0   5  16.182  32.363  3.20957       28.9      3.1      3.0     5.6
   18   2   0   4  16.411  32.822  3.16599        9.8      1.0      1.0     5.6
   19   3   0   1  16.786  33.573  3.09713      119.4     12.7     12.5     5.7
   20   2   1   3  17.203  34.405  3.02438      194.0     20.6     20.2     5.7
   21   3   0   2  17.622  35.245  2.95455       18.4      2.0      1.9     5.7
   22   0   0   6  18.333  36.666  2.84375       10.0      1.1      1.0     5.7
   23   2   0   5  18.865  37.731  2.76628      126.1     13.4     13.1     5.7
   24   3   0   3  18.944  37.888  2.75522      280.2     29.7     29.1     5.7
   25   2   1   4  19.066  38.132  2.73822      123.6     13.1     12.9     5.7
   26   3   0   4  20.673  41.345  2.53368      132.0     14.0     13.7     5.7
   27   1   1   6  20.776  41.551  2.52167       39.9      4.2      4.1     5.7
   28   3   1   2  20.92   41.841  2.50499       20.3      2.2      2.1     5.7
   29   2   1   5  21.257  42.513  2.46718       11.3      1.2      1.2     5.7
   30   3   1   3  22.075  44.15   2.38002       51.5      5.5      5.3     5.7
   31   4   0   0  22.252  44.503  2.36208       20.3      2.2      2.1     5.7
   32   3   0   5  22.735  45.471  2.31441       22.1      2.3      2.3     5.7
   33   2   2   4  22.908  45.816  2.29791       90.4      9.6      9.3     5.7
   34   3   1   4  23.615  47.231  2.23282       12.4      1.3      1.3     5.7
   35   3   2   0  24.371  48.743  2.1676        15.6      1.7      1.6     5.7
   36   3   2   1  24.58   49.16   2.15031       15.2      1.6      1.6     5.7
   37   3   1   5  25.49   50.981  2.07839       38.2      4.1      3.9     5.8
   38   4   1   0  25.711  51.421  2.0618        28.7      3.0      2.9     5.8
   39   4   1   1  25.911  51.823  2.04691       12.0      1.3      1.2     5.8
   40   2   1   7  26.378  52.756  2.01324       14.0      1.5      1.4     5.8
   41   1   1   8  26.763  53.525  1.98638       11.1      1.2      1.1     5.8
   42   2   2   6  27.026  54.052  1.96845       57.3      6.1      5.8     5.8
   43   2   0   8  27.396  54.792  1.94389       26.6      2.8      2.7     5.8
   44   4   1   3  27.481  54.962  1.93836       45.6      4.8      4.6     5.8
   45   3   1   6  27.656  55.311  1.92707       14.6      1.5      1.5     5.8
   46   4   1   4  28.806  57.612  1.85632      113.1     12.0     11.5     5.8
   47   3   3   0  29.466  58.933  1.81833       46.3      4.9      4.7     5.8
   48   3   1   7  30.077  60.154  1.78476       14.9      1.6      1.5     5.8
   49   3   3   2  30.196  60.392  1.77839       45.4      4.8      4.6     5.8
   50   4   2   1  30.243  60.487  1.77587       12.1      1.3      1.2     5.8
   51   3   0   8  30.431  60.862  1.76597       88.3      9.4      8.9     5.8
   52   5   0   4  31.179  62.357  1.72773       21.6      2.3      2.2     5.8
   53   3   2   6  31.256  62.511  1.7239        21.3      2.3      2.1     5.8
   54   4   0   7  31.824  63.647  1.69628       25.4      2.7      2.6     5.9
   55   2   2   8  32.166  64.332  1.68012      112.4     11.9     11.3     5.9
   56   2   1   9  32.287  64.575  1.6745        19.4      2.1      1.9     5.9
   57   3   3   4  32.326  64.653  1.6727         9.9      1.0      1.0     5.9
   58   4   1   6  32.402  64.803  1.66923       27.7      2.9      2.8     5.9
   59   5   1   2  32.508  65.016  1.66436       15.6      1.7      1.6     5.9
   60   3   1   8  32.733  65.467  1.65417       16.3      1.7      1.6     5.9
   61   5   1   3  33.371  66.741  1.62613       13.5      1.4      1.3     5.9
   62   3   2   7  33.519  67.038  1.61978       26.5      2.8      2.7     5.9
   63   4   1   7  34.626  69.251  1.57417       39.7      4.2      4.0     5.9
   64   3   2   8  36.04   72.081  1.52028       20.6      2.2      2.0     5.9
   65   5   2   0  36.243  72.485  1.51294       26.5      2.8      2.6     5.9
   66   3   0  10  36.599  73.199  1.50023       14.5      1.5      1.4     6.0
   67   5   2   2  36.901  73.801  1.4897        23.4      2.5      2.3     6.0
   68   4   1   8  37.113  74.227  1.48238       64.0      6.8      6.3     6.0
   69   6   0   4  37.263  74.527  1.47727       19.6      2.1      1.9     6.0
   70   5   1   6  37.865  75.731  1.45723       11.5      1.2      1.1     6.0
   71   4   2   7  38.387  76.773  1.44044       13.5      1.4      1.3     6.0
   72   6   1   1  38.535  77.07   1.43575       11.2      1.2      1.1     6.0
   73   5   2   4  38.85   77.701  1.42591       34.0      3.6      3.3     6.0
   74   4   3   5  39.249  78.498  1.41373       12.1      1.3      1.2     6.0
   75   4   1   9  39.862  79.724  1.39555       11.1      1.2      1.1     6.0
   76   3   3   8  40.272  80.544  1.38372       24.5      2.6      2.4     6.1
   77   1   1  12  40.548  81.097  1.3759        17.8      1.9      1.7     6.1
   78   4   4   0  40.987  81.973  1.36375       10.1      1.1      1.0     6.1
   79   4   4   2  41.622  83.243  1.34665       23.1      2.4      2.2     6.1
   80   6   1   5  42.365  84.73   1.32739       12.4      1.3      1.2     6.1
   81   2   1  12  42.617  85.235  1.32102       20.4      2.2      2.0     6.1
   82   4   1  10  42.879  85.758  1.31451       17.4      1.8      1.7     6.1
   83   5   3   3  42.929  85.857  1.31329       12.7      1.3      1.2     6.1
   84   6   2   1  43.21   86.42   1.3064        10.8      1.1      1.0     6.1
   85   4   4   4  43.518  87.037  1.29898       32.4      3.4      3.1     6.1
   86   3   0  12  43.647  87.293  1.29593       28.0      3.0      2.7     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)