Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

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          ***      W W W - X R A Y P O L       ***
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KALININITE

3, at 0.001 GPa, f-sulphospinelides, g-kalininite

ZnCr(2)S(4)


Cubic  * Fd3m  Z = 8

*Fd3m

24 .8 .1907

Ref.Str.:

         Wittlinger J., Werner S., Schulz H. (1997)

         * Phys. Chem. Minerals, 24, 597-600

Reserv:

         See U(ij) in the original.  N.A.D.

                   Initial data from BDM-file 

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

             a =   9.9736   alpha =   90.0 
             b =   9.9736   beta  =   90.0 
             c =   9.9736   gamma =   90.0 

    Unit cell volume (cub. angs.) =   992.1 

    Molar volume ( cub.cm/mol.) =    74.7 

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

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

   1 0.125   0.125   0.125    0.0    Zn    = 1.00
   2 0.5     0.5     0.5      0.0    Cr    = 1.00
   3 0.2596  0.2596  0.2596   0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.125      0.125      0.125 
     2       2     0.5        0.5        0.5   
     3       3     0.2596     0.2596     0.2596
     4       1     0.875      0.875      0.875 
     5       3     0.7404     0.7404     0.7404
     6       1     0.375      0.875      0.375 
     7       1     0.625      0.125      0.625 
     8       1     0.375      0.375      0.875 
     9       2     0.0        0.25       0.75  
    10       2     0.25       0.75       0.0   
    11       2     0.75       0.0        0.25  
    12       3     0.2404     0.0096     0.5096
    13       3     0.4904     0.9904     0.7596
    14       3     0.5096     0.2404     0.0096
    15       1     0.625      0.625      0.125 
    16       1     0.875      0.375      0.375 
    17       1     0.125      0.625      0.625 
    18       3     0.7596     0.4904     0.9904
    19       3     0.0096     0.5096     0.2404
    20       3     0.9904     0.7596     0.4904
    21       2     0.0        0.75       0.25  
    22       2     0.75       0.25       0.0   
    23       2     0.25       0.0        0.75  
    24       3     0.2404     0.5096     0.0096
    25       3     0.9904     0.4904     0.7596
    26       3     0.0096     0.2404     0.5096
    27       3     0.7596     0.9904     0.4904
    28       3     0.5096     0.0096     0.2404
    29       3     0.4904     0.7596     0.9904
    30       2     0.25       0.25       0.5   
    31       2     0.25       0.5        0.25  
    32       2     0.0        0.5        0.0   
    33       2     0.75       0.5        0.75  
    34       2     0.0        0.0        0.5   
    35       2     0.5        0.25       0.25  
    36       2     0.5        0.0        0.0   
    37       2     0.5        0.75       0.75  
    38       2     0.75       0.75       0.5   
    39       3     0.4904     0.4904     0.2596
    40       3     0.0096     0.7404     0.0096
    41       3     0.7596     0.2596     0.7596
    42       3     0.5096     0.7404     0.5096
    43       3     0.7596     0.7596     0.2596
    44       3     0.7404     0.0096     0.0096
    45       3     0.2596     0.7596     0.7596
    46       3     0.7404     0.5096     0.5096
    47       3     0.9904     0.9904     0.2596
    48       3     0.0096     0.0096     0.7404
    49       3     0.4904     0.2596     0.4904
    50       3     0.2404     0.7404     0.2404
    51       3     0.9904     0.2596     0.9904
    52       3     0.2404     0.2404     0.7404
    53       3     0.2596     0.4904     0.4904
    54       3     0.7404     0.2404     0.2404
    55       3     0.2596     0.9904     0.9904
    56       3     0.5096     0.5096     0.7404


X-ray density (g/cm cub.)   =      3.98

MU (1/cm) =     763.811    Mass attenuation coefficient (cm**2/g) =    191.731

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

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

    1    Zn                  3.18         4
                                                 2.3248       3
                                                 2.3248       3
                                                 2.3248       3
                                                 2.3248       3
    2    Cr                  3.18         6
                                                 2.4017       3
                                                 2.4017       3
                                                 2.4017       3
                                                 2.4017       3
                                                 2.4017       3
                                                 2.4017       3
    3    S                   4.368       12
                                                 3.5314       3
                                                 3.5314       3
                                                 3.5314       3
                                                 3.5314       3
                                                 3.5314       3
                                                 3.5314       3
                                                 3.256        3
                                                 3.7964       3
                                                 3.256        3
                                                 3.7964       3
                                                 3.256        3
                                                 3.7964       3

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.78892(angs.):

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

    1   1   1   1  8.936  17.872   0.087   79.95    8       59.3      228.8
    2   2   2   0 14.694  29.389   0.142   28.26   12      217.3     1627.1
    3   3   1   0 16.475  32.951   0.159   22.1    24        0.0        0.0
    4   1   1   3 17.304  34.608   0.166   19.86   24      288.0     4015.2
    5   2   2   2 18.1    36.199   0.174   18.0     8       64.2       60.4
    6   4   0   0 21.022  42.045   0.201   12.92    6      442.7     1543.3
    7   3   3   1 23.012  46.023   0.219   10.54   24       42.3       45.9
    8   2   2   4 26.063  52.125   0.246    7.94   24      176.6      603.9
    9   1   1   5 27.775  55.551   0.26     6.87   24      318.8     1702.1
   10   3   3   3 27.775  55.551   0.26     6.87    8      172.9      166.8
   11   4   4   0 30.486  60.971   0.284    5.57   12      698.7     3315.5
   12   5   3   0 31.529  63.059   0.292    5.17   24        0.0        0.0
   13   5   3   1 32.044  64.088   0.297    4.99   48       27.8       18.8
   14   4   4   2 32.554  65.108   0.301    4.82   24       16.3        3.1
   15   6   2   0 34.555  69.111   0.317    4.25   24      149.2      231.0
   16   3   3   5 36.022  72.043   0.329    3.91   24      218.9      457.4
   17   2   2   6 36.505  73.009   0.333    3.82   24       29.3        8.0
   18   4   4   4 38.414  76.828   0.347    3.48    8      310.7      272.8
   19   7   1   0 39.357  78.714   0.354    3.34   24        0.0        0.0
   20   1   1   7 39.826  79.653   0.358    3.28   24       39.5       12.5
   21   5   5   1 39.826  79.653   0.358    3.28   24       83.0       55.1
   22   6   4   2 42.154  84.308   0.375    3.02   48      156.3      360.5
   23   5   5   3 43.54   87.081   0.385    2.91   24      250.2      445.0
   24   7   3   1 43.54   87.081   0.385    2.91   48      137.0      267.0
   25   8   0   0 45.845  91.691   0.401    2.79    6      556.8      527.6
   26   3   3   7 47.23   94.46    0.41     2.75   24       91.7       56.3
   27   4   4   6 47.693  95.385   0.413    2.74   24       13.2        1.2
   28   2   2   8 49.551  99.102   0.425    2.73   24      136.2      123.5
   29   6   6   0 49.551  99.102   0.425    2.73   12      163.6       89.0
   30   7   5   0 50.487 100.974   0.431    2.74   24        0.0        0.0
   31   5   5   5 50.957 101.914   0.434    2.74    8      285.4      181.7
   32   7   5   1 50.957 101.914   0.434    2.74   48      175.2      410.9
   33   6   6   2 51.429 102.858   0.437    2.75   24       27.0        4.9
   34   8   4   0 53.336 106.671   0.448    2.82   24      255.5      448.5
   35   1   1   9 54.79  109.581   0.457    2.89   24       71.8       36.4
   36   7   5   3 54.79  109.581   0.457    2.89   48       30.9       13.4
   37   8   4   2 55.281 110.562   0.459    2.92   48       25.8        9.4
   38   6   6   4 57.278 114.555   0.47     3.07   24       94.6       66.9
   39   9   3   0 58.299 116.599   0.476    3.16   24        0.0        0.0
   40   9   3   1 58.817 117.634   0.478    3.21   48      215.9      729.2
   41   4   4   8 61.487 122.974   0.491    3.52   24      473.3     1920.9
   42   3   3   9 63.168 126.336   0.499    3.76   24       23.1        4.9
   43   5   5   7 63.168 126.336   0.499    3.76   24       11.3        1.2
   44   7   7   1 63.168 126.336   0.499    3.76   24       77.9       55.6
   45   8   6   2 66.147 132.295   0.511    4.3    48      105.8      234.3
   46  10   2   0 66.147 132.295   0.511    4.3    24      129.2      174.8
   47   7   7   3 68.077 136.154   0.519    4.73   24       58.1       38.9
   48   9   5   1 68.077 136.154   0.519    4.73   48      247.1     1408.3
   49   2   2  10 68.75  137.501   0.521    4.9    24       20.9        5.2
   50   6   6   6 68.75  137.501   0.521    4.9     8       22.2        2.0


  X-ray diffraction powder data (I)...X-Ray wave length =  1.78892 (angs.):

  No   H   K   L   Theta 2*Theta    d           I int   I int.n.  I p.h.n.   H(Si)
                    ( degree )   (angstrem)     *100                         *100

    1   1   1   1   8.936  17.872  5.75826      228.8      5.7      5.8     5.6
    2   2   2   0  14.694  29.389  3.5262      1627.1     40.5     40.7     5.6
    3   1   1   3  17.304  34.608  3.00715     4015.2    100.0    100.0     5.7
    4   2   2   2  18.1    36.199  2.87913       60.4      1.5      1.5     5.7
    5   4   0   0  21.022  42.045  2.4934      1543.3     38.4     38.2     5.7
    6   3   3   1  23.012  46.023  2.2881        45.9      1.1      1.1     5.7
    7   2   2   4  26.063  52.125  2.03585      603.9     15.0     14.8     5.8
    8   1   1   5  27.775  55.551  1.91942     1868.9     46.5     45.5     5.8
    9   4   4   0  30.486  60.971  1.7631      3315.5     82.6     80.1     5.8
   10   6   2   0  34.555  69.111  1.57696      231.0      5.8      5.5     5.9
   11   3   3   5  36.022  72.043  1.52096      457.4     11.4     10.8     5.9
   12   4   4   4  38.414  76.828  1.43957      272.8      6.8      6.4     6.0
   13   5   5   1  39.826  79.653  1.39658       67.6      1.7      1.6     6.0
   14   6   4   2  42.154  84.308  1.33278      360.5      9.0      8.3     6.1
   15   5   5   3  43.54   87.081  1.29845      712.0     17.7     16.3     6.1
   16   8   0   0  45.845  91.691  1.2467       527.6     13.1     11.9     6.2
   17   3   3   7  47.23   94.46   1.21847       56.3      1.4      1.3     6.3
   18   2   2   8  49.551  99.102  1.1754       212.5      5.3      4.7     6.4
   19   7   5   1  50.957 101.914  1.15165      592.7     14.8     12.9     6.5
   20   8   4   0  53.336 106.671  1.11508      448.5     11.2      9.6     6.6
   21   1   1   9  54.79  109.581  1.09474       49.8      1.2      1.1     6.7
   22   6   6   4  57.278 114.555  1.06319       66.9      1.7      1.4     6.9
   23   9   3   1  58.817 117.634  1.04552      729.2     18.2     14.7     7.0
   24   4   4   8  61.487 122.974  1.01793     1920.9     47.8     37.4     7.2
   25   7   7   1  63.168 126.336  1.00238       61.7      1.5      1.2     7.4
   26   8   6   2  66.147 132.295  0.97799      409.1     10.2      7.3     7.9
   27   9   5   1  68.077 136.154  0.96418     1447.2     36.0     24.8     8.2

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)