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

6, at 7.19 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 =   9.7738   alpha =   90.0 
             b =   9.7738   beta  =   90.0 
             c =   9.7738   gamma =   90.0 

    Unit cell volume (cub. angs.) =   933.66

    Molar volume ( cub.cm/mol.) =    70.3 

  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 0.259   0.259   0.259    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     0.259      0.259      0.259 
     4       1     0.875      0.875      0.875 
     5       3     0.741      0.741      0.741 
     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     0.241      0.009      0.509 
    13       3     0.491      0.991      0.759 
    14       3     0.509      0.241      0.009 
    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     0.759      0.491      0.991 
    19       3     0.009      0.509      0.241 
    20       3     0.991      0.759      0.491 
    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     0.241      0.509      0.009 
    25       3     0.991      0.491      0.759 
    26       3     0.009      0.241      0.509 
    27       3     0.759      0.991      0.491 
    28       3     0.509      0.009      0.241 
    29       3     0.491      0.759      0.991 
    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     0.491      0.491      0.259 
    40       3     0.009      0.741      0.009 
    41       3     0.759      0.259      0.759 
    42       3     0.509      0.741      0.509 
    43       3     0.759      0.759      0.259 
    44       3     0.741      0.009      0.009 
    45       3     0.259      0.759      0.759 
    46       3     0.741      0.509      0.509 
    47       3     0.991      0.991      0.259 
    48       3     0.009      0.009      0.741 
    49       3     0.491      0.259      0.491 
    50       3     0.241      0.741      0.241 
    51       3     0.991      0.259      0.991 
    52       3     0.241      0.241      0.741 
    53       3     0.259      0.491      0.491 
    54       3     0.741      0.241      0.241 
    55       3     0.259      0.991      0.991 
    56       3     0.509      0.509      0.741 


X-ray density (g/cm cub.)   =      4.23

MU (1/cm) =     811.618    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
                                                 2.2684       3
                                                 2.2684       3
                                                 2.2684       3
                                                 2.2684       3
    2    Cr                  3.18         6
                                                 2.3588       3
                                                 2.3588       3
                                                 2.3588       3
                                                 2.3588       3
                                                 2.3588       3
                                                 2.3588       3
    3    S                   4.368       12
                                                 3.46         3
                                                 3.46         3
                                                 3.46         3
                                                 3.46         3
                                                 3.46         3
                                                 3.46         3
                                                 3.2068       3
                                                 3.7044       3
                                                 3.2068       3
                                                 3.7044       3
                                                 3.2068       3
                                                 3.7044       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  9.12   18.241   0.089   76.67    8       56.5      224.7
    2   2   2   0 15.002  30.003   0.145   27.04   12      215.7     1731.8
    3   3   1   0 16.822  33.644   0.162   21.12   24        0.0        0.0
    4   1   1   3 17.669  35.339   0.17    18.97   24      287.1     4306.5
    5   2   2   2 18.483  36.966   0.177   17.19    8       63.9       64.4
    6   4   0   0 21.473  42.946   0.205   12.32    6      439.5     1637.2
    7   3   3   1 23.51   47.02    0.223   10.04   24       39.3       42.6
    8   2   2   4 26.637  53.274   0.251    7.56   24      175.7      642.5
    9   1   1   5 28.394  56.788   0.266    6.54   24      312.0     1751.3
   10   3   3   3 28.394  56.788   0.266    6.54    8      175.9      185.6
   11   4   4   0 31.178  62.355   0.289    5.3    12      693.2     3506.1
   12   5   3   0 32.251  64.502   0.298    4.92   24        0.0        0.0
   13   5   3   1 32.78   65.56    0.303    4.75   48       25.8       17.4
   14   4   4   2 33.305  66.61    0.307    4.59   24       14.3        2.6
   15   6   2   0 35.366  70.732   0.324    4.06   24      148.9      247.9
   16   3   3   5 36.878  73.756   0.335    3.74   24      216.2      481.6
   17   2   2   6 37.376  74.753   0.339    3.65   24       32.4       10.5
   18   4   4   4 39.349  78.698   0.354    3.34    8      309.6      293.8
   19   7   1   0 40.325  80.649   0.362    3.21   24        0.0        0.0
   20   1   1   7 40.81   81.62    0.365    3.16   24       37.0       11.9
   21   5   5   1 40.81   81.62    0.365    3.16   24       77.6       52.4
   22   6   4   2 43.223  86.447   0.383    2.94   48      153.1      379.0
   23   5   5   3 44.664  89.328   0.393    2.85   24      244.5      468.4
   24   7   3   1 44.664  89.328   0.393    2.85   48      138.1      298.9
   25   8   0   0 47.065  94.13    0.409    2.75    6      552.8      579.2
   26   3   3   7 48.512  97.023   0.419    2.73   24       86.1       55.7
   27   4   4   6 48.996  97.992   0.422    2.73   24       11.6        1.0
   28   2   2   8 50.945 101.89    0.434    2.74   24      133.8      135.2
   29   6   6   0 50.945 101.89    0.434    2.74   12      157.8       94.1
   30   7   5   0 51.929 103.859   0.44     2.77   24        0.0        0.0
   31   5   5   5 52.425 104.849   0.443    2.78    8      276.2      194.8
   32   7   5   1 52.425 104.849   0.443    2.78   48      173.1      458.9
   33   6   6   2 52.922 105.845   0.446    2.8    24       31.5        7.6
   34   8   4   0 54.939 109.879   0.458    2.9    24      256.3      524.2
   35   1   1   9 56.486 112.972   0.466    3.0    24       67.3       37.4
   36   7   5   3 56.486 112.972   0.466    3.0    48       29.3       14.2
   37   8   4   2 57.009 114.019   0.469    3.04   48       22.7        8.6
   38   6   6   4 59.148 118.297   0.48     3.24   24       95.9       82.0
   39   9   3   0 60.25  120.5     0.485    3.36   24        0.0        0.0
   40   9   3   1 60.81  121.62    0.488    3.43   48      210.1      833.5
   41   4   4   8 63.724 127.448   0.501    3.85   24      470.4     2344.4
   42   3   3   9 65.585 131.169   0.509    4.18   24       21.1        5.1
   43   5   5   7 65.585 131.169   0.509    4.18   24       11.4        1.5
   44   7   7   1 65.585 131.169   0.509    4.18   24       73.5       62.1
   45   8   6   2 68.953 137.906   0.522    4.96   48      104.6      298.7
   46  10   2   0 68.953 137.906   0.522    4.96   24      125.3      214.2


  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   9.12   18.241  5.64291      224.7      5.2      5.3     5.6
    2   2   2   0  15.002  30.003  3.45556     1731.8     40.2     40.4     5.6
    3   1   1   3  17.669  35.339  2.94691     4306.5    100.0    100.0     5.7
    4   2   2   2  18.483  36.966  2.82145       64.4      1.5      1.5     5.7
    5   4   0   0  21.473  42.946  2.44345     1637.2     38.0     37.7     5.7
    6   2   2   4  26.637  53.274  1.99507      642.5     14.9     14.6     5.8
    7   1   1   5  28.394  56.788  1.88097     1936.9     45.0     43.9     5.8
    8   4   4   0  31.178  62.355  1.72778     3506.1     81.4     78.8     5.8
    9   6   2   0  35.366  70.732  1.54537      247.9      5.8      5.5     5.9
   10   3   3   5  36.878  73.756  1.49049      481.6     11.2     10.6     6.0
   11   4   4   4  39.349  78.698  1.41073      293.8      6.8      6.4     6.0
   12   5   5   1  40.81   81.62   1.36861       64.3      1.5      1.4     6.1
   13   6   4   2  43.223  86.447  1.30608      379.0      8.8      8.1     6.1
   14   5   5   3  44.664  89.328  1.27244      767.3     17.8     16.3     6.2
   15   8   0   0  47.065  94.13   1.22173      579.2     13.4     12.1     6.3
   16   3   3   7  48.512  97.023  1.19406       55.7      1.3      1.2     6.3
   17   2   2   8  50.945 101.89   1.15185      229.3      5.3      4.7     6.5
   18   7   5   1  52.425 104.849  1.12858      653.8     15.2     13.2     6.5
   19   8   4   0  54.939 109.879  1.09274      524.2     12.2     10.3     6.7
   20   1   1   9  56.486 112.972  1.07281       51.7      1.2      1.0     6.8
   21   6   6   4  59.148 118.297  1.04189       82.0      1.9      1.5     7.0
   22   9   3   1  60.81  121.62   1.02457      833.5     19.4     15.3     7.2
   23   4   4   8  63.724 127.448  0.99753     2344.4     54.4     41.0     7.5
   24   7   7   1  65.585 131.169  0.9823        68.8      1.6      1.2     7.8
   25   8   6   2  68.953 137.906  0.9584       512.8     11.9      8.0     8.4

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)