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       ***
                  ***********************
POITEVINITE

3, syn, f-gunningite

Cu(0.48)Fe(0.52)SO(4).H(2)O


Triclinic  P 1(-)  Z = 4

P1(-)

12 .8 .1905

Ref.Str.:

         Giester G., Lengauer C.L., Redhammer G.J. (1994)

         * Can. Mineral., 32, 873-884

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   5.12     alpha =  107.4 
             b =   5.16     beta  =  107.4 
             c =   7.535    gamma =   92.73

    Unit cell volume (cub. angs.) =   179.2 

    Molar volume ( cub.cm/mol.) =    26.98

  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      1.1    Fe    = 0.52, Cu    = 0.48
   2 0.5     0.5     0.5      1.1    Fe    = 0.52, Cu    = 0.48
   3 0.593   0.918   0.248    0.7    S     = 1.00
   4 0.727   0.83    0.098    1.1    O     = 1.00
   5 0.287   0.828   0.154    1.3    O     = 1.00
   6 0.644   0.222   0.331    0.9    O     = 1.00
   7 0.694   0.797   0.404    1.6    O     = 1.00
   8 0.114   0.407   0.265    1.0    H(2)O = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.5        0.5        0.5   
     3       3     0.593      0.918      0.248 
     4       4     0.727      0.83       0.098 
     5       5     0.287      0.828      0.154 
     6       6     0.644      0.222      0.331 
     7       7     0.694      0.797      0.404 
     8       8     0.114      0.407      0.265 
     9       3     0.407      0.082      0.752 
    10       4     0.273      0.17       0.902 
    11       5     0.713      0.172      0.846 
    12       6     0.356      0.778      0.669 
    13       7     0.306      0.203      0.596 
    14       8     0.886      0.593      0.735 


X-ray density (g/cm cub.)   =      3.22

MU (1/cm) =     182.344    Mass attenuation coefficient (cm**2/g) =     56.691

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

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

    1   Fe   ,Cu             2.976        6
                                                 2.0387       4
                                                 2.0035       5
                                                 2.3273       8
                                                 2.0387       4
                                                 2.0035       5
                                                 2.3273       8
    2   Fe   ,Cu             2.976        6
                                                 1.9475       6
                                                 2.1923       7
                                                 2.1401       8
                                                 1.9475       6
                                                 2.1923       7
                                                 2.1401       8
    3    S                   2.148        4
                                                 1.4632       4
                                                 1.4974       5
                                                 1.4821       6
                                                 1.4646       7
    4    O                   3.432       11
                                                 2.7714       5
                                                 2.4129       5
                                                 2.3997       6
                                                 2.4164       7
                                                 3.1749       8
                                                 3.292        8
                                                 3.2476       4
                                                 2.9427       5
                                                 3.3434       5
                                                 3.1448       6
                                                 3.0109       8
    5    O                   3.432       10
                                                 2.4129       4
                                                 2.7714       4
                                                 2.4123       6
                                                 2.4043       7
                                                 3.1001       8
                                                 2.7477       8
                                                 2.9427       4
                                                 3.3434       4
                                                 3.2832       7
                                                 3.0413       8
    6    O                   3.432       10
                                                 2.3997       4
                                                 2.4123       5
                                                 2.8352       7
                                                 2.4224       7
                                                 2.7803       8
                                                 2.8715       8
                                                 3.1448       4
                                                 3.4038       7
                                                 3.0264       7
                                                 2.9154       8
    7    O                   3.432       12
                                                 2.4164       4
                                                 2.4043       5
                                                 2.4224       6
                                                 2.8352       6
                                                 3.2046       8
                                                 3.2055       8
                                                 3.2832       5
                                                 3.4038       6
                                                 3.0264       6
                                                 3.3393       7
                                                 3.2758       7
                                                 2.915        8
    8    H(2)O               3.6         12
                                                 3.292        4
                                                 3.1749       4
                                                 2.7477       5
                                                 3.1001       5
                                                 2.8715       6
                                                 2.7803       6
                                                 3.2055       7
                                                 3.2046       7
                                                 3.0109       4
                                                 3.0413       5
                                                 2.9154       6
                                                 2.915        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   0   0   1  7.569  15.138   0.074  112.32    2        0.1        0.0
    2   0   1   0 10.588  21.177   0.103   56.33    2       32.6      373.6
    3   1   0   0 10.672  21.344   0.104   55.41    2       31.6      343.6
    4   0  -1   1 10.814  21.629   0.105   53.91    2       37.6      475.4
    5  -1   0   1 10.877  21.754   0.105   53.26    2       33.6      374.4
    6  -1   1   0 13.913  27.826   0.134   31.76    2       29.4      171.1
    7  -1  -1   1 14.62   29.239   0.141   28.57    2        4.3        3.3
    8   0   1   1 15.004  30.008   0.145   27.03    2       69.8      821.1
    9   1   0   1 15.079  30.158   0.145   26.74    2       68.5      782.1
   10   0   0   2 15.274  30.548   0.147   26.02    2        7.2        8.3
   11   0  -1   2 15.492  30.984   0.149   25.24    2       33.1      172.0
   12  -1   0   2 15.523  31.046   0.15    25.13    2       31.5      155.4
   13  -1   1   1 15.899  31.797   0.153   23.87    2       36.0      192.1
   14   1  -1   1 15.926  31.851   0.153   23.78    2       33.5      165.9
   15   1   1   0 16.25   32.499   0.156   22.76    2        3.6        1.8
   16  -1  -1   2 16.828  33.656   0.162   21.1     2       77.1      782.0
   17   0  -2   1 20.32   40.639   0.194   13.94    2       37.9      124.5
   18  -2   0   1 20.484  40.967   0.196   13.69    2       35.9      110.0
   19  -1   1   2 20.874  41.749   0.199   13.12    2       70.0      400.9
   20   1  -1   2 20.917  41.834   0.2     13.06    2       71.0      410.2
   21   1   1   1 20.929  41.857   0.2     13.05    2        8.2        5.5
   22   0   1   2 21.555  43.111   0.205   12.21    2        8.6        5.6
   23   0   2   0 21.562  43.123   0.205   12.2     2       27.9       59.0
   24   1   0   2 21.621  43.241   0.206   12.13    2        1.8        0.2
   25   2   0   0 21.739  43.477   0.207   11.98    2       22.7       38.6
   26  -1  -1   3 21.858  43.716   0.208   11.83    2        0.6        0.0
   27   0  -2   2 22.04   44.08    0.21    11.62    2       17.3       21.6
   28   0  -1   3 22.152  44.304   0.211   11.48    2       19.8       28.2
   29  -1   0   3 22.165  44.33    0.211   11.47    2       29.3       61.4
   30  -2   0   2 22.173  44.346   0.211   11.46    2       13.6       13.2
   31  -1   2   0 22.695  45.391   0.216   10.87    2       11.4        8.8
   32   1  -2   1 22.821  45.642   0.217   10.74    2       40.7      110.7
   33  -2   1   0 22.823  45.646   0.217   10.74    2        4.4        1.3
   34  -2   1   1 22.918  45.836   0.218   10.63    2       37.3       92.2
   35   0   0   3 23.276  46.551   0.221   10.27    2        2.1        0.3
   36  -1  -2   1 23.526  47.052   0.223   10.02    2       52.5      172.0
   37  -2  -1   1 23.64   47.281   0.224    9.91    2       57.3      202.8
   38  -1  -2   2 23.853  47.705   0.226    9.71    2       10.7        6.9
   39  -2  -1   2 23.956  47.912   0.227    9.62    2        7.3        3.2
   40  -1   2   1 25.253  50.506   0.238    8.53    2       33.5       59.5
   41   2  -1   1 25.398  50.797   0.24     8.42    2       36.3       69.0
   42   0   2   1 25.418  50.836   0.24     8.41    2       39.5       81.5
   43   2   0   1 25.592  51.185   0.241    8.28    2       41.6       89.4
   44   1  -2   2 25.599  51.199   0.242    8.27    2       25.5       33.4
   45  -2   1   2 25.661  51.323   0.242    8.23    2       22.3       25.5
   46   1   2   0 25.83   51.66    0.244    8.1     2        1.8        0.2
   47   2   1   0 25.946  51.892   0.245    8.02    2        5.9        1.7
   48   0  -2   3 26.259  52.518   0.247    7.81    2        6.9        2.3
   49  -2   0   3 26.358  52.716   0.248    7.74    2       13.1        8.3
   50  -1  -2   3 26.738  53.476   0.251    7.49    2       51.7      124.9
   51  -2  -1   3 26.825  53.649   0.252    7.44    2       48.7      109.7
   52   1   1   2 27.386  54.773   0.257    7.09    2       47.2       98.5
   53  -1   1   3 27.526  55.053   0.258    7.01    2       14.7        9.4
   54   1  -1   3 27.578  55.157   0.259    6.98    2       15.4       10.3
   55  -1  -1   4 28.53   57.06    0.267    6.46    2        5.3        1.2
   56  -2   2   0 28.744  57.488   0.269    6.36    2       36.5       52.9
   57   0   1   3 29.175  58.351   0.273    6.15    2       44.4       75.4
   58   1   0   3 29.236  58.472   0.273    6.12    2       44.6       75.8
   59   0  -1   4 29.849  59.697   0.278    5.84    2       15.5        8.7
   60  -1   0   4 29.851  59.702   0.278    5.84    2       11.2        4.6
   61  -2   2   1 29.891  59.783   0.279    5.82    2        3.0        0.3
   62   2  -2   1 29.924  59.849   0.279    5.81    2        1.6        0.1
   63  -1   2   2 29.989  59.978   0.279    5.78    2        8.1        2.4
   64   2  -1   2 30.143  60.287   0.281    5.71    2        0.3        0.0
   65  -2  -2   2 30.318  60.637   0.282    5.64    2       36.3       46.2
   66   1   2   1 30.333  60.665   0.282    5.63    2       20.8       15.2
   67   2   1   1 30.445  60.89    0.283    5.59    2       17.7       10.9
   68   1  -2   3 30.504  61.008   0.284    5.56    2       27.3       25.8
   69  -2   1   3 30.535  61.069   0.284    5.55    2       23.7       19.3
   70  -2  -2   1 31.091  62.182   0.289    5.33    2        5.4        1.0
   71   0   2   2 31.184  62.367   0.289    5.3     2       35.9       42.6
   72   2   0   2 31.352  62.705   0.291    5.24    2       40.6       53.6
   73   0  -3   1 31.532  63.063   0.292    5.17    2       20.2       13.2
   74  -1  -2   4 31.693  63.386   0.294    5.11    2        9.3        2.8
   75  -2  -1   4 31.763  63.526   0.294    5.09    2       10.3        3.4
   76   0   0   4 31.794  63.589   0.295    5.08    2       40.1       50.8
   77  -2  -2   3 31.8    63.6     0.295    5.07    2        1.6        0.1
   78   0  -3   2 31.809  63.617   0.295    5.07    2        0.9        0.0
   79  -3   0   1 31.813  63.627   0.295    5.07    2       21.2       14.3
   80  -3   0   2 32.065  64.13    0.297    4.98    2        2.2        0.1
   81   0  -2   4 32.29   64.579   0.299    4.91    2       64.3      126.5
   82  -2   0   4 32.361  64.722   0.299    4.89    2       67.6      139.1
   83   1  -3   1 32.778  65.556   0.303    4.75    2       17.1        8.6
   84  -3   1   1 33.013  66.026   0.305    4.68    2       11.5        3.9
   85  -2   2   2 33.221  66.442   0.306    4.62    2       49.4       70.3
   86   2  -2   2 33.283  66.566   0.307    4.6     2       46.9       63.1
   87   0   3   0 33.453  66.906   0.308    4.55    2       21.4       13.0
   88  -1   3   0 33.675  67.349   0.31     4.49    2       57.3       91.6
   89   3   0   0 33.749  67.498   0.311    4.47    2       19.0       10.1
   90  -1  -3   2 33.881  67.762   0.312    4.43    2       41.9       48.4
   91  -3   1   0 33.937  67.874   0.312    4.42    2       51.3       72.4
   92   2   2   0 34.032  68.063   0.313    4.39    2       70.0      134.1
   93   1  -3   2 34.046  68.093   0.313    4.39    2       19.5       10.4
   94  -3  -1   2 34.112  68.224   0.313    4.37    2       37.7       38.7
   95  -3   1   2 34.246  68.493   0.315    4.33    2       21.0       11.9
   96   0  -3   3 34.255  68.51    0.315    4.33    2       53.4       76.9
   97  -3   0   3 34.479  68.959   0.316    4.27    2       54.7       79.5
   98  -1  -3   1 34.603  69.205   0.317    4.24    2       23.9       15.1
   99  -3  -1   1 34.847  69.693   0.319    4.18    2       26.4       18.2
  100   1   1   3 35.079  70.158   0.321    4.13    2        2.6        0.2
  101  -1  -3   3 35.29   70.58    0.323    4.08    2       14.3        5.2
  102  -1   1   4 35.36   70.72    0.323    4.06    2       24.5       15.2
  103  -2  -2   4 35.38   70.761   0.324    4.06    2       40.4       41.2
  104   1  -1   4 35.421  70.841   0.324    4.05    2       24.3       14.9
  105  -3  -1   3 35.502  71.004   0.325    4.03    2       22.0       12.1
  106  -1  -1   5 36.41   72.821   0.332    3.83    2        2.0        0.1
  107  -1   2   3 36.413  72.827   0.332    3.83    2       53.1       67.4
  108   1   2   2 36.568  73.136   0.333    3.8     2        7.2        1.2
  109   2  -1   3 36.576  73.151   0.333    3.8     2       59.7       84.4
  110  -1   3   1 36.66   73.32    0.334    3.78    2       16.5        6.4
  111   2   1   2 36.678  73.356   0.334    3.78    2        8.2        1.6
  112   3  -1   1 36.943  73.886   0.336    3.73    2       14.6        5.0
  113   1  -2   4 37.068  74.135   0.337    3.71    2       18.1        7.6
  114  -2   1   4 37.073  74.147   0.337    3.71    2        8.6        1.7
  115   1  -3   3 37.376  74.752   0.339    3.65    2       22.4       11.4
  116   1   3   0 37.4    74.8     0.34     3.65    2       25.4       14.7
  117   0   3   1 37.403  74.806   0.34     3.65    2       40.8       37.8
  118  -3   1   3 37.539  75.078   0.341    3.62    2       20.1        9.1
  119   3   1   0 37.651  75.302   0.341    3.6     2       39.4       34.9
  120   3   0   1 37.708  75.416   0.342    3.59    2       41.5       38.6
  121   0   1   4 37.761  75.522   0.342    3.58    2        8.9        1.8
  122   1   0   4 37.822  75.644   0.343    3.57    2        3.2        0.2
  123  -2   3   0 38.033  76.066   0.344    3.54    2        4.7        0.5
  124   2  -3   1 38.132  76.265   0.345    3.52    2       32.2       22.7
  125  -3   2   0 38.189  76.378   0.346    3.51    2        8.3        1.5
  126  -3   2   1 38.252  76.504   0.346    3.5     2       35.3       27.2
  127  -1  -2   5 38.31   76.621   0.347    3.49    2       34.3       25.7
  128  -2  -1   5 38.367  76.735   0.347    3.48    2       44.5       43.0
  129  -2   2   3 38.449  76.898   0.348    3.47    2       29.9       19.4
  130   0   2   3 38.449  76.899   0.348    3.47    2       11.8        3.0
  131  -1   0   5 38.52   77.04    0.348    3.46    2       22.5       10.9
  132   0  -1   5 38.525  77.05    0.348    3.46    2       28.3       17.3
  133   2  -2   3 38.537  77.074   0.348    3.46    2       24.3       12.7
  134   2   0   3 38.618  77.236   0.349    3.45    2       19.9        8.5
  135   0  -3   4 38.678  77.356   0.349    3.44    2       10.9        2.6
  136  -1  -3   4 38.73   77.46    0.35     3.43    2       28.3       17.1
  137  -3   0   4 38.87   77.74    0.351    3.41    2        6.5        0.9
  138   2   2   1 38.906  77.813   0.351    3.4     2        5.6        0.7
  139  -3  -1   4 38.92   77.84    0.351    3.4     2       28.7       17.5
  140   0  -2   5 39.797  79.595   0.358    3.28    2       14.7        4.4
  141  -2   0   5 39.848  79.697   0.358    3.27    2       19.1        7.4
  142  -2  -3   2 39.95   79.9     0.359    3.26    2        5.2        0.5
  143  -2   3   1 39.967  79.934   0.359    3.26    2       40.2       32.8
  144  -3  -2   2 40.089  80.179   0.36     3.24    2        7.1        1.0
  145   3  -2   1 40.157  80.314   0.36     3.24    2       37.2       27.8
  146   2  -3   2 40.261  80.522   0.361    3.22    2        6.9        1.0
  147  -3   2   2 40.343  80.686   0.362    3.21    2        6.0        0.7
  148  -2  -3   3 40.354  80.708   0.362    3.21    2       25.5       13.0
  149  -3  -2   3 40.486  80.972   0.363    3.2     2       27.7       15.2
  150  -2  -2   5 40.831  81.663   0.365    3.16    2        2.7        0.1
  151   0   0   5 41.192  82.385   0.368    3.12    2        4.7        0.4
  152  -2  -3   1 41.558  83.116   0.371    3.08    2       27.3       14.3
  153  -1   3   2 41.567  83.135   0.371    3.08    2       11.0        2.3
  154  -3  -2   1 41.703  83.407   0.372    3.07    2       25.9       12.8
  155   3  -1   2 41.869  83.738   0.373    3.05    2        7.7        1.1
  156   1   3   1 42.132  84.263   0.375    3.03    2       22.8        9.8
  157   3   1   1 42.39   84.779   0.377    3.0     2       19.8        7.4
  158   1  -3   4 42.605  85.21    0.378    2.99    2       36.6       24.9
  159  -3   1   4 42.734  85.469   0.379    2.97    2       37.6       26.3
  160  -2  -3   4 42.758  85.516   0.38     2.97    2        1.7        0.1
  161  -3  -2   4 42.882  85.763   0.38     2.96    2        3.2        0.2
  162   0   3   2 43.208  86.415   0.383    2.94    2        1.7        0.1
  163   3   0   2 43.524  87.048   0.385    2.92    2        0.5        0.0
  164  -2   3   2 43.872  87.744   0.387    2.89    2       16.6        5.0
  165   0  -4   2 43.988  87.977   0.388    2.89    2       46.1       38.2
  166   1   1   4 44.064  88.129   0.389    2.88    2       20.4        7.5
  167  -1  -3   5 44.073  88.145   0.389    2.88    2       22.3        8.9
  168   3  -2   2 44.095  88.19    0.389    2.88    2       12.7        2.9
  169  -3  -1   5 44.244  88.489   0.39     2.87    2       21.6        8.3
  170   2  -3   3 44.356  88.711   0.391    2.86    2       29.3       15.3
  171  -3   2   3 44.401  88.801   0.391    2.86    2       27.3       13.3
  172   1   2   3 44.401  88.802   0.391    2.86    2       28.3       14.2
  173  -1   2   4 44.404  88.808   0.391    2.86    2        3.4        0.2
  174  -4   0   2 44.417  88.834   0.391    2.86    2       54.7       53.3
  175  -1   1   5 44.481  88.961   0.392    2.86    2       19.2        6.5
  176   2   1   3 44.514  89.027   0.392    2.85    2       21.9        8.6
  177   1  -1   5 44.552  89.103   0.392    2.85    2       23.1        9.4
  178   2  -1   4 44.581  89.161   0.392    2.85    2        2.0        0.1
  179   0  -4   1 44.653  89.305   0.393    2.85    2       16.4        4.8
  180   0  -3   5 44.941  89.881   0.395    2.83    2       24.8       10.9


  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   0   1   0  10.588  21.177  4.86779      373.6     45.5     45.8     5.6
    2   1   0   0  10.672  21.344  4.83005      343.6     41.9     42.1     5.6
    3   0  -1   1  10.814  21.629  4.76724      475.4     57.9     58.3     5.6
    4  -1   0   1  10.877  21.754  4.74003      374.4     45.6     45.9     5.6
    5  -1   1   0  13.913  27.826  3.71998      171.1     20.8     20.9     5.6
    6   0   1   1  15.004  30.008  3.45497      821.1    100.0    100.0     5.6
    7   1   0   1  15.079  30.158  3.43824      782.1     95.3     95.2     5.6
    8   0   0   2  15.274  30.548  3.39536        8.3      1.0      1.0     5.6
    9   0  -1   2  15.492  30.984  3.34879      172.0     20.9     20.9     5.6
   10  -1   0   2  15.523  31.046  3.34221      155.4     18.9     18.9     5.6
   11  -1   1   1  15.899  31.797  3.26523      358.0     43.6     43.5     5.6
   12  -1  -1   2  16.828  33.656  3.08967      782.0     95.2     94.9     5.7
   13   0  -2   1  20.32   40.639  2.5758       124.5     15.2     15.0     5.7
   14  -2   0   1  20.484  40.967  2.55605      110.0     13.4     13.3     5.7
   15  -1   1   2  20.874  41.749  2.51026      400.9     48.8     48.3     5.7
   16   1  -1   2  20.917  41.834  2.50536      415.6     50.6     50.1     5.7
   17   0   2   0  21.562  43.123  2.43389       64.6      7.9      7.8     5.7
   18   2   0   0  21.739  43.477  2.41503       38.6      4.7      4.6     5.7
   19   0  -2   2  22.04   44.08   2.38362       21.6      2.6      2.6     5.7
   20  -1   0   3  22.165  44.33   2.37084      102.7     12.5     12.3     5.7
   21  -1   2   0  22.695  45.391  2.31828        8.8      1.1      1.1     5.7
   22   1  -2   1  22.821  45.642  2.3062       111.9     13.6     13.4     5.7
   23  -2   1   1  22.918  45.836  2.29693       92.2     11.2     11.1     5.7
   24  -1  -2   1  23.526  47.052  2.24083      172.0     20.9     20.6     5.7
   25  -2  -1   1  23.64   47.281  2.2306       202.8     24.7     24.3     5.7
   26  -1   2   1  25.253  50.506  2.09665       59.5      7.3      7.1     5.8
   27   0   2   1  25.418  50.836  2.08393      150.6     18.3     18.0     5.8
   28   2   0   1  25.592  51.185  2.07067      122.8     15.0     14.6     5.8
   29  -2   1   2  25.661  51.323  2.06548       25.5      3.1      3.0     5.8
   30  -2   0   3  26.358  52.716  2.01466        8.3      1.0      1.0     5.8
   31  -1  -2   3  26.738  53.476  1.98808      124.9     15.2     14.8     5.8
   32  -2  -1   3  26.825  53.649  1.98214      109.7     13.4     13.0     5.8
   33   1   1   2  27.386  54.773  1.94452       98.5     12.0     11.7     5.8
   34  -1   1   3  27.526  55.053  1.93541        9.4      1.2      1.1     5.8
   35   1  -1   3  27.578  55.157  1.93204       10.3      1.3      1.2     5.8
   36  -2   2   0  28.744  57.488  1.85999       52.9      6.4      6.2     5.8
   37   0   1   3  29.175  58.351  1.83485       75.4      9.2      8.9     5.8
   38   1   0   3  29.236  58.472  1.83137       75.8      9.2      8.9     5.8
   39   0  -1   4  29.849  59.697  1.79714       13.3      1.6      1.6     5.8
   40  -2  -2   2  30.318  60.637  1.7719        61.4      7.5      7.2     5.8
   41   2   1   1  30.445  60.89   1.76523       10.9      1.3      1.3     5.8
   42   1  -2   3  30.504  61.008  1.76215       25.8      3.1      3.0     5.8
   43  -2   1   3  30.535  61.069  1.76055       19.3      2.4      2.3     5.8
   44   0   2   2  31.184  62.367  1.72749       42.6      5.2      5.0     5.8
   45   2   0   2  31.352  62.705  1.71912       53.6      6.5      6.3     5.8
   46   0  -3   1  31.532  63.063  1.71034       13.2      1.6      1.5     5.9
   47   0   0   4  31.794  63.589  1.69768       65.2      7.9      7.6     5.9
   48   0  -2   4  32.29   64.579  1.67439      126.5     15.4     14.8     5.9
   49  -2   0   4  32.361  64.722  1.67111      139.1     16.9     16.3     5.9
   50   1  -3   1  32.778  65.556  1.65217        8.6      1.1      1.0     5.9
   51  -2   2   2  33.221  66.442  1.63262       70.3      8.6      8.2     5.9
   52   2  -2   2  33.283  66.566  1.62992       63.1      7.7      7.4     5.9
   53   0   3   0  33.453  66.906  1.6226        13.0      1.6      1.5     5.9
   54  -1   3   0  33.675  67.349  1.61316       91.6     11.2     10.7     5.9
   55   3   0   0  33.749  67.498  1.61002       10.1      1.2      1.2     5.9
   56  -1  -3   2  33.881  67.762  1.6045        48.4      5.9      5.6     5.9
   57  -3   1   0  33.937  67.874  1.60216       72.4      8.8      8.4     5.9
   58   2   2   0  34.032  68.063  1.59825      144.4     17.6     16.8     5.9
   59  -3  -1   2  34.112  68.224  1.59493       38.7      4.7      4.5     5.9
   60   0  -3   3  34.255  68.51   1.58908       88.8     10.8     10.3     5.9
   61  -3   0   3  34.479  68.959  1.58001       79.5      9.7      9.2     5.9
   62  -1  -3   1  34.603  69.205  1.57509       15.1      1.8      1.8     5.9
   63  -3  -1   1  34.847  69.693  1.56543       18.2      2.2      2.1     5.9
   64  -2  -2   4  35.38   70.761  1.54483       56.4      6.9      6.5     5.9
   65   1  -1   4  35.421  70.841  1.54331       14.9      1.8      1.7     5.9
   66  -3  -1   3  35.502  71.004  1.54024       12.1      1.5      1.4     5.9
   67  -1   2   3  36.413  72.827  1.50682       67.4      8.2      7.8     6.0
   68   2  -1   3  36.576  73.151  1.50107       85.6     10.4      9.9     6.0
   69   1  -2   4  37.068  74.135  1.48395        9.2      1.1      1.1     6.0
   70   0   3   1  37.403  74.806  1.47255       63.9      7.8      7.3     6.0
   71  -3   1   3  37.539  75.078  1.46801        9.1      1.1      1.0     6.0
   72   3   1   0  37.651  75.302  1.46428       34.9      4.2      4.0     6.0
   73   3   0   1  37.708  75.416  1.4624        38.6      4.7      4.4     6.0
   74   2  -3   1  38.132  76.265  1.44856       22.7      2.8      2.6     6.0
   75  -3   2   1  38.252  76.504  1.44473       27.2      3.3      3.1     6.0
   76  -1  -2   5  38.31   76.621  1.44286       25.7      3.1      2.9     6.0
   77  -2  -1   5  38.367  76.735  1.44105       43.0      5.2      4.9     6.0
   78  -2   2   3  38.449  76.898  1.43845       22.4      2.7      2.6     6.0
   79   2  -2   3  38.537  77.074  1.43569       40.9      5.0      4.7     6.0
   80   2   0   3  38.618  77.236  1.43315        8.5      1.0      1.0     6.0
   81  -1  -3   4  38.73   77.46   1.42965       17.1      2.1      2.0     6.0
   82  -3  -1   4  38.92   77.84   1.42377       17.5      2.1      2.0     6.0
   83  -2   3   1  39.967  79.934  1.39249       32.8      4.0      3.7     6.0
   84   3  -2   1  40.157  80.314  1.38701       27.8      3.4      3.2     6.0
   85  -2  -3   3  40.354  80.708  1.38139       13.0      1.6      1.5     6.1
   86  -3  -2   3  40.486  80.972  1.37766       15.2      1.9      1.7     6.1
   87  -2  -3   1  41.558  83.116  1.34835       16.6      2.0      1.9     6.1
   88  -3  -2   1  41.703  83.407  1.3445        12.8      1.6      1.4     6.1
   89   1   3   1  42.132  84.263  1.33335        9.8      1.2      1.1     6.1
   90   1  -3   4  42.605  85.21   1.32132       24.9      3.0      2.8     6.1
   91  -3   1   4  42.734  85.469  1.31809       26.3      3.2      2.9     6.1
   92   0  -4   2  43.988  87.977  1.2879        38.2      4.7      4.3     6.2
   93  -1  -3   5  44.073  88.145  1.28594       19.3      2.3      2.1     6.2
   94  -3  -1   5  44.244  88.489  1.28198        8.3      1.0      0.9     6.2
   95   2  -3   3  44.356  88.711  1.27943       15.3      1.9      1.7     6.2
   96  -4   0   2  44.417  88.834  1.27803       81.0      9.9      9.0     6.2
   97   2   1   3  44.514  89.027  1.27583        8.6      1.0      0.9     6.2
   98   1  -1   5  44.552  89.103  1.27497        9.5      1.2      1.1     6.2
   99   0  -3   5  44.941  89.881  1.26627       10.9      1.3      1.2     6.2

Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)