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       ***
                  ***********************
VLODAVETSITE

1

AlCa(2)[SO(4)](2)F(2)Cl.4H(2)O


Tetragonal  I 4/m  Z = 2

I4/m

7 .5 .1907

Ref.Str.:

         Starova G.L., Filatov S.K., Matusevich G.L., Fundamensky V.S. (1995)

         * Mineral. Mag., 59, 159-162

Reserv:

         from Tolbachik Main Fracture Eruption, Kamchatka, Russia

                   Initial data from BDM-file 

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

             a =   6.87     alpha =   90.0 
             b =   6.87     beta  =   90.0 
             c =  13.342    gamma =   90.0 

    Unit cell volume (cub. angs.) =   629.7 

    Molar volume ( cub.cm/mol.) =   189.65

  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      0.0    Al    = 1.00
   2 0.0     0.0     0.7015   0.0    Ca    = 1.00
   3 0.5     0.0     0.75     0.0    S     = 1.00
   4 0.0     0.0     0.8688   0.0    F     = 1.00
   5 0.0     0.0     0.5      0.0    Cl    = 1.00
   6 0.3372  0.0635  0.6859   0.0    O     = 1.00
   7 0.0594  0.2727  0.0      0.0    O     = 1.00
   8 0.078   0.327   0.051    0.0    H     = 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     0.0        0.0        0.7015
     3       3     0.5        0.0        0.75  
     4       4     0.0        0.0        0.8688
     5       5     0.0        0.0        0.5   
     6       6     0.3372     0.0635     0.6859
     7       7     0.0594     0.2727     0.0   
     8       8     0.078      0.327      0.051 
     9       3     0.0        0.5        0.75  
    10       6     0.9365     0.3372     0.6859
    11       6     0.6628     0.9365     0.6859
    12       6     0.0635     0.6628     0.6859
    13       7     0.7273     0.0594     0.0   
    14       7     0.9406     0.7273     0.0   
    15       7     0.2727     0.9406     0.0   
    16       8     0.673      0.078      0.051 
    17       8     0.922      0.673      0.051 
    18       8     0.327      0.922      0.051 
    19       1     0.5        0.5        0.5   
    20       2     0.5        0.5        0.2015
    21       3     0.0        0.5        0.25  
    22       4     0.5        0.5        0.3688
    23       5     0.5        0.5        0.0   
    24       6     0.1628     0.4365     0.1859
    25       7     0.4406     0.2273     0.5   
    26       8     0.422      0.173      0.551 
    27       3     0.5        0.0        0.25  
    28       6     0.5635     0.1628     0.1859
    29       6     0.8372     0.5635     0.1859
    30       6     0.4365     0.8372     0.1859
    31       7     0.7727     0.4406     0.5   
    32       7     0.5594     0.7727     0.5   
    33       7     0.2273     0.5594     0.5   
    34       8     0.827      0.422      0.551 
    35       8     0.578      0.827      0.551 
    36       8     0.173      0.578      0.551 
    37       2     0.0        0.0        0.2985
    38       4     0.0        0.0        0.1312
    39       6     0.3372     0.0635     0.3141
    40       8     0.078      0.327      0.949 
    41       6     0.9365     0.3372     0.3141
    42       6     0.6628     0.9365     0.3141
    43       6     0.0635     0.6628     0.3141
    44       8     0.673      0.078      0.949 
    45       8     0.922      0.673      0.949 
    46       8     0.327      0.922      0.949 
    47       2     0.5        0.5        0.7985
    48       4     0.5        0.5        0.6312
    49       6     0.1628     0.4365     0.8141
    50       8     0.422      0.173      0.449 
    51       6     0.5635     0.1628     0.8141
    52       6     0.8372     0.5635     0.8141
    53       6     0.4365     0.8372     0.8141
    54       8     0.827      0.422      0.449 
    55       8     0.578      0.827      0.449 
    56       8     0.173      0.578      0.449 


X-ray density (g/cm cub.)   =      2.34

MU (1/cm) =     140.259    Mass attenuation coefficient (cm**2/g) =     59.813

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

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

    1    Al                  2.856        6
                                                 1.7505       4
                                                 1.9174       7
                                                 1.9174       7
                                                 1.9174       7
                                                 1.9174       7
                                                 1.7505       4
    2    Ca                  3.42         6
                                                 2.2321       4
                                                 2.6884       5
                                                 2.3665       6
                                                 2.3665       6
                                                 2.3665       6
                                                 2.3665       6
    3    S                   2.52         4
                                                 1.474        6
                                                 1.474        6
                                                 1.474        6
                                                 1.474        6
    4    F                   3.768       13
                                                 3.3929       6
                                                 2.5962       7
                                                 3.3929       6
                                                 3.3929       6
                                                 3.3929       6
                                                 2.5962       7
                                                 2.5962       7
                                                 2.5962       7
                                                 3.5009       4
                                                 3.2827       6
                                                 3.2827       6
                                                 3.2827       6
                                                 3.2827       6
    5    Cl                  4.344       16
                                                 3.4218       6
                                                 3.4218       6
                                                 3.4218       6
                                                 3.4218       6
                                                 3.406        7
                                                 4.1482       7
                                                 3.406        7
                                                 4.1482       7
                                                 4.1482       7
                                                 3.406        7
                                                 4.1482       7
                                                 3.406        7
                                                 3.4218       6
                                                 3.4218       6
                                                 3.4218       6
                                                 3.4218       6
    6    O                   3.804       11
                                                 3.3929       4
                                                 3.4218       5
                                                 3.3337       6
                                                 2.401        6
                                                 3.3337       6
                                                 2.8147       7
                                                 3.5317       7
                                                 3.2827       4
                                                 3.3057       6
                                                 2.41         6
                                                 2.41         6
    7    O                   3.804       10
                                                 2.5962       4
                                                 2.7116       7
                                                 3.228        7
                                                 2.7116       7
                                                 3.406        5
                                                 2.8147       6
                                                 3.5317       6
                                                 2.5962       4
                                                 2.8147       6
                                                 3.5317       6
    8    H                   2.172        2
                                                 0.7864       7
                                                 2.0359       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   0   0   2  6.631  13.261   0.075  147.04    2       79.6      470.0
    2   1   0   1  7.245  14.49    0.082  122.79    8       10.0       24.9
    3   1   1   0  9.124  18.247   0.103   76.62    4       30.9       73.8
    4   1   1   2 11.312  22.624   0.127   49.09    8       73.3      531.5
    5   1   0   3 11.907  23.814   0.134   44.1     8       63.2      355.6
    6   2   0   0 12.958  25.917   0.146   36.91    4      203.7     1544.8
    7   0   0   4 13.352  26.704   0.15    34.65    2      143.5      359.8
    8   2   0   2 14.609  29.219   0.164   28.62    8       70.9      290.1
    9   1   2   1 14.908  29.817   0.167   27.4     8       24.6       33.5
   10   2   1   1 14.908  29.817   0.167   27.4     8       62.8      217.7
   11   1   1   4 16.268  32.536   0.182   22.71    8       15.4       10.8
   12   1   2   3 17.741  35.483   0.198   18.8     8       59.2      133.2
   13   2   1   3 17.741  35.483   0.198   18.8     8       18.8       13.5
   14   1   0   5 18.04   36.08    0.201   18.13    8       78.2      223.6
   15   2   2   0 18.489  36.979   0.206   17.18    4      110.3      210.9
   16   2   0   4 18.778  37.555   0.209   16.6     8       75.9      192.8
   17   2   2   2 19.724  39.449   0.219   14.89    8       63.8      122.4
   18   3   0   1 19.955  39.91    0.222   14.51    8        5.3        0.8
   19   0   0   6 20.267  40.535   0.225   14.02    2      120.5      102.6
   20   1   3   0 20.767  41.533   0.23    13.27    4      116.0      180.1
   21   3   1   0 20.767  41.533   0.23    13.27    4      121.5      197.7
   22   1   3   2 21.894  43.788   0.242   11.79    8       72.4      124.9
   23   3   1   2 21.894  43.788   0.242   11.79    8       24.1       13.8
   24   3   0   3 22.231  44.462   0.246   11.39    8       88.3      179.2
   25   1   1   6 22.394  44.787   0.247   11.21    8       67.8      103.9
   26   1   2   5 22.479  44.958   0.248   11.11    8       14.4        4.6
   27   2   1   5 22.479  44.958   0.248   11.11    8      112.0      281.1
   28   2   2   4 23.098  46.196   0.255   10.45    8       48.3       49.2
   29   2   3   1 24.102  48.204   0.265    9.49    8       21.0        8.4
   30   3   2   1 24.102  48.204   0.265    9.49    8        4.5        0.4
   31   2   0   6 24.371  48.743   0.268    9.25    8       19.3        6.9
   32   1   0   7 24.797  49.593   0.272    8.89    8       76.5      105.1
   33   1   3   4 25.033  50.066   0.275    8.7     8       23.6        9.8
   34   3   1   4 25.033  50.066   0.275    8.7     8       24.2       10.3
   35   2   3   3 26.091  52.183   0.285    7.92    8       68.4       74.8
   36   3   2   3 26.091  52.183   0.285    7.92    8        1.0        0.0
   37   3   0   5 26.311  52.623   0.288    7.77    8       93.1      136.0
   38   4   0   0 26.647  53.294   0.291    7.55    4      138.0      145.0
   39   0   0   8 27.508  55.015   0.3      7.02    2       18.9        1.3
   40   4   0   2 27.588  55.177   0.301    6.98    8       15.2        3.2
   41   1   4   1 27.767  55.535   0.302    6.87    8       35.6       17.6
   42   4   1   1 27.767  55.535   0.302    6.87    8        6.1        0.5
   43   2   2   6 28.011  56.022   0.305    6.74    8       22.5        6.9
   44   1   2   7 28.397  56.795   0.309    6.53    8       32.1       13.6
   45   2   1   7 28.397  56.795   0.309    6.53    8       30.2       12.0
   46   3   3   0 28.405  56.809   0.309    6.53    4       95.9       60.6
   47   1   1   8 29.231  58.462   0.317    6.12    8        9.0        1.0
   48   3   3   2 29.308  58.616   0.318    6.08    8       22.0        5.9
   49   1   4   3 29.582  59.164   0.32     5.96    8       12.0        1.7
   50   4   1   3 29.582  59.164   0.32     5.96    8       17.6        3.7
   51   1   3   6 29.715  59.43    0.322    5.9     8      109.1      141.5
   52   3   1   6 29.715  59.43    0.322    5.9     8      108.2      139.4
   53   2   3   5 29.785  59.57    0.322    5.87    8       95.8      108.7
   54   3   2   5 29.785  59.57    0.322    5.87    8       58.1       40.0
   55   2   4   0 30.094  60.189   0.325    5.73    4      163.7      154.9
   56   4   2   0 30.094  60.189   0.325    5.73    4      100.6       58.5
   57   4   0   4 30.295  60.59    0.327    5.65    8       81.9       76.4
   58   2   0   8 30.892  61.785   0.333    5.41    8       42.6       19.8
   59   2   4   2 30.967  61.935   0.334    5.38    8       66.5       47.9
   60   4   2   2 30.967  61.935   0.334    5.38    8       18.8        3.8
   61   3   0   7 31.722  63.444   0.341    5.1     8       73.8       56.1
   62   3   3   4 31.924  63.847   0.343    5.03    8        0.5        0.0
   63   1   0   9 32.111  64.222   0.345    4.97    8        2.9        0.1
   64   1   4   5 33.026  66.052   0.354    4.68    8        7.9        0.6
   65   4   1   5 33.026  66.052   0.354    4.68    8       57.2       30.9
   66   2   4   4 33.508  67.015   0.358    4.54    8       61.9       35.0
   67   4   2   4 33.508  67.015   0.358    4.54    8       84.7       65.6
   68   2   2   8 34.074  68.148   0.364    4.38    8       49.7       21.8
   69   3   4   1 34.303  68.607   0.366    4.32    8       25.2        5.5
   70   4   3   1 34.303  68.607   0.366    4.32    8       30.5        8.1
   71   5   0   1 34.303  68.607   0.366    4.32    8       11.2        1.1
   72   4   0   6 34.52   69.039   0.368    4.26    8       13.8        1.6
   73   2   3   7 34.863  69.727   0.371    4.18    8       62.6       33.0
   74   3   2   7 34.863  69.727   0.371    4.18    8       36.5       11.2
   75   1   5   0 34.87   69.74    0.371    4.18    4       25.9        2.8
   76   5   1   0 34.87   69.74    0.371    4.18    4       65.2       17.9
   77   1   2   9 35.235  70.469   0.374    4.09    8       37.4       11.5
   78   2   1   9 35.235  70.469   0.374    4.09    8       30.7        7.8
   79   0   0  10 35.263  70.527   0.375    4.08    2       90.1       16.7
   80   1   3   8 35.61   71.22    0.378    4.0     8        0.7        0.0
   81   3   1   8 35.61   71.22    0.378    4.0     8       68.3       37.7
   82   1   5   2 35.68   71.36    0.379    3.99    8       55.6       24.9
   83   5   1   2 35.68   71.36    0.379    3.99    8        5.2        0.2
   84   3   4   3 35.927  71.854   0.381    3.93    8       13.6        1.5
   85   4   3   3 35.927  71.854   0.381    3.93    8       18.5        2.7
   86   5   0   3 35.927  71.854   0.381    3.93    8       15.9        2.0
   87   3   3   6 36.047  72.095   0.382    3.91    8       98.3       76.2
   88   1   1  10 36.778  73.556   0.389    3.76    8       82.3       51.4
   89   2   5   1 37.341  74.681   0.394    3.66    8       17.4        2.2
   90   5   2   1 37.341  74.681   0.394    3.66    8        4.8        0.2
   91   2   4   6 37.549  75.099   0.396    3.62    8       31.7        7.3
   92   4   2   6 37.549  75.099   0.396    3.62    8        8.5        0.5
   93   1   4   7 37.882  75.764   0.399    3.56    8       55.1       21.8
   94   4   1   7 37.882  75.764   0.399    3.56    8       44.7       14.4
   95   1   5   4 38.068  76.136   0.4      3.53    8        0.2        0.0
   96   5   1   4 38.068  76.136   0.4      3.53    8       19.6        2.7
   97   3   0   9 38.241  76.482   0.402    3.5     8       11.9        1.0
   98   2   0  10 38.269  76.538   0.402    3.5     8       33.3        7.8
   99   2   5   3 38.914  77.827   0.408    3.4     8        6.3        0.3
  100   5   2   3 38.914  77.827   0.408    3.4     8       18.1        2.3
  101   3   4   5 39.092  78.184   0.409    3.38    8       72.5       35.8
  102   4   3   5 39.092  78.184   0.409    3.38    8        9.8        0.7
  103   5   0   5 39.092  78.184   0.409    3.38    8       45.0       13.8
  104   4   4   0 39.365  78.73    0.412    3.34    4      119.9       48.4
  105   4   0   8 40.075  80.15    0.418    3.25    8       72.3       34.2
  106   4   4   2 40.142  80.284   0.418    3.24    8       33.6        7.4
  107   1   0  11 40.157  80.315   0.419    3.24    8       25.3        4.2
  108   3   5   0 40.827  81.654   0.424    3.16    4        5.3        0.1
  109   5   3   0 40.827  81.654   0.424    3.16    4       70.8       15.9
  110   2   3   9 41.174  82.347   0.427    3.12    8        5.8        0.2
  111   3   2   9 41.174  82.347   0.427    3.12    8       22.8        3.3
  112   2   2  10 41.201  82.402   0.428    3.12    8        6.6        0.3
  113   3   3   8 41.531  83.063   0.43     3.08    8       30.2        5.7
  114   3   5   2 41.598  83.196   0.431    3.08    8       30.0        5.6
  115   5   3   2 41.598  83.196   0.431    3.08    8       34.8        7.5
  116   1   5   6 41.949  83.898   0.434    3.04    8       53.7       17.7
  117   5   1   6 41.949  83.898   0.434    3.04    8       77.5       36.8
  118   2   5   5 42.009  84.019   0.434    3.04    8       61.3       23.1
  119   5   2   5 42.009  84.019   0.434    3.04    8       37.7        8.7
  120   6   0   0 42.278  84.557   0.437    3.01    4      104.5       33.2
  121   4   4   4 42.454  84.907   0.438    3.0     8       61.9       23.2
  122   1   3  10 42.65   85.3     0.44     2.98    8      107.7       69.8
  123   3   1  10 42.65   85.3     0.44     2.98    8      104.3       65.5
  124   2   4   8 42.979  85.957   0.443    2.96    8       22.0        2.9
  125   4   2   8 42.979  85.957   0.443    2.96    8       97.2       56.4
  126   6   0   2 43.045  86.09    0.443    2.95    8       51.6       15.9
  127   1   2  11 43.06   86.12    0.443    2.95    8        9.8        0.6
  128   2   1  11 43.06   86.12    0.443    2.95    8       44.8       12.0
  129   1   6   1 43.193  86.385   0.444    2.94    8        4.4        0.1
  130   6   1   1 43.193  86.385   0.444    2.94    8       36.8        8.0
  131   3   4   7 43.717  87.433   0.449    2.9     8       33.3        6.5
  132   4   3   7 43.717  87.433   0.449    2.9     8       52.5       16.1
  133   5   0   7 43.717  87.433   0.449    2.9     8       25.3        3.7
  134   0   0  12 43.852  87.705   0.45     2.89    2       40.9        2.4
  135   3   5   4 43.897  87.795   0.45     2.89    8       22.2        2.9
  136   5   3   4 43.897  87.795   0.45     2.89    8        9.1        0.5
  137   1   4   9 44.066  88.132   0.451    2.88    8        6.2        0.2
  138   4   1   9 44.066  88.132   0.451    2.88    8       11.6        0.8
  139   1   6   3 44.722  89.443   0.457    2.84    8       37.2        7.9
  140   6   1   3 44.722  89.443   0.457    2.84    8       35.4        7.2


  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   0   0   2   6.631  13.261  6.671        470.0     30.4     30.7     5.6
    2   1   0   1   7.245  14.49   6.10784       24.9      1.6      1.6     5.6
    3   1   1   0   9.124  18.247  4.85782       73.8      4.8      4.8     5.6
    4   1   1   2  11.312  22.624  3.92696      531.5     34.4     34.5     5.6
    5   1   0   3  11.907  23.814  3.73334      355.6     23.0     23.1     5.6
    6   2   0   0  12.958  25.917  3.435       1544.8    100.0    100.0     5.6
    7   0   0   4  13.352  26.704  3.3355       359.8     23.3     23.3     5.6
    8   2   0   2  14.609  29.219  3.05392      290.1     18.8     18.7     5.6
    9   2   1   1  14.908  29.817  2.994        251.2     16.3     16.2     5.6
   10   1   2   3  17.741  35.483  2.52781      146.6      9.5      9.4     5.7
   11   1   0   5  18.04   36.08   2.48736      223.6     14.5     14.3     5.7
   12   2   2   0  18.489  36.979  2.42891      210.9     13.7     13.5     5.7
   13   2   0   4  18.778  37.555  2.39296      192.8     12.5     12.4     5.7
   14   2   2   2  19.724  39.449  2.28234      122.4      7.9      7.8     5.7
   15   0   0   6  20.267  40.535  2.22367      102.6      6.6      6.6     5.7
   16   3   1   0  20.767  41.533  2.17248      377.9     24.5     24.1     5.7
   17   1   3   2  21.894  43.788  2.06571      138.7      9.0      8.8     5.7
   18   3   0   3  22.231  44.462  2.03595      179.2     11.6     11.4     5.7
   19   1   1   6  22.394  44.787  2.0219       103.9      6.7      6.6     5.7
   20   2   1   5  22.479  44.958  2.01463      285.8     18.5     18.2     5.7
   21   2   2   4  23.098  46.196  1.96348       49.2      3.2      3.1     5.7
   22   1   0   7  24.797  49.593  1.83663      105.1      6.8      6.6     5.7
   23   3   1   4  25.033  50.066  1.82041       20.0      1.3      1.3     5.7
   24   2   3   3  26.091  52.183  1.75142       74.8      4.8      4.7     5.8
   25   3   0   5  26.311  52.623  1.7378       136.0      8.8      8.6     5.8
   26   4   0   0  26.647  53.294  1.7175       145.0      9.4      9.1     5.8
   27   1   4   1  27.767  55.535  1.65338       18.1      1.2      1.1     5.8
   28   3   3   0  28.405  56.809  1.61927       86.2      5.6      5.4     5.8
   29   1   3   6  29.715  59.43   1.55396      280.9     18.2     17.5     5.8
   30   2   3   5  29.785  59.57   1.55065      148.8      9.6      9.3     5.8
   31   2   4   0  30.094  60.189  1.53618      213.4     13.8     13.3     5.8
   32   4   0   4  30.295  60.59   1.52696       76.4      4.9      4.8     5.8
   33   2   0   8  30.892  61.785  1.50027       19.8      1.3      1.2     5.8
   34   2   4   2  30.967  61.935  1.497         51.8      3.4      3.2     5.8
   35   3   0   7  31.722  63.444  1.46496       56.1      3.6      3.5     5.9
   36   4   1   5  33.026  66.052  1.41332       30.9      2.0      1.9     5.9
   37   4   2   4  33.508  67.015  1.39531      100.7      6.5      6.2     5.9
   38   2   2   8  34.074  68.148  1.37486       21.8      1.4      1.3     5.9
   39   2   3   7  34.863  69.727  1.34753       64.9      4.2      4.0     5.9
   40   0   0  10  35.263  70.527  1.3342        36.0      2.3      2.2     5.9
   41   3   1   8  35.61   71.22   1.3229        37.7      2.4      2.3     5.9
   42   1   5   2  35.68   71.36   1.32065       25.1      1.6      1.5     5.9
   43   3   3   6  36.047  72.095  1.30899       76.2      4.9      4.7     5.9
   44   1   1  10  36.778  73.556  1.28656       51.4      3.3      3.1     6.0
   45   1   4   7  37.882  75.764  1.25446       36.2      2.3      2.2     6.0
   46   3   4   5  39.092  78.184  1.22157       50.2      3.2      3.0     6.0
   47   4   4   0  39.365  78.73   1.21446       48.4      3.1      2.9     6.0
   48   4   0   8  40.075  80.15   1.19648       34.2      2.2      2.1     6.0
   49   5   3   0  40.827  81.654  1.1782        15.9      1.0      1.0     6.1
   50   5   1   6  41.949  83.898  1.15231       54.6      3.5      3.3     6.1
   51   2   5   5  42.009  84.019  1.15095       31.8      2.1      1.9     6.1
   52   6   0   0  42.278  84.557  1.145         33.2      2.1      2.0     6.1
   53   4   4   4  42.454  84.907  1.14117       23.2      1.5      1.4     6.1
   54   1   3  10  42.65   85.3    1.13692      135.2      8.8      8.0     6.1
   55   4   2   8  42.979  85.957  1.1299        59.3      3.8      3.5     6.1
   56   6   0   2  43.045  86.09   1.1285        28.4      1.8      1.7     6.1
   57   4   3   7  43.717  87.433  1.11458       26.3      1.7      1.6     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)