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       ***
                  ***********************
ARSENATROTITANITE

1, t-titanite, f-durangite

Na(Ti,Fe,Al)[AsO(4)](O,F)


Monoclinic  C 2/c  Z = 4

R =0.0176          NR =583

8 .9 .20

Ref.Str.:

         Pekov I.V., Zubkova N.V., Agakhanov A.A., Belakovskiy D.I., Vigasina M.F., Yapaskurt V.O.,

         Sidorov R.G., Britvin S.N., Pushcharovsky D.Y. (2019)

         * Mineral. Mag., 83, 453-458

         L: $Na0.91 Ca0.13 Ti0.5 Fe3+0.27 Al0.2 As1 O4.6 F0.4$

         R: Locality - Northern Breakthrough of the Great Tolbachik Fissure Eruption,

         Tolbachik volcano, Kamchatka, Russia. IMA2016-015.  N.A.D.

                   Initial data from BDM-file 

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

             a =   6.6979   alpha =   90.0 
             b =   8.763    beta  =  114.81
             c =   7.1976   gamma =   90.0 

    Unit cell volume (cub. angs.) =   383.48

    Molar volume ( cub.cm/mol.) =    57.75

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

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

   1 0.5     0.1721  0.25     0.0    Na    = 0.9 , Ca    = 0.1 
   2 0.0     0.0     0.0      0.0    Ti    = 0.5 , Fe    = 0.3 , Al    = 0.2 
   3 0.0     0.3166  0.25     0.0    As    = 1.00
   4 0.0     0.0684  0.75     0.0    O     = 0.6 , F     = 0.4 
   5 0.1901  0.4342  0.4163   0.0    O     = 1.00
   6 0.1047  0.2086  0.1184   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.5        0.1721     0.25  
     2       2     0.0        0.0        0.0   
     3       3     0.0        0.3166     0.25  
     4       4     0.0        0.0684     0.75  
     5       5     0.1901     0.4342     0.4163
     6       6     0.1047     0.2086     0.1184
     7       1     0.5        0.8279     0.75  
     8       3     0.0        0.6834     0.75  
     9       4     0.0        0.9316     0.25  
    10       5     0.8099     0.5659     0.5837
    11       6     0.8953     0.7914     0.8816
    12       2     0.0        0.0        0.5   
    13       5     0.1901     0.5659     0.9163
    14       6     0.1047     0.7914     0.6184
    15       5     0.8099     0.4341     0.0837
    16       6     0.8953     0.2086     0.3816
    17       1     0.0        0.3279     0.75  
    18       2     0.5        0.5        0.5   
    19       3     0.5        0.1834     0.75  
    20       4     0.5        0.4316     0.25  
    21       5     0.6901     0.0658     0.9163
    22       6     0.6047     0.2914     0.6184
    23       1     0.0        0.6721     0.25  
    24       3     0.5        0.8166     0.25  
    25       4     0.5        0.5684     0.75  
    26       5     0.3099     0.9341     0.0837
    27       6     0.3953     0.7086     0.3816
    28       2     0.5        0.5        0.0   
    29       5     0.6901     0.9341     0.4163
    30       6     0.6047     0.7086     0.1184
    31       5     0.3099     0.0659     0.5837
    32       6     0.3953     0.2914     0.8816


X-ray density (g/cm cub.)   =      3.93

MU (1/cm) =     327.182    Mass attenuation coefficient (cm**2/g) =     83.272

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

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

    1   Na   ,Ca             2.88         7
                                                 2.4301       6
                                                 2.4301       6
                                                 2.274        4
                                                 2.6561       6
                                                 2.4745       5
                                                 2.4745       5
                                                 2.6561       6
    2   Ti   ,Fe   ,Al       2.592        6
                                                 1.8966       4
                                                 2.0146       6
                                                 1.8966       4
                                                 2.0146       6
                                                 1.9888       5
                                                 1.9888       5
    3    As                  2.46         4
                                                 1.6839       5
                                                 1.6859       6
                                                 1.6839       5
                                                 1.6859       6
    4   O    ,F              3.264       10
                                                 2.7336       6
                                                 2.7999       6
                                                 2.7999       6
                                                 2.7336       6
                                                 2.7976       5
                                                 3.1018       6
                                                 2.6978       5
                                                 2.6978       5
                                                 2.7976       5
                                                 3.1018       6
    5    O                   3.264        7
                                                 2.7931       6
                                                 2.6647       5
                                                 2.7301       6
                                                 2.7976       4
                                                 2.829        6
                                                 2.6978       4
                                                 2.8327       6
    6    O                   3.264        9
                                                 2.7336       4
                                                 2.7931       5
                                                 2.7999       4
                                                 2.7301       5
                                                 2.7902       6
                                                 3.1018       4
                                                 2.829        5
                                                 2.8327       5
                                                 3.1627       6

  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   1   0  8.87   17.741   0.1     81.18    4       27.8      170.8
    2   1   1  -1  9.124  18.248   0.103   76.61    4       84.9     1502.9
    3   0   2   0 10.125  20.251   0.114   61.8     2       18.2       27.9
    4   0   2   1 12.22   24.441   0.137   41.76    4       73.0      604.8
    5   1   1   1 12.948  25.897   0.145   36.97    4       90.9      830.9
    6   1   1  -2 13.476  26.953   0.151   33.98    4      145.0     1943.5
    7   0   0   2 13.638  27.277   0.153   33.13    2       77.2      268.3
    8   2   0   0 14.678  29.356   0.164   28.33    2      215.2     1784.3
    9   2   0  -2 15.305  30.609   0.171   25.9     2      102.5      369.8
   10   2   2  -1 16.842  33.684   0.188   21.06    4       85.2      415.5
   11   1   3   0 17.011  34.022   0.19    20.61    4      173.7     1691.1
   12   0   2   2 17.105  34.209   0.191   20.37    4      148.9     1228.4
   13   1   3  -1 17.151  34.301   0.191   20.25    4       11.2        7.0
   14   2   2   0 17.963  35.926   0.2     18.3     4       41.4       85.3
   15   2   2  -2 18.49   36.98    0.206   17.17    4       66.5      206.8
   16   1   1   2 18.855  37.71    0.21    16.45    4       51.2      117.4
   17   1   1  -3 19.486  38.972   0.217   15.29    4        1.0        0.0
   18   1   3   1 19.554  39.108   0.217   15.18    4      104.6      451.8
   19   1   3  -2 19.924  39.847   0.221   14.56    4       85.3      288.3
   20   0   4   0 20.586  41.171   0.228   13.54    2       50.8       47.5
   21   3   1  -1 21.005  42.01    0.233   12.94    4        2.9        0.3
   22   3   1  -2 21.354  42.707   0.236   12.47    4      105.7      379.3
   23   2   2   1 21.479  42.958   0.238   12.31    4       12.9        5.6
   24   0   4   1 21.768  43.535   0.241   11.94    4        1.9        0.1
   25   2   2  -3 22.383  44.767   0.247   11.22    4       94.9      274.6
   26   3   1   0 22.961  45.922   0.253   10.59    4       50.6       73.6
   27   0   2   3 23.264  46.528   0.256   10.28    4       44.2       54.6
   28   3   1  -3 23.927  47.853   0.263    9.65    4       51.1       68.4
   29   1   3   2 24.063  48.126   0.265    9.52    4       66.8      115.6
   30   2   0   2 24.345  48.69    0.268    9.27    2      114.1      164.2
   31   1   3  -3 24.585  49.169   0.27     9.07    4       30.5       22.9
   32   2   4  -1 24.854  49.709   0.273    8.85    4       49.8       59.7
   33   0   4   2 25.046  50.092   0.275    8.69    4       79.0      147.5
   34   2   0  -4 25.573  51.146   0.28     8.29    2      183.5      379.8
   35   1   1   3 25.583  51.167   0.28     8.28    4       32.3       23.5
   36   2   4   0 25.683  51.366   0.281    8.21    4       36.8       30.2
   37   3   3  -1 25.864  51.727   0.283    8.08    4       46.6       47.7
   38   2   4  -2 26.082  52.164   0.285    7.93    4       97.5      205.0
   39   3   3  -2 26.162  52.324   0.286    7.87    4       87.6      164.3
   40   1   1  -4 26.28   52.561   0.287    7.79    4       45.2       43.3
   41   2   2   2 26.625  53.25    0.291    7.56    4      150.3      464.8
   42   3   1   1 26.828  53.656   0.293    7.43    4       57.9       67.9
   43   1   5   0 27.22   54.439   0.297    7.19    4       21.3        8.8
   44   1   5  -1 27.316  54.632   0.298    7.14    4        5.9        0.7
   45   4   0  -2 27.426  54.851   0.299    7.07    2       39.6       15.1
   46   3   3   0 27.555  55.11    0.3      7.0     4      188.6      677.1
   47   2   2  -4 27.781  55.562   0.303    6.87    4       13.4        3.3
   48   0   0   4 28.137  56.274   0.306    6.67    2      136.8      169.8
   49   3   1  -4 28.26   56.521   0.307    6.61    4        1.4        0.0
   50   3   3  -3 28.405  56.811   0.309    6.53    4        7.2        0.9
   51   2   4   1 28.439  56.879   0.309    6.51    4       46.8       38.8
   52   1   5   1 29.041  58.082   0.315    6.21    4       43.4       31.9
   53   2   4  -3 29.181  58.363   0.316    6.14    4       39.0       25.4
   54   1   5  -2 29.317  58.634   0.318    6.08    4      162.8      438.5
   55   4   2  -2 29.538  59.077   0.32     5.98    4      119.5      232.2
   56   1   3   3 29.886  59.773   0.323    5.82    4       44.7       31.7
   57   0   4   3 29.915  59.831   0.324    5.81    4       91.9      133.5
   58   4   2  -1 30.098  60.197   0.326    5.73    4       47.1       34.5
   59   0   2   4 30.218  60.435   0.327    5.68    4        4.2        0.3
   60   4   0   0 30.449  60.897   0.329    5.59    2      153.3      178.5
   61   1   3  -4 30.517  61.034   0.33     5.56    4      185.3      519.3
   62   4   2  -3 30.815  61.631   0.333    5.44    4       43.4       27.8
   63   3   3   1 31.015  62.03    0.334    5.36    4       49.5       35.7
   64   0   6   0 31.831  63.661   0.342    5.06    2      104.5       75.2
   65   4   0  -4 31.864  63.728   0.343    5.05    2      224.5      346.2
   66   3   1   2 32.138  64.275   0.345    4.96    4       94.0      119.2
   67   3   3  -4 32.329  64.659   0.347    4.9     4      137.9      253.2
   68   4   2   0 32.439  64.877   0.348    4.86    4       11.3        1.7
   69   1   5   2 32.575  65.15    0.349    4.82    4      142.0      264.2
   70   0   6   1 32.713  65.425   0.351    4.77    4       39.9       20.7
   71   2   4   2 32.807  65.614   0.352    4.74    4       54.1       37.8
   72   2   2   3 32.923  65.845   0.353    4.71    4       58.7       44.1
   73   1   1   4 32.979  65.958   0.353    4.69    4        6.3        0.5
   74   1   5  -3 33.005  66.01    0.354    4.68    4       48.8       30.4
   75   1   1  -5 33.746  67.493   0.361    4.47    4       38.2       17.8
   76   4   2  -4 33.808  67.615   0.361    4.45    4       18.7        4.2
   77   2   4  -4 33.831  67.661   0.361    4.44    4       25.3        7.7
   78   3   1  -5 33.937  67.874   0.362    4.42    4       68.2       55.9
   79   3   5  -1 34.076  68.152   0.364    4.38    4       58.4       40.6
   80   2   2  -5 34.282  68.564   0.366    4.32    4       20.2        4.8
   81   3   5  -2 34.329  68.657   0.366    4.31    4      161.2      304.9
   82   2   6  -1 35.134  70.269   0.374    4.11    4       66.4       49.3
   83   0   6   2 35.29   70.58    0.375    4.08    4       40.8       18.5
   84   4   4  -2 35.413  70.825   0.376    4.05    4       68.5       51.7
   85   3   5   0 35.525  71.049   0.377    4.02    4       67.5       49.8
   86   5   1  -2 35.624  71.249   0.378    4.0     4       56.3       34.5
   87   2   6   0 35.811  71.623   0.38     3.96    4      134.9      196.1
   88   4   4  -1 35.923  71.845   0.381    3.94    4       81.8       71.7
   89   3   3   2 35.958  71.916   0.381    3.93    4       33.6       12.1
   90   0   4   4 36.032  72.063   0.382    3.91    4       13.3        1.9
   91   5   1  -3 36.037  72.074   0.382    3.91    4       54.0       31.1
   92   2   6  -2 36.141  72.282   0.383    3.89    4       11.1        1.3
   93   3   5  -3 36.267  72.533   0.384    3.86    4       12.4        1.6
   94   4   2   1 36.376  72.752   0.385    3.84    4       66.6       46.4
   95   4   4  -3 36.58   73.159   0.387    3.8     4       32.4       10.9
   96   1   3   4 36.757  73.514   0.388    3.77    4      155.9      248.9
   97   5   1  -1 36.884  73.768   0.39     3.74    4       30.4        9.4
   98   1   3  -5 37.49   74.979   0.395    3.63    4       50.2       24.9
   99   1   5   3 37.578  75.157   0.396    3.62    4       40.1       15.8
  100   3   3  -5 37.672  75.344   0.397    3.6     4       52.8       27.3
  101   0   2   5 37.962  75.924   0.399    3.55    4       61.3       36.3
  102   4   4   0 38.083  76.165   0.4      3.53    4       13.3        1.7
  103   5   1  -4 38.1    76.2     0.401    3.53    4       24.5        5.7
  104   2   6   1 38.135  76.27    0.401    3.52    4       10.5        1.0
  105   1   5  -4 38.144  76.288   0.401    3.52    4       72.0       49.7
  106   4   2  -5 38.325  76.65    0.403    3.49    4       51.1       24.8
  107   2   0   4 38.461  76.921   0.404    3.47    2      168.1      133.3
  108   2   4   3 38.535  77.07    0.404    3.46    4       13.0        1.6
  109   3   5   1 38.594  77.188   0.405    3.45    4       29.0        7.9
  110   3   1   3 38.65   77.299   0.405    3.44    4       70.4       46.4
  111   2   6  -3 38.778  77.557   0.407    3.42    4       75.8       53.4
  112   1   7   0 38.919  77.837   0.408    3.4     4       28.5        7.5
  113   1   7  -1 38.999  77.998   0.408    3.39    4       54.0       26.9
  114   5   3  -2 39.295  78.589   0.411    3.35    4       56.7       29.3
  115   4   4  -4 39.366  78.733   0.412    3.34    4       33.4       10.1
  116   0   6   3 39.422  78.843   0.412    3.33    4       49.6       22.3
  117   5   3  -3 39.694  79.387   0.415    3.29    4       68.5       42.0
  118   5   1   0 39.757  79.513   0.415    3.29    4       13.5        1.6
  119   3   5  -4 39.793  79.586   0.415    3.28    4       22.0        4.3
  120   2   4  -5 39.815  79.629   0.416    3.28    4       47.0       19.7
  121   4   0   2 39.971  79.941   0.417    3.26    2       99.9       44.2
  122   2   0  -6 40.059  80.118   0.418    3.25    2       73.3       23.7
  123   2   2   4 40.267  80.533   0.42     3.22    4       11.7        1.2
  124   1   7   1 40.46   80.92    0.421    3.2     4       49.2       21.1
  125   5   3  -1 40.515  81.031   0.422    3.19    4       18.4        2.9
  126   1   7  -2 40.698  81.395   0.423    3.17    4       16.3        2.3
  127   3   1  -6 40.801  81.602   0.424    3.16    4       46.4       18.5
  128   1   1   5 41.203  82.406   0.428    3.12    4       28.6        6.9
  129   5   3  -4 41.701  83.402   0.432    3.07    4      121.0      122.1
  130   5   1  -5 41.737  83.473   0.432    3.06    4       55.8       25.9
  131   4   2   2 41.76   83.521   0.432    3.06    4       91.1       69.1
  132   4   4   1 41.812  83.623   0.433    3.06    4       22.3        4.1
  133   2   2  -6 41.848  83.696   0.433    3.05    4      123.4      126.5
  134   2   6   2 42.02   84.041   0.435    3.04    4       32.3        8.6
  135   1   1  -6 42.071  84.141   0.435    3.03    4       71.5       42.1
  136   3   3   3 42.239  84.478   0.436    3.02    4       26.1        5.6
  137   4   0  -6 42.499  84.999   0.439    2.99    2       72.2       21.2
  138   2   6  -4 42.964  85.928   0.442    2.96    4      111.9      100.7
  139   3   5   2 43.189  86.378   0.444    2.94    4       92.6       68.6
  140   5   3   0 43.327  86.653   0.445    2.93    4      139.6      155.4
  141   0   4   5 43.344  86.688   0.446    2.93    4       37.0       10.9
  142   1   7   2 43.585  87.171   0.448    2.91    4       75.0       44.6
  143   4   4  -5 43.697  87.395   0.448    2.9     4        1.5        0.0
  144   1   5   4 43.953  87.907   0.451    2.89    4       52.8       21.9
  145   1   7  -3 43.977  87.955   0.451    2.89    4       38.2       11.5
  146   6   0  -2 44.028  88.056   0.451    2.88    2       87.4       30.0
  147   5   1   1 44.172  88.345   0.452    2.87    4       29.5        6.8
  148   4   2  -6 44.273  88.547   0.453    2.87    4       93.4       68.0
  149   3   3  -6 44.358  88.715   0.454    2.86    4       45.3       16.0
  150   4   6  -2 44.445  88.889   0.455    2.86    4       42.8       14.3
  151   1   5  -5 44.659  89.317   0.456    2.85    4       38.8       11.7
  152   0   8   0 44.685  89.37    0.456    2.84    2       85.6       28.4
  153   1   3   5 44.756  89.512   0.457    2.84    4        3.8        0.1
  154   3   5  -5 44.835  89.67    0.458    2.84    4       23.3        4.2
  155   4   6  -1 44.928  89.856   0.458    2.83    4       51.4       20.3
  156   3   7  -1 44.964  89.927   0.459    2.83    4       35.9        9.9
  157   6   0  -4 44.968  89.935   0.459    2.83    2      131.1       66.1


  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   8.87   17.741  4.99535      170.8      8.8      8.8     5.6
    2   1   1  -1   9.124  18.248  4.85768     1502.9     77.3     77.8     5.6
    3   0   2   0  10.125  20.251  4.3815        27.9      1.4      1.4     5.6
    4   0   2   1  12.22   24.441  3.63898      604.8     31.1     31.2     5.6
    5   1   1   1  12.948  25.897  3.4376       830.9     42.8     42.8     5.6
    6   1   1  -2  13.476  26.953  3.30528     1943.5    100.0    100.0     5.6
    7   0   0   2  13.638  27.277  3.26678      268.3     13.8     13.8     5.6
    8   2   0   0  14.678  29.356  3.03998     1784.3     91.8     91.6     5.6
    9   2   0  -2  15.305  30.609  2.91826      369.8     19.0     19.0     5.6
   10   2   2  -1  16.842  33.684  2.6586       415.5     21.4     21.3     5.7
   11   1   3   0  17.011  34.022  2.63291     1691.1     87.0     86.5     5.7
   12   0   2   2  17.105  34.209  2.61896     1228.4     63.2     62.8     5.7
   13   2   2   0  17.963  35.926  2.49768       85.3      4.4      4.4     5.7
   14   2   2  -2  18.49   36.98   2.42884      206.8     10.6     10.5     5.7
   15   1   1   2  18.855  37.71   2.38349      117.4      6.0      6.0     5.7
   16   1   3   1  19.554  39.108  2.30142      451.8     23.2     23.0     5.7
   17   1   3  -2  19.924  39.847  2.26042      288.3     14.8     14.7     5.7
   18   0   4   0  20.586  41.171  2.19075       47.5      2.4      2.4     5.7
   19   3   1  -2  21.354  42.707  2.11544      379.3     19.5     19.2     5.7
   20   2   2  -3  22.383  44.767  2.02279      274.6     14.1     13.9     5.7
   21   3   1   0  22.961  45.922  1.97453       73.6      3.8      3.7     5.7
   22   0   2   3  23.264  46.528  1.95022       54.6      2.8      2.8     5.7
   23   3   1  -3  23.927  47.853  1.89926       68.4      3.5      3.5     5.7
   24   1   3   2  24.063  48.126  1.88913      115.6      6.0      5.8     5.7
   25   2   0   2  24.345  48.69   1.86858      164.2      8.4      8.3     5.7
   26   1   3  -3  24.585  49.169  1.85146       22.9      1.2      1.2     5.7
   27   2   4  -1  24.854  49.709  1.83263       59.7      3.1      3.0     5.7
   28   0   4   2  25.046  50.092  1.81949      147.5      7.6      7.4     5.7
   29   2   0  -4  25.573  51.146  1.78444      403.3     20.7     20.3     5.8
   30   2   4   0  25.683  51.366  1.77732       30.2      1.6      1.5     5.8
   31   3   3  -1  25.864  51.727  1.76576       47.7      2.5      2.4     5.8
   32   2   4  -2  26.082  52.164  1.75201      205.0     10.5     10.3     5.8
   33   3   3  -2  26.162  52.324  1.74703      164.3      8.5      8.2     5.8
   34   1   1  -4  26.28   52.561  1.73971       43.3      2.2      2.2     5.8
   35   2   2   2  26.625  53.25   1.7188       464.8     23.9     23.3     5.8
   36   3   1   1  26.828  53.656  1.70676       67.9      3.5      3.4     5.8
   37   3   3   0  27.555  55.11   1.66512      677.1     34.8     33.8     5.8
   38   0   0   4  28.137  56.274  1.63339      169.8      8.7      8.5     5.8
   39   2   4   1  28.439  56.879  1.61746       38.8      2.0      1.9     5.8
   40   1   5   1  29.041  58.082  1.58678       31.9      1.6      1.6     5.8
   41   2   4  -3  29.181  58.363  1.57982       25.4      1.3      1.3     5.8
   42   1   5  -2  29.317  58.634  1.57315      438.5     22.6     21.8     5.8
   43   4   2  -2  29.538  59.077  1.56241      232.2     11.9     11.5     5.8
   44   0   4   3  29.915  59.831  1.54451      165.2      8.5      8.2     5.8
   45   4   2  -1  30.098  60.197  1.536         34.5      1.8      1.7     5.8
   46   4   0   0  30.449  60.897  1.51999      178.5      9.2      8.8     5.8
   47   1   3  -4  30.517  61.034  1.51692      519.3     26.7     25.7     5.8
   48   4   2  -3  30.815  61.631  1.50365       27.8      1.4      1.4     5.8
   49   3   3   1  31.015  62.03   1.49493       35.7      1.8      1.8     5.8
   50   0   6   0  31.831  63.661  1.4605        75.2      3.9      3.7     5.9
   51   4   0  -4  31.864  63.728  1.45913      346.2     17.8     17.1     5.9
   52   3   1   2  32.138  64.275  1.44801      119.2      6.1      5.9     5.9
   53   3   3  -4  32.329  64.659  1.44035      253.2     13.0     12.5     5.9
   54   1   5   2  32.575  65.15   1.43067      264.2     13.6     13.0     5.9
   55   0   6   1  32.713  65.425  1.42532       20.7      1.1      1.0     5.9
   56   2   4   2  32.807  65.614  1.42168       37.8      1.9      1.9     5.9
   57   2   2   3  32.923  65.845  1.41724       44.1      2.3      2.2     5.9
   58   1   5  -3  33.005  66.01   1.4141        30.4      1.6      1.5     5.9
   59   3   1  -5  33.937  67.874  1.37973       55.9      2.9      2.7     5.9
   60   3   5  -1  34.076  68.152  1.37479       40.6      2.1      2.0     5.9
   61   3   5  -2  34.329  68.657  1.3659       304.9     15.7     14.9     5.9
   62   2   6  -1  35.134  70.269  1.33846       49.3      2.5      2.4     5.9
   63   4   4  -2  35.413  70.825  1.3293        51.7      2.7      2.5     5.9
   64   3   5   0  35.525  71.049  1.32566       49.8      2.6      2.4     5.9
   65   5   1  -2  35.624  71.249  1.32244       34.5      1.8      1.7     5.9
   66   2   6   0  35.811  71.623  1.31645      196.1     10.1      9.5     5.9
   67   4   4  -1  35.923  71.845  1.31292       71.7      3.7      3.5     5.9
   68   5   1  -3  36.037  72.074  1.30932       33.0      1.7      1.6     5.9
   69   4   2   1  36.376  72.752  1.29877       46.4      2.4      2.3     6.0
   70   1   3   4  36.757  73.514  1.28718      248.9     12.8     12.1     6.0
   71   1   3  -5  37.49   74.979  1.26562       24.9      1.3      1.2     6.0
   72   3   3  -5  37.672  75.344  1.26039       27.3      1.4      1.3     6.0
   73   0   2   5  37.962  75.924  1.25221       36.3      1.9      1.8     6.0
   74   1   5  -4  38.144  76.288  1.24714       50.7      2.6      2.4     6.0
   75   4   2  -5  38.325  76.65   1.24214       24.8      1.3      1.2     6.0
   76   2   0   4  38.461  76.921  1.23844      133.3      6.9      6.4     6.0
   77   3   1   3  38.65   77.299  1.23332       46.4      2.4      2.2     6.0
   78   2   6  -3  38.778  77.557  1.22987       53.4      2.7      2.6     6.0
   79   1   7  -1  38.999  77.998  1.22402       26.9      1.4      1.3     6.0
   80   5   3  -2  39.295  78.589  1.21628       29.3      1.5      1.4     6.0
   81   0   6   3  39.422  78.843  1.21299       22.3      1.1      1.1     6.0
   82   5   3  -3  39.694  79.387  1.20604       42.0      2.2      2.0     6.0
   83   2   4  -5  39.815  79.629  1.20299       24.1      1.2      1.2     6.0
   84   4   0   2  39.971  79.941  1.19908       44.2      2.3      2.1     6.0
   85   2   0  -6  40.059  80.118  1.19687       23.7      1.2      1.1     6.0
   86   1   7   1  40.46   80.92   1.18703       21.1      1.1      1.0     6.1
   87   5   3  -4  41.701  83.402  1.15789      122.1      6.3      5.8     6.1
   88   4   2   2  41.76   83.521  1.15655       95.1      4.9      4.5     6.1
   89   2   2  -6  41.848  83.696  1.15457      126.5      6.5      6.0     6.1
   90   1   1  -6  42.071  84.141  1.14959       42.1      2.2      2.0     6.1
   91   4   0  -6  42.499  84.999  1.14017       21.2      1.1      1.0     6.1
   92   2   6  -4  42.964  85.928  1.13021      100.7      5.2      4.7     6.1
   93   3   5   2  43.189  86.378  1.12547       68.6      3.5      3.2     6.1
   94   5   3   0  43.327  86.653  1.1226       166.3      8.6      7.8     6.1
   95   1   7   2  43.585  87.171  1.11726       44.6      2.3      2.1     6.2
   96   1   5   4  43.953  87.907  1.10979       33.4      1.7      1.6     6.2
   97   6   0  -2  44.028  88.056  1.10831       30.0      1.5      1.4     6.2
   98   4   2  -6  44.273  88.547  1.10342       68.0      3.5      3.2     6.2
   99   0   8   0  44.685  89.37   1.09538       40.0      2.1      1.9     6.2
  100   4   6  -1  44.928  89.856  1.09071       20.3      1.0      0.9     6.2
  101   6   0  -4  44.968  89.935  1.08995       76.0      3.9      3.5     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)