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       ***
                  ***********************
PARABUTLERITE

1, f-hohmannite

FeSO(4)OH.2H(2)O


Orthorhombic  P nma  Z = 8

Pnma

17 .5 .1988

Ref.Str.:

         Borene Y. (1970)

         * Bull. Soc. Fr. Miner. Crist., 93, 185-189

                   Initial data from BDM-file 

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

             a =  20.13     alpha =   90.0 
             b =   7.38     beta  =   90.0 
             c =   7.22     gamma =   90.0 

    Unit cell volume (cub. angs.) =  1072.6 

    Molar volume ( cub.cm/mol.) =    80.76

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

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

   1 0.1247  0.9999  0.7885   0.0    Fe    = 1.00
   2 0.1226  0.25    0.4236   0.0    S     = 1.00
   3 0.1269  0.75    0.1587   0.0    S     = 1.00
   4 0.1383  0.0877  0.5344   0.0    O     = 1.00
   5 0.1142  0.9116  0.0479   0.0    O     = 1.00
   6 0.0226  0.0105  0.7671   0.0    O     = 1.00
   7 0.2265  0.9866  0.8209   0.0    O     = 1.00
   8 0.1644  0.25    0.2617   0.0    O     = 1.00
   9 0.0517  0.25    0.3833   0.0    O     = 1.00
  10 0.0824  0.75    0.316    0.0    O     = 1.00
  11 0.197   0.75    0.2099   0.0    O     = 1.00
  12 0.1254  0.25    0.8814   0.0    O     = 1.00
  13 0.1231  0.75    0.6957   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1247     0.9999     0.7885
     2       2     0.1226     0.25       0.4236
     3       3     0.1269     0.75       0.1587
     4       4     0.1383     0.0877     0.5344
     5       5     0.1142     0.9116     0.0479
     6       6     0.0226     0.0105     0.7671
     7       7     0.2265     0.9866     0.8209
     8       8     0.1644     0.25       0.2617
     9       9     0.0517     0.25       0.3833
    10      10     0.0824     0.75       0.316 
    11      11     0.197      0.75       0.2099
    12      12     0.1254     0.25       0.8814
    13      13     0.1231     0.75       0.6957
    14       1     0.3753     0.0001     0.2885
    15       2     0.3774     0.75       0.9236
    16       3     0.3731     0.25       0.6587
    17       4     0.3617     0.9123     0.0344
    18       5     0.3858     0.0884     0.5479
    19       6     0.4774     0.9895     0.2671
    20       7     0.2735     0.0134     0.3209
    21       8     0.3356     0.75       0.7617
    22       9     0.4483     0.75       0.8833
    23      10     0.4176     0.25       0.816 
    24      11     0.303      0.25       0.7099
    25      12     0.3746     0.75       0.3814
    26      13     0.3769     0.25       0.1957
    27       1     0.3753     0.4999     0.2885
    28       4     0.3617     0.5877     0.0344
    29       5     0.3858     0.4116     0.5479
    30       6     0.4774     0.5105     0.2671
    31       7     0.2735     0.4866     0.3209
    32       1     0.1247     0.5001     0.7885
    33       4     0.1383     0.4123     0.5344
    34       5     0.1142     0.5884     0.0479
    35       6     0.0226     0.4895     0.7671
    36       7     0.2265     0.5134     0.8209
    37       1     0.6247     0.0        0.7115
    38       2     0.6226     0.25       0.0764
    39       3     0.6269     0.75       0.3413
    40       4     0.6383     0.0877     0.9656
    41       5     0.6142     0.9116     0.4521
    42       6     0.5226     0.0105     0.7329
    43       7     0.7265     0.9866     0.6791
    44       8     0.6644     0.25       0.2383
    45       9     0.5517     0.25       0.1167
    46      10     0.5824     0.75       0.184 
    47      11     0.697      0.75       0.2901
    48      12     0.6254     0.25       0.6186
    49      13     0.6231     0.75       0.8043
    50       1     0.8753     0.0001     0.2115
    51       2     0.8774     0.75       0.5764
    52       3     0.8731     0.25       0.8413
    53       4     0.8617     0.9123     0.4656
    54       5     0.8858     0.0884     0.9521
    55       6     0.9774     0.9895     0.2329
    56       7     0.7735     0.0134     0.1791
    57       8     0.8356     0.75       0.7383
    58       9     0.9483     0.75       0.6167
    59      10     0.9176     0.25       0.684 
    60      11     0.803      0.25       0.7901
    61      12     0.8746     0.75       0.1186
    62      13     0.8769     0.25       0.3043
    63       1     0.8753     0.4999     0.2115
    64       4     0.8617     0.5877     0.4656
    65       5     0.8858     0.4116     0.9521
    66       6     0.9774     0.5105     0.2329
    67       7     0.7735     0.4866     0.1791
    68       1     0.6247     0.5001     0.7115
    69       4     0.6383     0.4123     0.9656
    70       5     0.6142     0.5884     0.4521
    71       6     0.5226     0.4895     0.7329
    72       7     0.7265     0.5134     0.6791


X-ray density (g/cm cub.)   =      2.47

MU (1/cm) =     115.174    Mass attenuation coefficient (cm**2/g) =     46.535

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

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

    1    Fe                  2.592        6
                                                 1.9648       4
                                                 1.9942       5
                                                 2.0626       6
                                                 2.0649       7
                                                 1.9639      12
                                                 1.9625      13
    2    S                   1.98         4
                                                 1.4746       4
                                                 1.4403       8
                                                 1.4566       9
                                                 1.4746       4
    3    S                   1.98         4
                                                 1.4586       5
                                                 1.4465      10
                                                 1.4587      11
                                                 1.4586       5
    4    O                   3.264        9
                                                 2.9278       6
                                                 2.8263       7
                                                 2.3637       8
                                                 2.3799       9
                                                 3.1566      10
                                                 2.7891      12
                                                 2.7679      13
                                                 3.1755       7
                                                 2.3955       4
    5    O                   3.264        9
                                                 2.836        6
                                                 2.8465       7
                                                 3.105        8
                                                 2.362       10
                                                 2.3598      11
                                                 2.7808      12
                                                 2.8144      13
                                                 2.3852       5
                                                 3.1142       6
    6    O                   3.264        7
                                                 2.9278       4
                                                 2.836        5
                                                 2.8438      12
                                                 2.838       13
                                                 3.1142       5
                                                 2.6669       9
                                                 2.8199      10
    7    O                   3.264        7
                                                 2.8263       4
                                                 2.8465       5
                                                 2.848       12
                                                 2.8633      13
                                                 3.1755       4
                                                 2.8381       8
                                                 2.6062      11
    8    O                   3.264        8
                                                 2.3637       4
                                                 3.105        5
                                                 2.4326       9
                                                 2.8558      12
                                                 2.8381       7
                                                 2.8381       7
                                                 2.3637       4
                                                 3.105        5
    9    O                   3.264        5
                                                 2.3799       4
                                                 2.4326       8
                                                 2.3799       4
                                                 2.6669       6
                                                 2.6669       6
   10    O                   3.264        8
                                                 3.1566       4
                                                 2.362        5
                                                 2.4308      11
                                                 2.8612      13
                                                 3.1566       4
                                                 2.362        5
                                                 2.8199       6
                                                 2.8199       6
   11    O                   3.264        5
                                                 2.3598       5
                                                 2.4308      10
                                                 2.6062       7
                                                 2.6062       7
                                                 2.3598       5
   12    O                   3.264        9
                                                 2.7891       4
                                                 2.7808       5
                                                 2.8438       6
                                                 2.848        7
                                                 2.8558       8
                                                 2.7891       4
                                                 2.7808       5
                                                 2.8438       6
                                                 2.848        7
   13    O                   3.264        9
                                                 2.7679       4
                                                 2.8144       5
                                                 2.838        6
                                                 2.8633       7
                                                 2.8612      10
                                                 2.7679       4
                                                 2.8144       5
                                                 2.838        6
                                                 2.8633       7

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

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

    1   2   0   0  5.099  10.197   0.05   250.26    2        1.4        0.1
    2   1   0   1  7.563  15.126   0.074  112.51    4       11.5        5.2
    3   2   1   0  8.644  17.287   0.084   85.61    4        0.6        0.0
    4   2   0   1  8.77   17.54    0.085   83.1     4      108.1      337.9
    5   0   1   1  9.981  19.961   0.097   63.67    4       35.2       27.4
    6   4   0   0 10.238  20.476   0.099   60.4     2      389.9     1595.8
    7   1   1   1 10.307  20.614   0.1     59.57    8       88.8      326.5
    8   3   0   1 10.485  20.97    0.102   57.48    4       32.0       20.5
    9   2   1   1 11.231  22.462   0.109   49.83    8        4.8        0.8
   10   4   1   0 12.423  24.846   0.12    40.35    4        2.4        0.1
   11   4   0   1 12.512  25.025   0.121   39.74    4        5.6        0.4
   12   3   1   1 12.63   25.259   0.122   38.97    8       72.2      141.1
   13   0   2   0 14.028  28.057   0.136   31.2     2       67.7       24.8
   14   0   0   2 14.346  28.692   0.139   29.75    2      225.8      263.7
   15   4   1   1 14.374  28.748   0.139   29.63    8       22.3       10.3
   16   1   0   2 14.58   29.159   0.141   28.74    4       76.0       57.8
   17   5   0   1 14.737  29.473   0.142   28.09    4       12.7        1.6
   18   2   2   0 14.962  29.924   0.144   27.19    4        1.7        0.0
   19   2   0   2 15.262  30.523   0.147   26.06    4        4.1        0.2
   20   6   0   0 15.462  30.925   0.149   25.34    2        2.4        0.0
   21   1   2   1 16.011  32.023   0.154   23.5     8       71.3       83.1
   22   1   1   2 16.223  32.447   0.156   22.84    8      108.1      185.8
   23   3   0   2 16.341  32.682   0.157   22.49    4       42.6       14.2
   24   5   1   1 16.366  32.732   0.158   22.42    8       52.6       43.1
   25   2   2   1 16.64   33.281   0.16    21.62    8      282.1     1196.7
   26   2   1   2 16.845  33.691   0.162   21.05    8       79.3       92.0
   27   6   1   0 17.029  34.059   0.164   20.56    4        1.9        0.0
   28   6   0   1 17.097  34.193   0.164   20.39    4      102.6       74.6
   29   4   2   0 17.492  34.985   0.168   19.39    4       28.4        5.4
   30   3   2   1 17.644  35.289   0.169   19.03    8       14.0        2.6
   31   4   0   2 17.754  35.508   0.17    18.78    4       28.5        5.3
   32   3   1   2 17.839  35.679   0.171   18.58    8       83.0       89.0
   33   6   1   1 18.541  37.082   0.178   17.07    8       19.6        4.6
   34   4   2   1 18.972  37.944   0.182   16.23    8        9.6        1.0
   35   4   1   2 19.156  38.311   0.183   15.89    8        1.4        0.0
   36   5   0   2 19.438  38.877   0.186   15.38    4       40.0        8.5
   37   7   0   1 19.561  39.121   0.187   15.17    4        3.2        0.1
   38   0   2   2 20.281  40.562   0.194   13.99    4      116.3       65.8
   39   1   2   2 20.454  40.909   0.195   13.73    8       64.5       39.7
   40   5   2   1 20.572  41.143   0.196   13.56    8       42.7       17.2
   41   5   1   2 20.743  41.486   0.198   13.31    8       65.9       40.2
   42   8   0   0 20.822  41.645   0.199   13.19    2      344.1      271.6
   43   7   1   1 20.859  41.718   0.199   13.14    8       34.2       10.7
   44   2   2   2 20.967  41.935   0.2     12.99    8       37.5       12.7
   45   6   2   0 21.12   42.241   0.201   12.78    4        2.5        0.0
   46   6   0   2 21.344  42.688   0.203   12.48    4       22.6        2.2
   47   3   2   2 21.8    43.601   0.208   11.9     8       32.4        8.7
   48   2   3   0 21.981  43.963   0.209   11.68    4        1.3        0.0
   49   1   0   3 21.981  43.963   0.209   11.68    4       98.8       39.6
   50   8   1   0 22.059  44.119   0.21    11.59    4       84.9       29.0
   51   8   0   1 22.114  44.227   0.21    11.53    4        9.4        0.4
   52   6   2   1 22.398  44.795   0.213   11.2     8       78.4       47.9
   53   2   0   3 22.466  44.932   0.214   11.12    4      159.1       97.9
   54   6   1   2 22.558  45.115   0.214   11.02    8       40.1       12.3
   55   0   3   1 22.59   45.179   0.215   10.99    4        5.1        0.1
   56   1   3   1 22.749  45.497   0.216   10.81    8       29.0        6.3
   57   4   2   2 22.926  45.852   0.218   10.63    8       26.9        5.3
   58   0   1   3 23.012  46.024   0.219   10.54    4        2.5        0.0
   59   1   1   3 23.169  46.337   0.22    10.38    8        3.2        0.1
   60   2   3   1 23.221  46.441   0.22    10.32    8       26.7        5.1
   61   3   0   3 23.256  46.512   0.221   10.29    4      138.4       68.5
   62   8   1   1 23.295  46.591   0.221   10.25    8       11.6        1.0
   63   7   0   2 23.432  46.864   0.222   10.11    4       36.7        4.7
   64   2   1   3 23.634  47.268   0.224    9.92    8       19.0        2.5
   65   4   3   0 23.873  47.747   0.226    9.69    4       22.4        1.7
   66   3   3   1 23.991  47.983   0.227    9.59    8       20.4        2.8
   67   5   2   2 24.313  48.625   0.23     9.3     8       35.6        8.2
   68   4   0   3 24.329  48.658   0.23     9.29    4       77.4       19.4
   69   3   1   3 24.395  48.79    0.231    9.23    8       37.7        9.1
   70   7   2   1 24.415  48.83    0.231    9.21    8       12.5        1.0
   71   7   1   2 24.565  49.13    0.232    9.09    8       65.2       26.8
   72   9   0   1 24.75   49.5     0.234    8.93    4       88.3       24.2
   73   4   3   1 25.04   50.08    0.237    8.7     8       13.2        1.1
   74   4   1   3 25.431  50.863   0.24     8.4     8       36.4        7.7
   75   8   2   0 25.484  50.968   0.241    8.36    4      143.0       59.4
   76   5   0   3 25.658  51.316   0.242    8.23    4       22.8        1.5
   77   8   0   2 25.677  51.355   0.242    8.21    4       80.2       18.4
   78   9   1   1 25.839  51.679   0.244    8.1     8       54.0       16.4
   79   6   2   2 25.931  51.863   0.244    8.03    8       10.0        0.6
   80   1   3   2 26.247  52.493   0.247    7.81    8       75.3       30.8
   81   5   3   1 26.343  52.687   0.248    7.75    8       32.3        5.6
   82  10   0   0 26.381  52.762   0.248    7.72    2        0.1        0.0
   83   1   2   3 26.484  52.967   0.249    7.66    8       84.2       37.7
   84   8   2   1 26.599  53.197   0.25     7.58    8        8.8        0.4
   85   2   3   2 26.672  53.344   0.251    7.53    8       58.5       17.9
   86   5   1   3 26.721  53.442   0.251    7.5     8       12.2        0.8
   87   8   1   2 26.74   53.479   0.252    7.49    8       21.7        2.5
   88   6   3   0 26.8    53.599   0.252    7.45    4        2.0        0.0
   89   2   2   3 26.906  53.813   0.253    7.38    8      105.7       57.4
   90   6   0   3 27.219  54.438   0.256    7.19    4      118.7       35.3
   91   3   3   2 27.371  54.742   0.257    7.1     8       75.8       28.4
   92  10   1   0 27.424  54.848   0.257    7.07    4        0.5        0.0
   93  10   0   1 27.47   54.941   0.258    7.04    4      222.5      121.2
   94   3   2   3 27.601  55.202   0.259    6.97    8       35.9        6.2
   95   7   2   2 27.757  55.514   0.26     6.88    8       43.7        9.1
   96   6   3   1 27.877  55.755   0.261    6.81    8       27.5        3.6
   97   9   0   2 28.063  56.126   0.263    6.71    4       39.0        3.5
   98   6   1   3 28.241  56.482   0.265    6.62    8       24.7        2.8
   99   4   3   2 28.329  56.659   0.265    6.57    8       39.4        7.1
  100  10   1   1 28.486  56.972   0.267    6.49    8       40.5        7.4
  101   4   2   3 28.555  57.109   0.267    6.45    8       18.2        1.5
  102   9   2   1 28.932  57.864   0.27     6.26    8       48.9       10.4
  103   7   0   3 28.989  57.978   0.271    6.24    4      103.6       23.3
  104   0   4   0 29.0    57.999   0.271    6.23    2      351.0      133.4
  105   9   1   2 29.065  58.131   0.272    6.2     8       57.8       14.4
  106   2   4   0 29.53   59.06    0.276    5.98    4        3.3        0.0
  107   5   3   2 29.532  59.064   0.276    5.98    8       31.1        4.0
  108   7   3   1 29.621  59.243   0.276    5.94    8       33.2        4.5
  109   0   0   4 29.706  59.411   0.277    5.9     2       95.4        9.3
  110   5   2   3 29.751  59.502   0.277    5.88    8       31.2        4.0
  111   8   2   2 29.769  59.537   0.278    5.87    8      143.3       83.9
  112   1   0   4 29.837  59.674   0.278    5.84    4       98.2       19.6
  113   7   1   3 29.971  59.943   0.279    5.79    8       37.4        5.6
  114   1   4   1 30.156  60.311   0.281    5.71    8        4.6        0.1
  115   2   0   4 30.229  60.457   0.281    5.68    4        6.4        0.1
  116  11   0   1 30.28   60.561   0.282    5.65    4        0.6        0.0
  117  10   2   0 30.408  60.817   0.283    5.6     4        2.9        0.0
  118   2   4   1 30.545  61.089   0.284    5.55    8       87.2       29.3
  119   8   3   0 30.564  61.127   0.284    5.54    4       12.0        0.3
  120  10   0   2 30.581  61.162   0.284    5.53    4       18.6        0.7
  121   1   1   4 30.803  61.605   0.286    5.44    8        9.9        0.4
  122   3   0   4 30.875  61.749   0.287    5.42    4       59.4        6.6
  123   8   0   3 30.95   61.9     0.287    5.39    4        9.0        0.2
  124   6   3   2 30.962  61.924   0.288    5.38    8       31.4        3.7
  125   4   4   0 31.088  62.176   0.289    5.33    4      160.3       47.6
  126   6   2   3 31.175  62.35    0.289    5.3     8       40.4        6.0
  127   3   4   1 31.187  62.374   0.289    5.3     8       38.9        5.6
  128   2   1   4 31.187  62.374   0.289    5.3     8        2.8        0.0
  129  11   1   1 31.238  62.476   0.29     5.28    8       41.3        6.2
  130   0   3   3 31.328  62.656   0.291    5.24    4       66.2        8.0
  131  10   2   1 31.406  62.812   0.291    5.22    8      182.5      120.8
  132   1   3   3 31.455  62.911   0.292    5.2     8       40.7        6.0
  133  10   1   2 31.533  63.066   0.292    5.17    8       49.0        8.6
  134   8   3   1 31.559  63.117   0.293    5.16    8       10.7        0.4
  135   4   0   4 31.766  63.533   0.294    5.09    4       49.7        4.4
  136   3   1   4 31.822  63.644   0.295    5.07    8       25.3        2.3
  137   2   3   3 31.835  63.671   0.295    5.06    8        5.1        0.1
  138   8   1   3 31.896  63.792   0.295    5.04    8       29.3        3.0
  139   9   2   2 31.953  63.906   0.296    5.02    8       51.6        9.3
  140   4   4   1 32.074  64.147   0.297    4.98    8       11.8        0.5
  141  12   0   0 32.223  64.445   0.298    4.93    2      280.1       67.3
  142   3   3   3 32.463  64.926   0.3      4.85    8       28.1        2.7
  143   7   3   2 32.604  65.209   0.301    4.81    8       59.5       11.8
  144   4   1   4 32.699  65.398   0.302    4.78    8       25.1        2.1
  145   7   2   3 32.812  65.623   0.303    4.74    8       11.3        0.4
  146   5   0   4 32.893  65.786   0.304    4.72    4       23.9        0.9
  147   0   4   2 32.987  65.974   0.304    4.69    4      245.4       98.1
  148   9   0   3 33.089  66.179   0.305    4.66    4      115.1       21.5
  149   1   4   2 33.111  66.221   0.305    4.65    8       88.2       25.1
  150  12   1   0 33.149  66.297   0.306    4.64    4       37.7        2.3
  151  12   0   1 33.19   66.379   0.306    4.63    4        4.0        0.0
  152   5   4   1 33.195  66.389   0.306    4.63    8       15.3        0.8
  153  11   0   2 33.229  66.458   0.306    4.62    4       21.1        0.7
  154   4   3   3 33.331  66.663   0.307    4.59    8       42.7        5.8
  155   2   4   2 33.481  66.961   0.308    4.54    8        4.5        0.1
  156   0   2   4 33.481  66.961   0.308    4.54    4      152.9       36.9
  157   6   4   0 33.592  67.184   0.309    4.51    4        2.5        0.0
  158   1   2   4 33.603  67.207   0.309    4.51    8      182.6      104.5
  159   9   3   1 33.677  67.354   0.31     4.49    8        8.7        0.2
  160   5   1   4 33.809  67.619   0.311    4.45    8       35.2        3.8
  161   2   2   4 33.971  67.941   0.312    4.41    8       59.2       10.7
  162   9   1   3 34.003  68.006   0.313    4.4     8        0.8        0.0
  163  11   2   1 34.019  68.038   0.313    4.39    8       26.4        2.1
  164   3   4   2 34.092  68.185   0.313    4.37    8       69.8       14.8
  165  12   1   1 34.102  68.204   0.313    4.37    8       17.8        1.0
  166  11   1   2 34.141  68.282   0.314    4.36    8       70.4       15.0
  167   6   0   4 34.244  68.487   0.315    4.33    4       51.6        4.0
  168  10   2   2 34.302  68.603   0.315    4.32    8        0.3        0.0
  169   5   3   3 34.431  68.863   0.316    4.29    8       45.6        6.2
  170   8   3   2 34.447  68.895   0.316    4.28    8       51.2        7.8
  171   6   4   1 34.539  69.079   0.317    4.26    8       86.7       22.3
  172   3   2   4 34.578  69.157   0.317    4.25    8      105.5       32.9
  173   8   2   3 34.649  69.298   0.318    4.23    8       10.3        0.3
  174   4   4   2 34.941  69.881   0.32     4.16    8      120.5       42.0
  175  10   3   0 35.04   70.08    0.321    4.14    4        8.0        0.1
  176   6   1   4 35.143  70.286   0.322    4.11    8       17.4        0.9
  177  10   0   3 35.4    70.8     0.324    4.05    4      189.4       50.5
  178   4   2   4 35.421  70.842   0.324    4.05    8      105.2       31.2
  179   6   3   3 35.754  71.508   0.327    3.97    8       27.8        2.1
  180   7   0   4 35.808  71.616   0.327    3.96    4       70.4        6.8
  181  12   2   0 35.854  71.708   0.327    3.95    4       64.3        5.7
  182  10   3   1 35.97   71.94    0.328    3.93    8       29.4        2.4
  183  12   0   2 36.013  72.026   0.329    3.92    4       76.1        7.9
  184   5   4   2 36.018  72.035   0.329    3.92    8       12.4        0.4
  185   7   4   1 36.098  72.197   0.329    3.9     8       32.9        2.9
  186  13   0   1 36.212  72.425   0.33     3.87    4       41.0        2.3
  187  10   1   3 36.287  72.574   0.331    3.86    8       14.4        0.6
  188   9   3   2 36.483  72.965   0.332    3.82    8       33.9        3.1
  189   5   2   4 36.492  72.984   0.332    3.82    8      112.0       33.3
  190   9   2   3 36.68   73.359   0.334    3.78    8       47.2        5.9
  191   7   1   4 36.691  73.381   0.334    3.78    8       24.9        1.6
  192  12   2   1 36.776  73.551   0.335    3.76    8        1.8        0.0
  193  11   2   2 36.813  73.627   0.335    3.76    8       56.5        8.3
  194  12   1   2 36.893  73.787   0.336    3.74    8       10.8        0.3
  195   8   4   0 36.953  73.906   0.336    3.73    4      176.6       40.5
  196  13   1   1 37.091  74.182   0.337    3.7     8       47.1        5.7
  197   7   3   3 37.292  74.583   0.339    3.67    8        3.3        0.0
  198   6   4   2 37.317  74.633   0.339    3.66    8       19.9        1.0
  199   8   0   4 37.579  75.158   0.341    3.62    4       57.8        4.2
  200   2   5   0 37.769  75.539   0.342    3.58    4        0.5        0.0
  201   1   4   3 37.769  75.539   0.342    3.58    8       75.9       14.3
  202   6   2   4 37.785  75.57    0.342    3.58    8        0.1        0.0
  203   8   4   1 37.864  75.729   0.343    3.57    8        6.9        0.1
  204  11   0   3 37.881  75.763   0.343    3.56    4      134.1       22.3
  205   1   3   4 38.042  76.083   0.344    3.54    8        1.0        0.0
  206   2   4   3 38.119  76.239   0.345    3.52    8      116.9       33.5
  207   0   5   1 38.209  76.419   0.346    3.51    4       15.7        0.3
  208   1   5   1 38.326  76.651   0.347    3.49    8       47.0        5.4
  209   2   3   4 38.391  76.782   0.347    3.48    8       15.8        0.6
  210   1   0   5 38.391  76.782   0.347    3.48    4      100.1       12.1
  211  11   3   1 38.437  76.874   0.348    3.47    8        2.7        0.0
  212   8   1   4 38.447  76.893   0.348    3.47    8       20.9        1.1
  213  14   0   0 38.468  76.936   0.348    3.47    2        0.4        0.0
  214   2   5   1 38.674  77.348   0.349    3.44    8       12.1        0.4
  215   3   4   3 38.7    77.401   0.35     3.43    8       89.6       19.2
  216  10   3   2 38.706  77.413   0.35     3.43    8       46.2        5.1
  217   2   0   5 38.739  77.478   0.35     3.43    4       37.5        1.7
  218  11   1   3 38.747  77.493   0.35     3.43    8        2.6        0.0
  219   7   4   2 38.832  77.663   0.351    3.41    8       58.4        8.1
  220  10   2   3 38.899  77.799   0.351    3.4     8       76.3       13.8
  221  13   0   2 38.943  77.885   0.351    3.4     4       30.3        1.1
  222   3   3   4 38.971  77.941   0.352    3.39    8       21.7        1.1
  223   8   3   3 39.038  78.077   0.352    3.38    8       24.5        1.4
  224   0   1   5 39.137  78.274   0.353    3.37    4       38.5        1.7
  225   4   5   0 39.163  78.326   0.353    3.37    4       10.9        0.1
  226   3   5   1 39.252  78.505   0.354    3.35    8       33.1        2.6
  227   1   1   5 39.253  78.505   0.354    3.35    8        2.4        0.0
  228   7   2   4 39.294  78.588   0.354    3.35    8      127.1       37.6
  229   3   0   5 39.317  78.634   0.354    3.34    4       71.1        5.9
  230  14   1   0 39.329  78.658   0.354    3.34    4        4.5        0.0
  231  14   0   1 39.368  78.735   0.355    3.34    4       48.4        2.7
  232  12   2   2 39.492  78.985   0.356    3.32    8      112.2       29.1
  233   4   4   3 39.509  79.019   0.356    3.32    8       34.0        2.7
  234   9   0   4 39.552  79.105   0.356    3.31    4       61.0        4.3
  235   2   1   5 39.598  79.197   0.356    3.31    8        5.0        0.1
  236  13   2   1 39.686  79.371   0.357    3.3     8       32.5        2.4
  237   4   3   4 39.778  79.556   0.358    3.28    8       10.8        0.3
  238  13   1   2 39.801  79.602   0.358    3.28    8       88.5       17.8
  239   9   4   1 39.833  79.666   0.358    3.28    8       20.1        0.9
  240   4   5   1 40.058  80.117   0.36     3.25    8       12.2        0.3
  241   4   0   5 40.123  80.245   0.36     3.24    4       30.9        1.1
  242   3   1   5 40.173  80.347   0.361    3.23    8       39.8        3.6
  243  12   3   0 40.194  80.389   0.361    3.23    4       17.9        0.4
  244  14   1   1 40.223  80.447   0.361    3.23    8       21.4        1.0
  245   9   1   4 40.407  80.814   0.362    3.21    8       13.9        0.4
  246  12   0   3 40.538  81.077   0.363    3.19    4       44.3        2.2
  247   5   4   3 40.543  81.086   0.363    3.19    8       40.9        3.7
  248   8   4   2 40.558  81.116   0.363    3.19    8      129.1       37.0
  249   5   3   4 40.81   81.62    0.365    3.16    8       10.7        0.2
  250   4   1   5 40.975  81.949   0.367    3.14    8       49.1        5.3
  251   9   3   3 40.991  81.983   0.367    3.14    8       39.1        3.3
  252   1   5   2 41.011  82.022   0.367    3.14    8       64.3        9.0
  253   8   2   4 41.016  82.031   0.367    3.14    8      127.3       35.4
  254  12   3   1 41.084  82.168   0.367    3.13    8        4.2        0.0
  255   5   5   1 41.089  82.177   0.367    3.13    8       26.6        1.5
  256  10   4   0 41.119  82.238   0.368    3.13    4        5.1        0.0
  257  11   3   2 41.121  82.241   0.368    3.13    8       85.6       15.9
  258   5   0   5 41.153  82.306   0.368    3.12    4       38.3        1.6
  259  11   2   3 41.311  82.622   0.369    3.11    8       61.2        8.1
  260   2   5   2 41.353  82.707   0.369    3.1     8       48.7        5.1
  261  12   1   3 41.388  82.777   0.37     3.1     8       20.4        0.9
  262   6   5   0 41.457  82.914   0.37     3.09    4        3.0        0.0
  263  10   0   4 41.727  83.455   0.372    3.06    4       11.5        0.1
  264   6   4   3 41.799  83.597   0.373    3.06    8       93.0       18.4
  265   1   2   5 41.809  83.619   0.373    3.06    8       81.5       14.1
  266  14   2   0 41.885  83.77    0.373    3.05    4        1.5        0.0
  267   3   5   2 41.923  83.846   0.373    3.05    8       48.6        5.0
  268   5   1   5 42.001  84.001   0.374    3.04    8       18.4        0.7
  269  10   4   1 42.005  84.01    0.374    3.04    8      164.1       56.9
  270  14   0   2 42.037  84.073   0.374    3.03    4        3.4        0.0
  271   6   3   4 42.064  84.128   0.375    3.03    8       12.5        0.3
  272   2   2   5 42.151  84.301   0.375    3.02    8       44.9        4.2
  273   6   5   1 42.341  84.683   0.377    3.01    8        0.5        0.0
  274  13   2   2 42.35   84.701   0.377    3.01    8       35.7        2.7
  275   6   0   5 42.405  84.81    0.377    3.0     4       29.6        0.9
  276   9   4   2 42.496  84.992   0.378    2.99    8       51.7        5.6
  277  10   1   4 42.573  85.146   0.378    2.99    8        9.0        0.2
  278  15   0   1 42.682  85.364   0.379    2.98    4       13.5        0.2
  279   4   5   2 42.718  85.437   0.379    2.98    8        3.4        0.0
  280   3   2   5 42.719  85.437   0.379    2.98    8       62.4        8.1
  281  14   2   1 42.768  85.536   0.38     2.97    8       87.6       15.9
  282  14   1   2 42.882  85.763   0.38     2.96    8       57.8        6.9
  283   9   2   4 42.95   85.9     0.381    2.96    8      140.6       40.7
  284  10   3   3 43.152  86.305   0.382    2.94    8       13.4        0.4
  285   6   1   5 43.249  86.499   0.383    2.94    8        6.4        0.1
  286   7   4   3 43.275  86.55    0.383    2.93    8       61.4        7.7
  287  13   0   3 43.384  86.767   0.384    2.93    4       48.4        2.4
  288   4   2   5 43.512  87.024   0.385    2.92    8        8.2        0.1
  289  15   1   1 43.526  87.051   0.385    2.92    8       45.3        4.2
  290   7   3   4 43.539  87.079   0.385    2.91    8        4.7        0.0
  291  12   3   2 43.734  87.468   0.386    2.9     8       54.3        5.9
  292   5   5   2 43.739  87.477   0.386    2.9     8       46.8        4.4
  293   7   5   1 43.816  87.631   0.387    2.9     8       24.3        1.2
  294   7   0   5 43.879  87.758   0.387    2.89    4       50.4        2.6
  295   0   4   4 43.888  87.776   0.388    2.89    4       29.8        0.9
  296  12   2   3 43.923  87.845   0.388    2.89    8       36.7        2.7
  297  13   3   1 43.924  87.848   0.388    2.89    8        9.1        0.2
  298   1   4   4 44.001  88.003   0.388    2.88    8       22.7        1.0
  299  11   0   4 44.11   88.22    0.389    2.88    4       31.3        1.0
  300  13   1   3 44.226  88.452   0.39     2.87    8       16.0        0.5
  301   2   4   4 44.341  88.682   0.391    2.86    8        5.9        0.1
  302  11   4   1 44.386  88.772   0.391    2.86    8       38.2        2.9
  303   5   2   5 44.531  89.062   0.392    2.85    8       62.6        7.8
  304   8   5   0 44.633  89.267   0.393    2.85    4       54.9        3.0
  305  10   4   2 44.648  89.297   0.393    2.85    8        6.8        0.1
  306   7   1   5 44.721  89.442   0.393    2.84    8       19.7        0.8
  307   3   4   4 44.907  89.813   0.395    2.83    8        0.4        0.0
  308  11   1   4 44.952  89.903   0.395    2.83    8       15.9        0.5
  309   8   4   3 44.973  89.946   0.395    2.83    8       22.9        1.0
  310   6   5   2 44.983  89.967   0.395    2.83    8       31.2        1.9


  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   2   0   1   8.77   17.54   5.86668      337.9     21.2     21.2     5.6
    2   0   1   1   9.981  19.961  5.16095       27.4      1.7      1.7     5.6
    3   4   0   0  10.238  20.476  5.0325      1595.8    100.0    100.0     5.6
    4   1   1   1  10.307  20.614  4.99926      326.5     20.5     20.5     5.6
    5   3   0   1  10.485  20.97   4.9151        20.5      1.3      1.3     5.6
    6   3   1   1  12.63   25.259  4.09087      141.1      8.8      8.8     5.6
    7   0   2   0  14.028  28.057  3.69          24.8      1.6      1.5     5.6
    8   0   0   2  14.346  28.692  3.61         263.7     16.5     16.4     5.6
    9   1   0   2  14.58   29.159  3.55331       57.8      3.6      3.6     5.6
   10   1   2   1  16.011  32.023  3.24283       83.1      5.2      5.2     5.6
   11   1   1   2  16.223  32.447  3.20154      185.8     11.6     11.5     5.6
   12   5   1   1  16.366  32.732  3.17437       57.3      3.6      3.6     5.6
   13   2   2   1  16.64   33.281  3.12352     1196.7     75.0     74.2     5.6
   14   2   1   2  16.845  33.691  3.08657       92.0      5.8      5.7     5.7
   15   6   0   1  17.097  34.193  3.04255       74.6      4.7      4.6     5.7
   16   3   1   2  17.839  35.679  2.91973       89.0      5.6      5.5     5.7
   17   0   2   2  20.281  40.562  2.58047       65.8      4.1      4.1     5.7
   18   1   2   2  20.454  40.909  2.55953       39.7      2.5      2.4     5.7
   19   5   2   1  20.572  41.143  2.54558       17.2      1.1      1.1     5.7
   20   5   1   2  20.743  41.486  2.52547       40.2      2.5      2.5     5.7
   21   8   0   0  20.822  41.645  2.51625      271.6     17.0     16.7     5.7
   22   1   0   3  21.981  43.963  2.38965       39.6      2.5      2.4     5.7
   23   8   1   0  22.059  44.119  2.38162       29.0      1.8      1.8     5.7
   24   6   2   1  22.398  44.795  2.34747       47.9      3.0      2.9     5.7
   25   2   0   3  22.466  44.932  2.34068       97.9      6.1      6.0     5.7
   26   3   0   3  23.256  46.512  2.26536       68.5      4.3      4.2     5.7
   27   4   0   3  24.329  48.658  2.17117       27.6      1.7      1.7     5.7
   28   7   1   2  24.565  49.13   2.15157       26.8      1.7      1.6     5.7
   29   9   0   1  24.75   49.5    2.1365        24.2      1.5      1.5     5.7
   30   8   2   0  25.484  50.968  2.07891       59.4      3.7      3.6     5.8
   31   8   0   2  25.677  51.355  2.06428       19.9      1.2      1.2     5.8
   32   9   1   1  25.839  51.679  2.05223       16.4      1.0      1.0     5.8
   33   1   3   2  26.247  52.493  2.02259       30.8      1.9      1.9     5.8
   34   1   2   3  26.484  52.967  2.00578       37.7      2.4      2.3     5.8
   35   2   3   2  26.672  53.344  1.99264       17.9      1.1      1.1     5.8
   36   2   2   3  26.906  53.813  1.97656       57.4      3.6      3.5     5.8
   37   6   0   3  27.219  54.438  1.95556       35.3      2.2      2.1     5.8
   38   3   3   2  27.371  54.742  1.94555       28.4      1.8      1.7     5.8
   39  10   0   1  27.47   54.941  1.93904      121.2      7.6      7.3     5.8
   40   0   4   0  29.0    57.999  1.845        156.7      9.8      9.5     5.8
   41   8   2   2  29.769  59.537  1.80154       87.8      5.5      5.3     5.8
   42   1   0   4  29.837  59.674  1.79779       19.6      1.2      1.2     5.8
   43   2   4   1  30.545  61.089  1.76002       29.6      1.9      1.8     5.8
   44   4   4   0  31.088  62.176  1.73225       47.6      3.0      2.9     5.8
   45  10   2   1  31.406  62.812  1.71648      120.8      7.6      7.2     5.9
   46  12   0   0  32.223  64.445  1.6775        67.3      4.2      4.0     5.9
   47   0   4   2  32.987  65.974  1.64287       98.1      6.1      5.8     5.9
   48   1   4   2  33.111  66.221  1.63743       46.6      2.9      2.8     5.9
   49   0   2   4  33.481  66.961  1.62141       36.9      2.3      2.2     5.9
   50   1   2   4  33.603  67.207  1.61618      104.5      6.5      6.2     5.9
   51   6   4   1  34.539  69.079  1.5776        22.3      1.4      1.3     5.9
   52   3   2   4  34.578  69.157  1.57605       32.9      2.1      1.9     5.9
   53   4   4   2  34.941  69.881  1.56176       42.0      2.6      2.5     5.9
   54  10   0   3  35.4    70.8    1.54408       81.7      5.1      4.8     5.9
   55   5   2   4  36.492  72.984  1.50402       36.4      2.3      2.1     6.0
   56   8   4   0  36.953  73.906  1.48789       40.5      2.5      2.4     6.0
   57  11   0   3  37.881  75.763  1.4567        22.3      1.4      1.3     6.0
   58   2   4   3  38.119  76.239  1.44898       33.5      2.1      2.0     6.0
   59   3   4   3  38.7    77.401  1.43057       24.3      1.5      1.4     6.0
   60   7   2   4  39.294  78.588  1.41238       43.5      2.7      2.5     6.0
   61  12   2   2  39.492  78.985  1.40644       31.8      2.0      1.8     6.0
   62  13   1   2  39.801  79.602  1.39733       17.8      1.1      1.0     6.0
   63   8   4   2  40.558  81.116  1.37563       42.9      2.7      2.5     6.1
   64   8   2   4  41.016  82.031  1.36295       44.4      2.8      2.6     6.1
   65   6   4   3  41.799  83.597  1.342         32.5      2.0      1.9     6.1
   66  10   4   1  42.005  84.01   1.33662       56.9      3.6      3.3     6.1
   67   9   2   4  42.95   85.9    1.31276       40.7      2.5      2.3     6.1

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)