Institute of Experimental Mineralogy
                 Russian Academy of Sciences
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           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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CATTIERITE

1, t-pyrite, g-pyrite

CoS(2)


Cubic  P a3  Z = 4

Pa3

27 .4 .1992

Ref.Str.:

         Wyckoff R.W.G. (1964)

         * Crystal Structures, 1, 346-348

                   Initial data from BDM-file 

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

             a =   5.524    alpha =   90.0 
             b =   5.524    beta  =   90.0 
             c =   5.524    gamma =   90.0 

    Unit cell volume (cub. angs.) =   168.56

    Molar volume ( cub.cm/mol.) =    25.38

  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    Co    = 1.00
   2 0.389   0.389   0.389    0.0    S     = 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     0.389      0.389      0.389 
     3       2     0.611      0.611      0.611 
     4       1     0.5        0.0        0.5   
     5       2     0.111      0.611      0.889 
     6       2     0.889      0.389      0.111 
     7       1     0.5        0.5        0.0   
     8       2     0.111      0.889      0.389 
     9       2     0.889      0.111      0.611 
    10       1     0.0        0.5        0.5   
    11       2     0.389      0.111      0.889 
    12       2     0.611      0.889      0.111 


X-ray density (g/cm cub.)   =      4.85

MU (1/cm) =     485.353    Mass attenuation coefficient (cm**2/g) =    100.129

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

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

    1    Co                  3.12         6
                                                 2.3172       2
                                                 2.3172       2
                                                 2.3172       2
                                                 2.3172       2
                                                 2.3172       2
                                                 2.3172       2
    2    S                   4.368       13
                                                 2.1241       2
                                                 3.3898       2
                                                 3.3898       2
                                                 3.1602       2
                                                 3.1602       2
                                                 3.1602       2
                                                 3.1602       2
                                                 3.3898       2
                                                 3.3898       2
                                                 3.1602       2
                                                 3.1602       2
                                                 3.3898       2
                                                 3.3898       2

  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 16.288  32.575   0.157   22.65    8       46.0     1349.2
    2   2   0   0 18.896  37.791   0.181   16.37    6      103.3     3691.7
    3   2   1   0 21.227  42.455   0.202   12.64   12       55.9     1666.5
    4   1   1   2 23.368  46.735   0.222   10.18   24       40.9     1440.7
    5   2   2   0 27.257  54.514   0.256    7.17   12       79.1     1894.0
    6   2   2   1 29.063  58.126   0.272    6.2    24        8.4       37.1
    7   1   1   3 32.482  64.964   0.3      4.85   24       92.0     3464.5
    8   2   2   2 34.119  68.238   0.314    4.37    8       69.5      593.9
    9   2   3   0 35.72   71.439   0.326    3.98   12       59.2      588.6
   10   1   2   3 37.291  74.581   0.339    3.67   24       21.4      142.4
   11   3   2   1 37.291  74.581   0.339    3.67   24       44.5      614.4
   12   4   0   0 40.368  80.735   0.362    3.21    6        1.2        0.1
   13   2   2   3 41.884  83.768   0.373    3.05   24        9.7       24.3
   14   4   1   0 41.884  83.768   0.373    3.05   12       14.4       26.6
   15   1   1   4 43.391  86.783   0.384    2.93   24       10.9       29.2
   16   3   3   1 44.895  89.789   0.395    2.83   24       47.3      536.0


  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  16.288  32.575  3.18928     1349.2     36.5     36.7     5.6
    2   2   0   0  18.896  37.791  2.762       3691.7    100.0    100.0     5.7
    3   2   1   0  21.227  42.455  2.47041     1666.5     45.1     44.9     5.7
    4   1   1   2  23.368  46.735  2.25516     1440.7     39.0     38.7     5.7
    5   2   2   0  27.257  54.514  1.95303     1894.0     51.3     50.3     5.8
    6   2   2   1  29.063  58.126  1.84133       37.1      1.0      1.0     5.8
    7   1   1   3  32.482  64.964  1.66555     3464.5     93.8     90.7     5.9
    8   2   2   2  34.119  68.238  1.59464      593.9     16.1     15.5     5.9
    9   2   3   0  35.72   71.439  1.53208      588.6     15.9     15.2     5.9
   10   3   2   1  37.291  74.581  1.47635      756.8     20.5     19.5     6.0
   11   4   1   0  41.884  83.768  1.33977       50.9      1.4      1.3     6.1
   12   3   3   1  44.895  89.789  1.26729      536.0     14.5     13.3     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)