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       ***
                  ***********************
PAUFLERITE

1

VO[SO(4)]


Orthorhombic  P nma  Z = 4

Pnma

14 .4 .11

Ref.Str.:

         Krivovichev S.V., Vergasova L.P., Britvin S.N., Filatov S.K.

         Kahlenberg V., Ananiev V.V. (2007) * Canad. Mineral., 45, 921-927

         R: from Great Fissure Tolbachik eruption, Kamchatka Peninsula, Russia.

         N.A.D.

                   Initial data from BDM-file 

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

             a =   7.389    alpha =   90.0 
             b =   6.274    beta  =   90.0 
             c =   7.0788   gamma =   90.0 

    Unit cell volume (cub. angs.) =   328.16

    Molar volume ( cub.cm/mol.) =    49.42

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

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

   1 0.3347  0.25    0.2671   0.0    V     = 1.00
   2 0.377   0.75    0.3681   0.0    S     = 1.00
   3 0.3752  0.5627  0.2434   0.0    O     = 1.00
   4 0.1264  0.25    0.3324   0.0    O     = 1.00
   5 0.5448  0.75    0.4807   0.0    O     = 1.00
   6 0.2157  0.75    0.4901   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.3347     0.25       0.2671
     2       2     0.377      0.75       0.3681
     3       3     0.3752     0.5627     0.2434
     4       4     0.1264     0.25       0.3324
     5       5     0.5448     0.75       0.4807
     6       6     0.2157     0.75       0.4901
     7       1     0.1653     0.75       0.7671
     8       2     0.123      0.25       0.8681
     9       3     0.1248     0.4373     0.7434
    10       4     0.3736     0.75       0.8324
    11       5     0.9552     0.25       0.9807
    12       6     0.2843     0.25       0.9901
    13       3     0.1248     0.0627     0.7434
    14       3     0.3752     0.9373     0.2434
    15       1     0.8347     0.25       0.2329
    16       2     0.877      0.75       0.1319
    17       3     0.8752     0.5627     0.2566
    18       4     0.6264     0.25       0.1676
    19       5     0.0448     0.75       0.0193
    20       6     0.7157     0.75       0.0099
    21       1     0.6653     0.75       0.7329
    22       2     0.623      0.25       0.6319
    23       3     0.6248     0.4373     0.7566
    24       4     0.8736     0.75       0.6676
    25       5     0.4552     0.25       0.5193
    26       6     0.7843     0.25       0.5099
    27       3     0.6248     0.0627     0.7566
    28       3     0.8752     0.9373     0.2566


X-ray density (g/cm cub.)   =      3.3 

MU (1/cm) =     316.573    Mass attenuation coefficient (cm**2/g) =     95.989

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

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

    1    V                   2.496        6
                                                 1.9916       3
                                                 1.6073       4
                                                 1.9959       6
                                                 1.9916       3
                                                 2.2673       4
                                                 1.9949       5
    2    S                   1.98         4
                                                 1.4698       3
                                                 1.4742       5
                                                 1.4716       6
                                                 1.4698       3
    3    O                   3.264       10
                                                 2.7614       4
                                                 2.4027       5
                                                 2.4124       6
                                                 3.1378       4
                                                 2.7414       6
                                                 2.3502       3
                                                 2.7536       4
                                                 3.1397       5
                                                 3.2316       6
                                                 2.8307       5
    4    O                   3.264       10
                                                 2.7614       3
                                                 3.1378       3
                                                 2.7926       5
                                                 2.6893       6
                                                 3.1378       3
                                                 2.7614       3
                                                 2.7536       3
                                                 2.7664       5
                                                 2.8228       6
                                                 2.7536       3
    5    O                   3.264       11
                                                 2.4027       3
                                                 2.4326       6
                                                 2.7926       4
                                                 2.4027       3
                                                 3.1397       3
                                                 2.8307       3
                                                 2.7664       4
                                                 3.2177       5
                                                 3.2177       5
                                                 2.8307       3
                                                 3.1397       3
    6    O                   3.264        9
                                                 2.4124       3
                                                 2.4326       5
                                                 2.7414       3
                                                 2.6893       4
                                                 2.7414       3
                                                 2.4124       3
                                                 3.2316       3
                                                 2.8228       4
                                                 3.2316       3

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

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

    1   1   0   1  8.667  17.334   0.098   85.14    4       41.8      552.9
    2   0   1   1  9.442  18.885   0.106   71.39    4       24.2      154.7
    3   1   1   1 11.208  22.416   0.126   50.04    8       28.5      302.7
    4   2   0   0 12.034  24.068   0.135   43.13    2       33.2       88.2
    5   0   0   2 12.57   25.14    0.141   39.36    2       84.0      515.9
    6   2   0   1 13.602  27.205   0.153   33.32    4      122.0     1841.5
    7   1   0   2 13.964  27.928   0.157   31.51    4       61.6      443.5
    8   2   1   0 14.002  28.004   0.157   31.33    4       14.4       24.0
    9   0   2   0 14.214  28.428   0.159   30.34    2      156.4     1377.5
   10   2   1   1 15.385  30.769   0.172   25.62    8       33.6      214.3
   11   1   1   2 15.709  31.417   0.176   24.49    8       46.2      388.3
   12   1   2   1 16.744  33.488   0.187   21.33    8       36.6      211.8
   13   2   0   2 17.541  35.082   0.196   19.28    4       28.0       56.2
   14   2   2   0 18.791  37.583   0.209   16.57    4       30.9       58.7
   15   2   1   2 18.992  37.983   0.211   16.19    8        0.7        0.1
   16   0   2   2 19.154  38.308   0.213   15.89    4        2.0        0.2
   17   3   0   1 19.337  38.675   0.215   15.56    4        9.4        5.1
   18   2   2   1 19.877  39.754   0.221   14.63    8       35.1      134.1
   19   1   0   3 20.041  40.081   0.222   14.37    4        1.4        0.1
   20   1   2   2 20.137  40.275   0.223   14.22    8       57.3      347.0
   21   0   1   3 20.412  40.824   0.226   13.79    4       79.9      327.1
   22   3   1   1 20.681  41.361   0.229   13.4     8       18.4       33.7
   23   1   1   3 21.347  42.694   0.236   12.48    8       23.1       49.4
   24   3   0   2 22.396  44.793   0.247   11.2     4       34.3       49.0
   25   0   3   1 22.585  45.171   0.249   10.99    4       78.0      248.1
   26   2   0   3 22.789  45.579   0.251   10.77    4       67.3      181.1
   27   2   2   2 22.877  45.753   0.252   10.68    8       26.6       55.9
   28   1   3   1 23.45   46.901   0.258   10.1     8       21.2       33.9
   29   3   1   2 23.597  47.194   0.26     9.95    8       21.4       33.8
   30   2   1   3 23.975  47.95    0.264    9.6     8       23.7       40.1
   31   3   2   1 24.346  48.691   0.268    9.27    8        4.5        1.4
   32   4   0   0 24.645  49.289   0.271    9.02    2      104.8      184.1
   33   1   2   3 24.934  49.868   0.274    8.78    8        8.7        5.0
   34   2   3   0 25.039  50.078   0.275    8.7     4       43.2       60.3
   35   4   0   1 25.528  51.056   0.28     8.32    4       46.8       67.9
   36   4   1   0 25.765  51.531   0.282    8.15    4       46.8       66.4
   37   0   0   4 25.802  51.604   0.283    8.12    2       71.9       78.1
   38   2   3   1 25.913  51.825   0.284    8.05    8       28.9       49.9
   39   1   3   2 26.125  52.25    0.286    7.9     8       37.2       81.1
   40   1   0   4 26.588  53.176   0.291    7.59    4       29.5       24.5
   41   4   1   1 26.622  53.244   0.291    7.57    8        4.7        1.2
   42   3   0   3 26.877  53.754   0.293    7.4     4       43.4       51.7
   43   3   2   2 26.954  53.909   0.294    7.35    8       34.7       65.7
   44   2   2   3 27.298  54.596   0.298    7.15    8        3.7        0.7
   45   1   1   4 27.652  55.304   0.301    6.94    8        4.8        1.2
   46   3   1   3 27.934  55.868   0.304    6.78    8       33.1       55.2
   47   4   0   2 28.058  56.116   0.305    6.71    4       89.6      200.1
   48   2   3   2 28.419  56.837   0.309    6.52    8       49.6      119.4
   49   2   0   4 28.857  57.713   0.313    6.3     4       26.5       16.5
   50   4   2   0 28.941  57.883   0.314    6.26    4       41.6       40.2
   51   4   1   2 29.086  58.172   0.316    6.19    8       46.4       98.8
   52   0   4   0 29.412  58.825   0.319    6.04    2      136.5      209.0
   53   0   3   3 29.483  58.966   0.319    6.0     4      110.1      270.3
   54   3   3   1 29.689  59.377   0.321    5.91    8       10.4        4.7
   55   4   2   1 29.735  59.471   0.322    5.89    8       44.1       85.0
   56   2   1   4 29.867  59.734   0.323    5.83    8       87.1      328.3
   57   0   2   4 29.983  59.966   0.324    5.78    4       12.2        3.2
   58   1   3   3 30.204  60.408   0.327    5.69    8       13.5        7.7
   59   1   2   4 30.697  61.395   0.331    5.49    8       33.3       45.1
   60   1   4   1 30.91   61.82    0.333    5.4     8       26.0       27.1
   61   3   2   3 30.961  61.922   0.334    5.38    8       44.8       80.3
   62   4   0   3 31.976  63.953   0.344    5.01    4       39.5       29.1
   63   3   3   2 32.001  64.002   0.344    5.01    8       20.1       15.0
   64   4   2   2 32.046  64.092   0.344    4.99    8       32.0       37.9
   65   5   0   1 32.173  64.345   0.346    4.95    4       19.9        7.3
   66   2   4   0 32.244  64.487   0.346    4.92    4       25.0       11.4
   67   2   3   3 32.31   64.621   0.347    4.9     8       20.9       16.0
   68   3   0   4 32.409  64.819   0.348    4.87    4       18.0        5.9
   69   0   4   2 32.49   64.98    0.349    4.84    4       31.8       18.2
   70   2   2   4 32.785  65.571   0.351    4.75    8       24.9       21.9
   71   4   1   3 32.93   65.86    0.353    4.71    8       32.2       36.3
   72   2   4   1 32.991  65.981   0.353    4.69    8       55.8      108.5
   73   5   1   1 33.123  66.247   0.355    4.65    8       12.4        5.3
   74   1   4   2 33.174  66.347   0.355    4.63    8       42.7       62.6
   75   3   1   4 33.356  66.713   0.357    4.58    8        2.9        0.3
   76   1   0   5 33.64   67.28    0.36     4.5     4        1.4        0.0
   77   4   3   0 33.805  67.609   0.361    4.45    4       41.3       28.2
   78   0   1   5 33.901  67.801   0.362    4.43    4       37.7       23.4
   79   5   0   2 34.391  68.783   0.367    4.3     4       41.2       27.1
   80   4   3   1 34.535  69.069   0.368    4.26    8       38.5       46.8
   81   1   1   5 34.57   69.14    0.368    4.25    8       31.6       31.5
   82   2   4   2 35.184  70.367   0.374    4.1     8       22.0       14.7
   83   5   1   2 35.312  70.625   0.375    4.07    8       38.0       43.6
   84   1   3   4 35.425  70.85    0.376    4.05    8        0.4        0.0
   85   2   0   5 35.638  71.275   0.378    4.0     4       38.8       22.4
   86   3   3   3 35.671  71.341   0.379    3.99    8       31.6       29.6
   87   4   2   3 35.713  71.426   0.379    3.98    8       37.5       41.6
   88   5   2   1 35.899  71.798   0.381    3.94    8       20.1       11.9
   89   3   2   4 36.124  72.248   0.383    3.89    8       21.7       13.6
   90   3   4   1 36.32   72.641   0.384    3.85    8        0.2        0.0
   91   2   1   5 36.545  73.089   0.387    3.81    8       21.5       13.1
   92   4   3   2 36.685  73.37    0.388    3.78    8       40.6       46.4
   93   1   4   3 36.787  73.573   0.389    3.76    8        9.0        2.2
   94   4   0   4 37.068  74.137   0.391    3.71    4        3.9        0.2
   95   1   2   5 37.297  74.595   0.393    3.67    8        4.7        0.6
   96   2   3   4 37.381  74.761   0.394    3.65    8      109.4      324.7
   97   5   0   3 37.953  75.907   0.399    3.55    4        6.5        0.6
   98   4   1   4 37.962  75.925   0.399    3.55    8       33.7       30.0
   99   5   2   2 38.018  76.036   0.4      3.54    8       41.4       45.1
  100   3   4   2 38.43   76.861   0.403    3.47    8       27.9       20.2
  101   0   5   1 38.568  77.135   0.405    3.45    4        7.7        0.8
  102   2   4   3 38.716  77.433   0.406    3.43    8       21.1       11.4
  103   6   0   0 38.718  77.435   0.406    3.43    2       39.2        9.8
  104   5   1   3 38.841  77.681   0.407    3.41    8       10.9        3.0
  105   3   0   5 38.87   77.74    0.407    3.41    4       10.0        1.3
  106   1   5   1 39.205  78.409   0.41     3.36    8       14.6        5.3
  107   2   2   5 39.219  78.437   0.41     3.36    8        4.5        0.5
  108   6   0   1 39.411  78.822   0.412    3.33    4       41.7       21.5
  109   6   1   0 39.599  79.199   0.414    3.31    4       73.7       66.7
  110   3   1   5 39.751  79.502   0.415    3.29    8       35.0       30.0
  111   4   4   0 40.109  80.218   0.418    3.24    4       54.9       36.3
  112   4   3   3 40.17   80.341   0.419    3.23    8       60.5       88.0
  113   6   1   1 40.289  80.577   0.42     3.22    8       47.2       53.3
  114   5   3   1 40.349  80.699   0.42     3.21    8       12.4        3.7
  115   2   5   0 40.414  80.828   0.421    3.2     4       14.8        2.6
  116   3   3   4 40.566  81.132   0.422    3.19    8        0.3        0.0
  117   4   2   4 40.607  81.213   0.422    3.18    8       43.2       44.1
  118   0   0   6 40.76   81.52    0.424    3.16    2       18.9        2.1
  119   4   4   1 40.796  81.592   0.424    3.16    8       36.7       31.6
  120   0   4   4 41.012  82.024   0.426    3.14    4       24.4        7.0
  121   0   3   5 41.073  82.146   0.426    3.13    4       65.9       50.5
  122   2   5   1 41.1    82.2     0.427    3.13    8       22.7       11.9
  123   1   5   2 41.269  82.538   0.428    3.11    8       25.8       15.4
  124   1   0   6 41.388  82.777   0.429    3.1     4        0.3        0.0
  125   5   2   3 41.47   82.94    0.43     3.09    8        1.8        0.1
  126   6   0   2 41.473  82.945   0.43     3.09    4       47.3       25.6
  127   1   4   4 41.64   83.28    0.431    3.07    8       25.4       14.7
  128   1   3   5 41.701  83.402   0.432    3.07    8       24.6       13.8
  129   3   4   3 41.874  83.748   0.433    3.05    8       36.4       30.0
  130   6   2   0 42.218  84.436   0.436    3.02    4       37.5       15.8
  131   1   1   6 42.257  84.515   0.437    3.02    8       30.1       20.3
  132   6   1   2 42.341  84.683   0.437    3.01    8        6.6        1.0
  133   3   2   5 42.367  84.735   0.437    3.01    8        3.7        0.3
  134   5   3   2 42.401  84.803   0.438    3.0     8       36.2       29.2
  135   5   0   4 42.771  85.542   0.441    2.97    4       20.4        4.6
  136   4   4   2 42.844  85.689   0.441    2.97    8       42.2       39.2
  137   6   2   1 42.899  85.798   0.442    2.96    8        2.4        0.1
  138   2   5   2 43.146  86.292   0.444    2.94    8        1.7        0.1
  139   2   0   6 43.265  86.53    0.445    2.93    4       14.3        2.2
  140   4   0   5 43.274  86.548   0.445    2.93    4       35.8       14.0
  141   2   4   4 43.515  87.03    0.447    2.92    8       20.9        9.5
  142   2   3   5 43.575  87.151   0.447    2.91    8       19.1        7.9
  143   5   1   4 43.636  87.273   0.448    2.91    8       16.1        5.6
  144   0   5   3 44.049  88.097   0.451    2.88    4       45.6       22.3
  145   2   1   6 44.129  88.259   0.452    2.88    8       31.9       21.8
  146   4   1   5 44.139  88.277   0.452    2.88    8       33.1       23.4
  147   3   5   1 44.225  88.451   0.453    2.87    8        5.4        0.6
  148   0   2   6 44.23   88.46    0.453    2.87    4       17.2        3.2
  149   1   5   3 44.671  89.343   0.456    2.85    8       11.0        2.6
  150   1   2   6 44.853  89.705   0.458    2.84    8        5.6        0.7
  151   6   0   3 44.874  89.747   0.458    2.83    4        1.6        0.0
  152   6   2   2 44.936  89.872   0.458    2.83    8       45.2       42.9
  153   4   3   4 44.942  89.884   0.459    2.83    8       30.3       19.2


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (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   1   8.667  17.334  5.11161      552.9     30.0     30.2     5.6
    2   0   1   1   9.442  18.885  4.69526      154.7      8.4      8.5     5.6
    3   1   1   1  11.208  22.416  3.96287      302.7     16.4     16.5     5.6
    4   2   0   0  12.034  24.068  3.6945        88.2      4.8      4.8     5.6
    5   0   0   2  12.57   25.14   3.5394       515.9     28.0     28.1     5.6
    6   2   0   1  13.602  27.205  3.27526     1841.5    100.0    100.0     5.6
    7   1   0   2  13.964  27.928  3.19208      443.5     24.1     24.1     5.6
    8   2   1   0  14.002  28.004  3.18355       24.0      1.3      1.3     5.6
    9   0   2   0  14.214  28.428  3.137       1377.5     74.8     74.7     5.6
   10   2   1   1  15.385  30.769  2.90344      214.3     11.6     11.6     5.6
   11   1   1   2  15.709  31.417  2.84503      388.3     21.1     21.0     5.6
   12   1   2   1  16.744  33.488  2.67366      211.8     11.5     11.4     5.7
   13   2   0   2  17.541  35.082  2.55581       56.2      3.1      3.0     5.7
   14   2   2   0  18.791  37.583  2.39127       58.7      3.2      3.2     5.7
   15   2   2   1  19.877  39.754  2.2655       134.1      7.3      7.2     5.7
   16   1   2   2  20.137  40.275  2.23741      347.0     18.8     18.6     5.7
   17   0   1   3  20.412  40.824  2.20857      327.1     17.8     17.5     5.7
   18   3   1   1  20.681  41.361  2.18112       33.7      1.8      1.8     5.7
   19   1   1   3  21.347  42.694  2.11607       49.4      2.7      2.6     5.7
   20   3   0   2  22.396  44.793  2.02167       49.0      2.7      2.6     5.7
   21   0   3   1  22.585  45.171  2.00564      248.1     13.5     13.2     5.7
   22   2   0   3  22.789  45.579  1.98862      181.1      9.8      9.7     5.7
   23   2   2   2  22.877  45.753  1.98143       55.9      3.0      3.0     5.7
   24   1   3   1  23.45   46.901  1.9356        33.9      1.8      1.8     5.7
   25   3   1   2  23.597  47.194  1.92424       33.8      1.8      1.8     5.7
   26   2   1   3  23.975  47.95   1.89567       40.1      2.2      2.1     5.7
   27   4   0   0  24.645  49.289  1.84725      184.1     10.0      9.8     5.7
   28   2   3   0  25.039  50.078  1.81997       60.3      3.3      3.2     5.7
   29   4   0   1  25.528  51.056  1.78739       67.9      3.7      3.6     5.8
   30   4   1   0  25.765  51.531  1.77204       66.4      3.6      3.5     5.8
   31   0   0   4  25.802  51.604  1.7697        78.1      4.2      4.1     5.8
   32   2   3   1  25.913  51.825  1.76265       49.9      2.7      2.6     5.8
   33   1   3   2  26.125  52.25   1.74933       81.1      4.4      4.3     5.8
   34   1   0   4  26.588  53.176  1.72103       24.5      1.3      1.3     5.8
   35   3   0   3  26.877  53.754  1.70387       51.7      2.8      2.7     5.8
   36   3   2   2  26.954  53.909  1.69935       65.7      3.6      3.5     5.8
   37   3   1   3  27.934  55.868  1.64431       55.2      3.0      2.9     5.8
   38   4   0   2  28.058  56.116  1.63763      200.1     10.9     10.5     5.8
   39   2   3   2  28.419  56.837  1.61853      119.4      6.5      6.3     5.8
   40   4   2   0  28.941  57.883  1.59177       40.2      2.2      2.1     5.8
   41   4   1   2  29.086  58.172  1.58454       98.8      5.4      5.2     5.8
   42   0   4   0  29.412  58.825  1.5685       209.0     11.3     11.0     5.8
   43   0   3   3  29.483  58.966  1.56509      270.3     14.7     14.2     5.8
   44   4   2   1  29.735  59.471  1.553         85.0      4.6      4.5     5.8
   45   2   1   4  29.867  59.734  1.54678      328.3     17.8     17.2     5.8
   46   1   2   4  30.697  61.395  1.50887       45.1      2.5      2.4     5.8
   47   1   4   1  30.91   61.82   1.49949       27.1      1.5      1.4     5.8
   48   3   2   3  30.961  61.922  1.49727       80.3      4.4      4.2     5.8
   49   4   0   3  31.976  63.953  1.45454       44.1      2.4      2.3     5.9
   50   4   2   2  32.046  64.092  1.45172       37.9      2.1      2.0     5.9
   51   2   2   4  32.785  65.571  1.42251       21.9      1.2      1.1     5.9
   52   4   1   3  32.93   65.86   1.41696       36.3      2.0      1.9     5.9
   53   2   4   1  32.991  65.981  1.41465      108.5      5.9      5.6     5.9
   54   1   4   2  33.174  66.347  1.40773       62.6      3.4      3.2     5.9
   55   4   3   0  33.805  67.609  1.3845        28.2      1.5      1.5     5.9
   56   0   1   5  33.901  67.801  1.38104       23.4      1.3      1.2     5.9
   57   5   0   2  34.391  68.783  1.36371       27.1      1.5      1.4     5.9
   58   4   3   1  34.535  69.069  1.35875       46.8      2.5      2.4     5.9
   59   1   1   5  34.57   69.14   1.35753       31.5      1.7      1.6     5.9
   60   5   1   2  35.312  70.625  1.33259       43.6      2.4      2.2     5.9
   61   2   0   5  35.638  71.275  1.32202       22.4      1.2      1.2     5.9
   62   3   3   3  35.671  71.341  1.32096       29.6      1.6      1.5     5.9
   63   4   2   3  35.713  71.426  1.31959       41.6      2.3      2.1     5.9
   64   4   3   2  36.685  73.37   1.28936       46.4      2.5      2.4     6.0
   65   2   3   4  37.381  74.761  1.26877      324.7     17.6     16.6     6.0
   66   4   1   4  37.962  75.925  1.25219       30.0      1.6      1.5     6.0
   67   5   2   2  38.018  76.036  1.25064       45.1      2.4      2.3     6.0
   68   3   4   2  38.43   76.861  1.23926       20.2      1.1      1.0     6.0
   69   2   4   3  38.716  77.433  1.23153       21.2      1.1      1.1     6.0
   70   6   0   1  39.411  78.822  1.21328       21.5      1.2      1.1     6.0
   71   6   1   0  39.599  79.199  1.20844       66.7      3.6      3.4     6.0
   72   3   1   5  39.751  79.502  1.2046        30.0      1.6      1.5     6.0
   73   4   4   0  40.109  80.218  1.19563       36.3      2.0      1.8     6.0
   74   4   3   3  40.17   80.341  1.19412       88.0      4.8      4.4     6.0
   75   6   1   1  40.289  80.577  1.19121       53.3      2.9      2.7     6.1
   76   4   2   4  40.607  81.213  1.18347       44.1      2.4      2.2     6.1
   77   4   4   1  40.796  81.592  1.17893       31.6      1.7      1.6     6.1
   78   0   3   5  41.073  82.146  1.17238       62.4      3.4      3.1     6.1
   79   6   0   2  41.473  82.945  1.16311       25.6      1.4      1.3     6.1
   80   3   4   3  41.874  83.748  1.15399       30.0      1.6      1.5     6.1
   81   1   1   6  42.257  84.515  1.14546       20.3      1.1      1.0     6.1
   82   5   3   2  42.401  84.803  1.14231       29.2      1.6      1.5     6.1
   83   4   4   2  42.844  85.689  1.13275       39.2      2.1      2.0     6.1
   84   0   5   3  44.049  88.097  1.10789       22.3      1.2      1.1     6.2
   85   4   1   5  44.139  88.277  1.10609       45.2      2.5      2.2     6.2
   86   6   2   2  44.936  89.872  1.09056       62.2      3.4      3.1     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)