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       ***
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PHOSPHOELLENBERGERITE

1, DF

(Mg,[])(2)Mg(12)[PO(4),PO(3)OH](6)[PO(3)OH,CO(3)](2)(OH)(6)


Hexagonal  P 6(3)mc  Z = 1

P6(3)mc

20 .4 .20

Ref.Str.:

         Raade G., Remming C., Medenbach O. (1998)

         * Miner. and Petrol., 62, 89-101

         L: $Mg6.68 P3.32 As.3 C.38 O18.62 H6.92$

         R: Locality - the Tingelstadtjern deposit, Modum terrane, southern Norway.

         IMA1994-006.  N.A.D.

                   Initial data from BDM-file 

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

             a =  12.467    alpha =   90.0 
             b =  12.467    beta  =   90.0 
             c =   5.0437   gamma =  120.0 

    Unit cell volume (cub. angs.) =   678.9 

    Molar volume ( cub.cm/mol.) =   408.92

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

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

   1 0.4243  0.0782  0.21     0.0    Mg    = 1.00
   2 0.0     0.0     0.4533   0.0    Mg    = 0.62, Mg    = 0.0 
   3 0.0     0.0     0.3403   0.0    Mg    = 0.06, Mg    = 0.0 
   4 0.3033  0.1516  0.6911   0.0    P     = 0.8 , As    = 0.1 
   5 0.326   0.163   0.697    0.0    P     = 0.1 , P     = 0.0 
   6 0.6667  0.3333  0.9934   0.0    P     = 0.62, P     = 0.0 
   7 0.6667  0.3333  0.118    0.0    C     = 0.38, C     = 0.0 
   8 0.3787  0.1894  0.4215   0.0    O     = 1.00
   9 0.1635  0.0818  0.6493   0.0    O     = 0.9 , OH    = 0.1 
  10 0.3474  0.0738  0.8521   0.0    O     = 1.00
  11 0.7942  0.3971  0.0965   0.0    O     = 1.00
  12 0.6667  0.3333  0.683    0.0    OH    = 0.62, OH    = 0.0 
  13 0.9538  0.4769  0.5154   0.0    O     = 1.00
  14 0.903   0.451   0.603    0.0    H     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.4243     0.0782     0.21  
     2       2     0.0        0.0        0.4533
     3       3     0.0        0.0        0.3403
     4       4     0.3033     0.1516     0.6911
     5       5     0.326      0.163      0.697 
     6       6     0.6667     0.3333     0.9934
     7       7     0.6667     0.3333     0.118 
     8       8     0.3787     0.1894     0.4215
     9       9     0.1635     0.0818     0.6493
    10      10     0.3474     0.0738     0.8521
    11      11     0.7942     0.3971     0.0965
    12      12     0.6667     0.3333     0.683 
    13      13     0.9538     0.4769     0.5154
    14      14     0.903      0.451      0.603 
    15       1     0.9218     0.3461     0.21  
    16       1     0.6539     0.5757     0.21  
    17       4     0.8484     0.1517     0.6911
    18       4     0.8483     0.6967     0.6911
    19       5     0.837      0.163      0.697 
    20       5     0.837      0.674      0.697 
    21       8     0.8106     0.1893     0.4215
    22       8     0.8107     0.6213     0.4215
    23       9     0.9182     0.0817     0.6493
    24       9     0.9183     0.8365     0.6493
    25      10     0.9262     0.2736     0.8521
    26      10     0.7264     0.6526     0.8521
    27      11     0.6029     0.3971     0.0965
    28      11     0.6029     0.2058     0.0965
    29      13     0.5231     0.4769     0.5154
    30      13     0.5231     0.0462     0.5154
    31      14     0.549      0.452      0.603 
    32      14     0.548      0.097      0.603 
    33       1     0.5757     0.9218     0.71  
    34       2     0.0        0.0        0.9533
    35       3     0.0        0.0        0.8403
    36       4     0.6967     0.8484     0.1911
    37       5     0.674      0.837      0.197 
    38       6     0.3333     0.6667     0.4934
    39       7     0.3333     0.6667     0.618 
    40       8     0.6213     0.8106     0.9215
    41       9     0.8365     0.9182     0.1493
    42      10     0.6526     0.9262     0.3521
    43      11     0.2058     0.6029     0.5965
    44      12     0.3333     0.6667     0.183 
    45      13     0.0462     0.5231     0.0154
    46      14     0.097      0.549      0.103 
    47       1     0.0782     0.6539     0.71  
    48       1     0.3461     0.4243     0.71  
    49       4     0.1516     0.8483     0.1911
    50       4     0.1517     0.3033     0.1911
    51       5     0.163      0.837      0.197 
    52       5     0.163      0.326      0.197 
    53       8     0.1894     0.8107     0.9215
    54       8     0.1893     0.3787     0.9215
    55       9     0.0818     0.9183     0.1493
    56       9     0.0817     0.1635     0.1493
    57      10     0.0738     0.7264     0.3521
    58      10     0.2736     0.3474     0.3521
    59      11     0.3971     0.6029     0.5965
    60      11     0.3971     0.7942     0.5965
    61      13     0.4769     0.5231     0.0154
    62      13     0.4769     0.9538     0.0154
    63      14     0.451      0.548      0.103 
    64      14     0.452      0.903      0.103 
    65       1     0.4243     0.3461     0.21  
    66      10     0.3474     0.2736     0.8521
    67       1     0.9218     0.5757     0.21  
    68       1     0.6539     0.0782     0.21  
    69      10     0.9262     0.6526     0.8521
    70      10     0.7264     0.0738     0.8521
    71       1     0.5757     0.6539     0.71  
    72      10     0.6526     0.7264     0.3521
    73      14     0.097      0.548      0.103 
    74       1     0.0782     0.4243     0.71  
    75       1     0.3461     0.9218     0.71  
    76      10     0.0738     0.3474     0.3521
    77      10     0.2736     0.9262     0.3521


X-ray density (g/cm cub.)   =      2.91

MU (1/cm) =      93.994    Mass attenuation coefficient (cm**2/g) =     32.326

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

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

    1    Mg                  2.568        6
                                                 2.0425       8
                                                 2.0319      10
                                                 2.0672      11
                                                 2.1307      13
                                                 2.1942      13
                                                 2.0188      10
    2   Mg   ,Mg             2.568        6
                                                 2.0232       9
                                                 2.0231       9
                                                 2.0232       9
                                                 2.3382       9
                                                 2.3381       9
                                                 2.3382       9
    3   Mg   ,Mg             2.568        6
                                                 2.3548       9
                                                 2.3547       9
                                                 2.3548       9
                                                 2.011        9
                                                 2.0109       9
                                                 2.011        9
    4   P    ,As             2.508        4
                                                 1.5848       8
                                                 1.524        9
                                                 1.5607      10
                                                 1.5617      10
    5   P    ,P              2.28         4
                                                 1.5015       8
                                                 1.7709       9
                                                 1.4888      10
                                                 1.4888      10
    6   P    ,P              2.28         4
                                                 1.4718      11
                                                 1.5656      12
                                                 1.4718      11
                                                 1.4718      11
    7   C    ,C              1.92         3
                                                 1.3812      11
                                                 1.3812      11
                                                 1.3812      11
    8    O                   3.312       11
                                                 2.592        9
                                                 2.5266      10
                                                 3.1487      10
                                                 3.157       11
                                                 3.1576      11
                                                 3.1399      13
                                                 3.1412      13
                                                 2.8811      10
                                                 2.526       10
                                                 3.1483      10
                                                 2.8823      10
    9   O    ,OH             3.36        11
                                                 2.592        8
                                                 2.5576      10
                                                 3.0575       9
                                                 3.0575       9
                                                 3.0782       9
                                                 3.0782       9
                                                 3.0784       9
                                                 3.0784       9
                                                 3.2481      10
                                                 2.557       10
                                                 3.2491      10
   10    O                   3.312       11
                                                 3.1487       8
                                                 2.5266       8
                                                 2.5576       9
                                                 3.022       11
                                                 2.9248      13
                                                 2.8809       8
                                                 3.2481       9
                                                 2.8174      13
                                                 2.4909      10
                                                 2.9832      10
                                                 2.9832      10
   11    O                   3.312       10
                                                 3.2629      12
                                                 2.4991      12
                                                 2.7264      13
                                                 3.1576       8
                                                 3.157        8
                                                 3.022       10
                                                 2.3849      11
                                                 2.3849      11
                                                 2.7514      13
                                                 3.022       10
   12   OH   ,OH             3.36         9
                                                 2.4991      11
                                                 3.2629      11
                                                 3.2133      13
                                                 2.4991      11
                                                 3.2629      11
                                                 2.4991      11
                                                 3.2629      11
                                                 3.2133      13
                                                 3.2133      13
   13    O                   3.312       11
                                                 2.7264      11
                                                 3.2133      12
                                                 3.1412       8
                                                 3.1399       8
                                                 2.9248      10
                                                 2.7514      11
                                                 2.712       13
                                                 2.712       13
                                                 2.8176      10
                                                 2.9248      10
                                                 2.8176      10
   14    H                   1.68         1
                                                 0.7043      13

  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   0  4.091   8.182   0.046  389.95    6        2.5        3.1
    2   1   1   0  7.098  14.196   0.08   128.02    6       49.4      407.0
    3   2   0   0  8.203  16.407   0.093   95.29    6        3.7        1.7
    4   1   0   1  9.704  19.409   0.109   67.47   12       30.1      159.3
    5   2   1   0 10.88   21.761   0.123   53.23   12       10.0       13.9
    6   2   0   1 12.064  24.128   0.136   42.91   12       89.8      900.9
    7   3   0   0 12.359  24.717   0.139   40.79    6       42.9       97.9
    8   2   1   1 14.052  28.104   0.158   31.09   24       72.4      847.8
    9   2   2   0 14.308  28.617   0.16    29.92    6      108.9      461.5
   10   3   1   0 14.906  29.812   0.167   27.41   12        5.0        1.7
   11   3   0   1 15.244  30.488   0.171   26.13   12       40.7      112.8
   12   4   0   0 16.581  33.163   0.185   21.79    6      110.9      348.8
   13   3   1   1 17.407  34.814   0.194   19.6    24       34.1      118.9
   14   0   0   2 17.785  35.57    0.198   18.7     2      124.6      126.1
   15   3   2   0 18.118  36.237   0.202   17.96   12       14.2        9.4
   16   1   0   2 18.28   36.56    0.204   17.61   12       18.1       15.0
   17   4   0   1 18.885  37.77    0.21    16.39   12       87.1      323.5
   18   4   1   0 19.083  38.166   0.212   16.02   12        2.8        0.3
   19   1   1   2 19.238  38.476   0.214   15.74   12       67.6      187.5
   20   2   0   2 19.702  39.404   0.219   14.93   12       33.0       42.3
   21   3   2   1 20.271  40.542   0.225   14.01   24       72.8      386.3
   22   5   0   0 20.899  41.798   0.232   13.09    6       23.5        9.4
   23   2   1   2 21.043  42.085   0.233   12.89   24       37.2       92.9
   24   4   1   1 21.152  42.305   0.234   12.74   24       19.1       24.3
   25   3   3   0 21.76   43.519   0.241   11.95    6        3.8        0.2
   26   3   0   2 21.899  43.797   0.242   11.78   12       39.1       47.0
   27   4   2   0 22.18   44.36    0.245   11.45   12       19.4       11.2
   28   5   0   1 22.832  45.665   0.252   10.73   12       50.9       72.2
   29   2   2   2 23.135  46.271   0.255   10.41   12       34.9       33.0
   30   5   1   0 23.405  46.81    0.258   10.14   12       11.5        3.5
   31   3   1   2 23.536  47.073   0.259   10.01   24       16.9       15.0
   32   4   2   1 24.031  48.063   0.264    9.55   24       38.6       74.0
   33   4   0   2 24.709  49.418   0.271    8.97   12      100.9      237.8
   34   5   1   1 25.187  50.374   0.276    8.58   24       68.7      210.8
   35   6   0   0 25.345  50.689   0.278    8.46    6       27.7        8.4
   36   4   3   0 25.72   51.439   0.282    8.18   12        0.2        0.0
   37   3   2   2 25.842  51.684   0.283    8.1    24       64.3      174.3
   38   5   2   0 26.458  52.916   0.289    7.67   12       17.2        5.9
   39   4   1   2 26.578  53.156   0.29     7.59   24        6.4        1.6
   40   6   0   1 27.032  54.064   0.295    7.31   12       58.8       65.8
   41   4   3   1 27.391  54.781   0.299    7.09   24       24.6       22.4
   42   1   0   3 27.625  55.25    0.301    6.96   12       14.5        3.8
   43   6   1   0 27.894  55.787   0.304    6.8    12       59.5       62.7
   44   5   0   2 28.01   56.019   0.305    6.74   12       40.0       28.0
   45   5   2   1 28.099  56.197   0.306    6.69   24       57.3      114.5
   46   2   0   3 28.677  57.354   0.311    6.39   12        5.3        0.5
   47   3   3   2 28.707  57.415   0.312    6.37   12       54.2       48.8
   48   4   2   2 29.052  58.104   0.315    6.21   24       32.8       34.8
   49   6   1   1 29.481  58.961   0.319    6.0    24       37.4       43.7
   50   4   4   0 29.623  59.245   0.321    5.94    6      172.9      231.2
   51   2   1   3 29.704  59.409   0.322    5.9    24       74.3      169.9
   52   5   3   0 29.961  59.921   0.324    5.79   12        4.4        0.3
   53   7   0   0 29.961  59.921   0.324    5.79    6       27.9        5.8
   54   5   1   2 30.072  60.143   0.325    5.74   24       33.0       32.6
   55   3   0   3 30.377  60.754   0.328    5.61   12       19.3        5.4
   56   6   2   0 30.962  61.924   0.334    5.38   12        2.9        0.1
   57   5   3   1 31.482  62.965   0.339    5.19   24       39.4       41.9
   58   7   0   1 31.482  62.965   0.339    5.19   12       45.8       28.3
   59   3   1   3 31.698  63.395   0.341    5.11   24       30.8       25.2
   60   6   0   2 31.726  63.453   0.341    5.1    12       23.6        7.4
   61   4   3   2 32.051  64.103   0.344    4.99   24       22.3       12.9
   62   6   2   1 32.456  64.913   0.348    4.85   24       31.4       24.9
   63   7   1   0 32.591  65.181   0.35     4.81   12       52.1       33.9
   64   4   0   3 32.668  65.336   0.35     4.79   12      123.5      190.2
   65   5   2   2 32.696  65.393   0.351    4.78   24       49.9       62.0
   66   3   2   3 33.624  67.247   0.359    4.5    24       45.7       49.0
   67   5   4   0 33.863  67.727   0.362    4.44   12       24.8        7.1
   68   6   1   2 33.967  67.934   0.363    4.41   24       43.6       43.6
   69   7   1   1 34.047  68.093   0.363    4.39   24       24.3       13.5
   70   4   1   3 34.253  68.507   0.365    4.33   24       16.6        6.2
   71   6   3   0 34.491  68.982   0.368    4.27   12       17.7        3.5
   72   8   0   0 34.803  69.605   0.37     4.19    6       63.9       22.3
   73   5   4   1 35.293  70.587   0.375    4.08   24       23.4       11.6
   74   5   0   3 35.497  70.993   0.377    4.03   12       56.3       33.2
   75   4   4   2 35.524  71.048   0.377    4.02   12      116.7      142.7
   76   7   2   0 35.731  71.461   0.379    3.98   12       15.0        2.3
   77   5   3   2 35.832  71.664   0.38     3.96   24       29.1       17.4
   78   7   0   2 35.832  71.664   0.38     3.96   12       28.8        8.5
   79   6   3   1 35.909  71.819   0.381    3.94   24       51.2       53.7
   80   8   0   1 36.216  72.432   0.384    3.87   12       80.4       65.2
   81   4   2   3 36.417  72.834   0.385    3.83   24       19.2        7.4
   82   6   2   2 36.749  73.498   0.388    3.77   24       12.0        2.8
   83   7   2   1 37.129  74.258   0.392    3.7    24       68.7       90.9
   84   5   1   3 37.329  74.657   0.394    3.66   24       48.6       45.0
   85   8   1   0 37.558  75.116   0.396    3.62   12        2.1        0.0
   86   0   0   4 37.654  75.307   0.397    3.6     2      118.2       21.9
   87   1   0   4 37.955  75.909   0.399    3.55   12       29.3        7.9
   88   5   5   0 38.16   76.319   0.401    3.52    6       93.2       39.8
   89   7   1   2 38.258  76.517   0.402    3.5    24        4.0        0.3
   90   6   4   0 38.459  76.919   0.404    3.47   12       24.8        5.5
   91   1   1   4 38.554  77.109   0.405    3.46   12       24.1        5.2
   92   6   0   3 38.83   77.661   0.407    3.41   12        8.4        0.6
   93   2   0   4 38.853  77.706   0.407    3.41   12       32.0        9.1
   94   8   1   1 38.932  77.865   0.408    3.4    24       30.9       16.9
   95   4   3   3 39.129  78.257   0.41     3.37   24       27.4       13.2
   96   7   3   0 39.355  78.709   0.412    3.34   12        4.0        0.1
   97   5   4   2 39.452  78.905   0.412    3.33   24       27.6       13.1
   98   5   2   3 39.723  79.446   0.415    3.29   24       23.4        9.4
   99   2   1   4 39.746  79.492   0.415    3.29   24       18.3        5.7
  100   6   4   1 39.824  79.649   0.416    3.28   24       31.7       17.2
  101   9   0   0 39.948  79.896   0.417    3.26    6       18.2        1.4
  102   6   3   2 40.046  80.091   0.418    3.25   24       42.0       29.8
  103   3   0   4 40.338  80.676   0.42     3.21   12        7.6        0.5
  104   8   0   2 40.341  80.683   0.42     3.21   12       49.0       20.1
  105   7   3   1 40.711  81.423   0.423    3.17   24       15.5        4.0
  106   8   2   0 40.835  81.669   0.424    3.16   12       31.4        8.1
  107   6   1   3 40.906  81.811   0.425    3.15   24       11.0        2.0
  108   2   2   4 41.222  82.445   0.428    3.11   12       49.1       19.5
  109   7   2   2 41.226  82.452   0.428    3.11   24       48.6       38.2
  110   9   0   1 41.3    82.601   0.428    3.11   12       26.6        5.7
  111   3   1   4 41.516  83.033   0.43     3.08   24       16.2        4.2
  112   8   2   1 42.181  84.362   0.436    3.02   24       14.5        3.3
  113   4   0   4 42.396  84.793   0.438    3.0    12       56.0       24.5
  114   5   3   3 42.667  85.333   0.44     2.98   24       10.9        1.8
  115   7   0   3 42.667  85.333   0.44     2.98   12        6.3        0.3
  116   6   5   0 42.889  85.777   0.442    2.96   12       34.4        9.1
  117   9   1   0 42.889  85.777   0.442    2.96   12       13.4        1.4
  118   8   1   2 42.985  85.97    0.443    2.96   24       36.6       20.6
  119   3   2   4 43.274  86.547   0.445    2.93   24       49.9       38.1
  120   7   4   0 43.473  86.946   0.447    2.92   12        3.5        0.1
  121   6   2   3 43.544  87.087   0.447    2.91   24       10.9        1.8
  122   5   5   2 43.569  87.139   0.447    2.91   12       41.7       13.2
  123   4   1   4 43.858  87.715   0.45     2.89   24       39.3       23.2
  124   6   4   2 43.861  87.722   0.45     2.89   24       27.8       11.6
  125   6   5   1 44.227  88.454   0.453    2.87   24       59.4       52.7
  126   9   1   1 44.227  88.454   0.453    2.87   24       23.4        8.2
  127   8   3   0 44.64   89.281   0.456    2.85   12        5.1        0.2
  128   7   3   2 44.736  89.473   0.457    2.84   24       11.4        1.9
  129   7   4   1 44.81   89.62    0.457    2.84   24       38.3       21.6


  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   1   0   7.098  14.196  6.2335       407.0     45.2     45.5     5.6
    2   1   0   1   9.704  19.409  4.56967      159.3     17.7     17.7     5.6
    3   2   1   0  10.88   21.761  4.08078       13.9      1.5      1.6     5.6
    4   2   0   1  12.064  24.128  3.68544      900.9    100.0    100.0     5.6
    5   3   0   0  12.359  24.717  3.59891       97.9     10.9     10.9     5.6
    6   2   1   1  14.052  28.104  3.17245      847.8     94.1     93.8     5.6
    7   2   2   0  14.308  28.617  3.11675      461.5     51.2     51.1     5.6
    8   3   0   1  15.244  30.488  2.92958      112.8     12.5     12.5     5.6
    9   4   0   0  16.581  33.163  2.69918      348.8     38.7     38.4     5.6
   10   3   1   1  17.407  34.814  2.57486      118.9     13.2     13.1     5.7
   11   0   0   2  17.785  35.57   2.52185      126.1     14.0     13.9     5.7
   12   3   2   0  18.118  36.237  2.47694        9.4      1.0      1.0     5.7
   13   1   0   2  18.28   36.56   2.45575       15.0      1.7      1.6     5.7
   14   4   0   1  18.885  37.77   2.37983      323.5     35.9     35.5     5.7
   15   1   1   2  19.238  38.476  2.33778      187.5     20.8     20.6     5.7
   16   2   0   2  19.702  39.404  2.28483       42.3      4.7      4.6     5.7
   17   3   2   1  20.271  40.542  2.22331      386.3     42.9     42.3     5.7
   18   5   0   0  20.899  41.798  2.15935        9.4      1.0      1.0     5.7
   19   2   1   2  21.043  42.085  2.14526       92.9     10.3     10.1     5.7
   20   4   1   1  21.152  42.305  2.13463       24.3      2.7      2.7     5.7
   21   3   0   2  21.899  43.797  2.06528       47.0      5.2      5.1     5.7
   22   4   2   0  22.18   44.36   2.04039       11.2      1.2      1.2     5.7
   23   5   0   1  22.832  45.665  1.98507       72.2      8.0      7.9     5.7
   24   2   2   2  23.135  46.271  1.96047       33.0      3.7      3.6     5.7
   25   3   1   2  23.536  47.073  1.92893       15.0      1.7      1.6     5.7
   26   4   2   1  24.031  48.063  1.89148       74.0      8.2      8.0     5.7
   27   4   0   2  24.709  49.418  1.84272      237.8     26.4     25.8     5.7
   28   5   1   1  25.187  50.374  1.80999      210.8     23.4     22.8     5.8
   29   3   2   2  25.842  51.684  1.76713      174.3     19.3     18.8     5.8
   30   6   0   1  27.032  54.064  1.69482       65.8      7.3      7.1     5.8
   31   4   3   1  27.391  54.781  1.67432       22.4      2.5      2.4     5.8
   32   6   1   0  27.894  55.787  1.64649       62.7      7.0      6.7     5.8
   33   5   0   2  28.01   56.019  1.64022       28.0      3.1      3.0     5.8
   34   5   2   1  28.099  56.197  1.63545      114.5     12.7     12.3     5.8
   35   3   3   2  28.707  57.415  1.60363       48.8      5.4      5.2     5.8
   36   4   2   2  29.052  58.104  1.58622       34.8      3.9      3.7     5.8
   37   6   1   1  29.481  58.961  1.5652        43.7      4.8      4.7     5.8
   38   4   4   0  29.623  59.245  1.55838      231.2     25.7     24.7     5.8
   39   2   1   3  29.704  59.409  1.55448      169.9     18.9     18.2     5.8
   40   5   1   2  30.072  60.143  1.53723       32.6      3.6      3.5     5.8
   41   5   3   1  31.482  62.965  1.47497       70.2      7.8      7.5     5.9
   42   3   1   3  31.698  63.395  1.46598       32.6      3.6      3.5     5.9
   43   4   3   2  32.051  64.103  1.45149       12.9      1.4      1.4     5.9
   44   6   2   1  32.456  64.913  1.43533       24.9      2.8      2.6     5.9
   45   7   1   0  32.591  65.181  1.43006       33.9      3.8      3.6     5.9
   46   4   0   3  32.668  65.336  1.42705      252.2     28.0     26.7     5.9
   47   3   2   3  33.624  67.247  1.39106       49.0      5.4      5.2     5.9
   48   6   1   2  33.967  67.934  1.37866       43.6      4.8      4.6     5.9
   49   7   1   1  34.047  68.093  1.37583       13.5      1.5      1.4     5.9
   50   8   0   0  34.803  69.605  1.34959       22.3      2.5      2.3     5.9
   51   5   4   1  35.293  70.587  1.33321       11.6      1.3      1.2     5.9
   52   4   4   2  35.524  71.048  1.32568      176.0     19.5     18.5     5.9
   53   5   3   2  35.832  71.664  1.3158        25.9      2.9      2.7     5.9
   54   6   3   1  35.909  71.819  1.31334       53.7      6.0      5.6     5.9
   55   8   0   1  36.216  72.432  1.30373       65.2      7.2      6.8     5.9
   56   7   2   1  37.129  74.258  1.27611       90.9     10.1      9.5     6.0
   57   5   1   3  37.329  74.657  1.27028       45.0      5.0      4.7     6.0
   58   0   0   4  37.654  75.307  1.26093       21.9      2.4      2.3     6.0
   59   5   5   0  38.16   76.319  1.2467        39.8      4.4      4.1     6.0
   60   2   0   4  38.853  77.706  1.22787        9.1      1.0      0.9     6.0
   61   8   1   1  38.932  77.865  1.22578       16.9      1.9      1.8     6.0
   62   4   3   3  39.129  78.257  1.22061       13.2      1.5      1.4     6.0
   63   5   4   2  39.452  78.905  1.2122        13.1      1.5      1.4     6.0
   64   5   2   3  39.723  79.446  1.2053        15.1      1.7      1.6     6.0
   65   6   4   1  39.824  79.649  1.20274       17.2      1.9      1.8     6.0
   66   6   3   2  40.046  80.091  1.19721       29.8      3.3      3.1     6.0
   67   8   0   2  40.341  80.683  1.18991       20.1      2.2      2.1     6.1
   68   7   2   2  41.226  82.452  1.16881       57.8      6.4      5.9     6.1
   69   4   0   4  42.396  84.793  1.14242       24.5      2.7      2.5     6.1
   70   6   5   0  42.889  85.777  1.13181       10.5      1.2      1.1     6.1
   71   8   1   2  42.985  85.97   1.12976       20.6      2.3      2.1     6.1
   72   3   2   4  43.274  86.547  1.1237        38.1      4.2      3.9     6.1
   73   5   5   2  43.569  87.139  1.11759       15.0      1.7      1.5     6.2
   74   4   1   4  43.858  87.715  1.11172       34.9      3.9      3.5     6.2
   75   6   5   1  44.227  88.454  1.10434       60.9      6.8      6.1     6.2
   76   7   4   1  44.81   89.62   1.09297       21.6      2.4      2.2     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)