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

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CATTIERITE

4, t-pyrite, g-pyrite, at 19 bar

CoS(2)


Cubic  P a3  Z = 4

R =0.045          NR =709

25 .3 .1996

Ref.Str.:

         Fujii T., Yoshida A., Tanaka K., Marumo F., Noda Y. (1986)

         * Mineral. J. (Japan), 13, 4, 202-211

Reserv:

         There U(iJ) in the article. D.T.N.

                   Initial data from BDM-file 

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

             a =   5.5068   alpha =   90.0 
             b =   5.5068   beta  =   90.0 
             c =   5.5068   gamma =   90.0 

    Unit cell volume (cub. angs.) =   166.99

    Molar volume ( cub.cm/mol.) =    25.15

  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 0.3896  0.3896  0.3896   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     0.3896     0.3896     0.3896
     3       2     0.6104     0.6104     0.6104
     4       1     0.5        0.0        0.5   
     5       2     0.1104     0.6104     0.8896
     6       2     0.8896     0.3896     0.1104
     7       1     0.5        0.5        0.0   
     8       2     0.1104     0.8896     0.3896
     9       2     0.8896     0.1104     0.6104
    10       1     0.0        0.5        0.5   
    11       2     0.3896     0.1104     0.8896
    12       2     0.6104     0.8896     0.1104


X-ray density (g/cm cub.)   =      4.89

MU (1/cm) =     489.915    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
                                                 2.3113       2
                                                 2.3113       2
                                                 2.3113       2
                                                 2.3113       2
                                                 2.3113       2
                                                 2.3113       2
    2    S                   4.368       13
                                                 2.106        2
                                                 3.3799       2
                                                 3.3799       2
                                                 3.1536       2
                                                 3.1536       2
                                                 3.1536       2
                                                 3.1536       2
                                                 3.3799       2
                                                 3.3799       2
                                                 3.1536       2
                                                 3.1536       2
                                                 3.3799       2
                                                 3.3799       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 16.34   32.68    0.157   22.49    8       45.6     1339.2
    2   2   0   0 18.957  37.914   0.182   16.26    6      103.9     3777.1
    3   2   1   0 21.297  42.594   0.203   12.55   12       55.5     1660.8
    4   1   1   2 23.445  46.89    0.222   10.1    24       40.8     1444.4
    5   2   2   0 27.349  54.699   0.257    7.12   12       79.2     1919.7
    6   2   2   1 29.162  58.325   0.272    6.15   24        8.7       40.2
    7   1   1   3 32.596  65.192   0.301    4.81   24       91.6     3469.9
    8   2   2   2 34.241  68.481   0.315    4.33    8       69.4      599.4
    9   2   3   0 35.848  71.697   0.327    3.95   12       59.4      599.7
   10   1   2   3 37.427  74.854   0.34     3.64   24       20.9      136.4
   11   3   2   1 37.427  74.854   0.34     3.64   24       44.8      630.1
   12   4   0   0 40.52   81.04    0.363    3.19    6        1.6        0.2
   13   2   2   3 42.045  84.089   0.374    3.03   24       10.2       26.9
   14   4   1   0 42.045  84.089   0.374    3.03   12       14.9       28.9
   15   1   1   4 43.561  87.122   0.385    2.91   24       11.3       31.9


  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  16.34   32.68   3.17935     1339.2     35.5     35.6     5.6
    2   2   0   0  18.957  37.914  2.7534      3777.1    100.0    100.0     5.7
    3   2   1   0  21.297  42.594  2.46272     1660.8     44.0     43.8     5.7
    4   1   1   2  23.445  46.89   2.24814     1444.4     38.2     37.9     5.7
    5   2   2   0  27.349  54.699  1.94695     1919.7     50.8     49.9     5.8
    6   2   2   1  29.162  58.325  1.8356        40.2      1.1      1.0     5.8
    7   1   1   3  32.596  65.192  1.66036     3469.9     91.9     88.8     5.9
    8   2   2   2  34.241  68.481  1.58968      599.4     15.9     15.2     5.9
    9   2   3   0  35.848  71.697  1.52731      599.7     15.9     15.2     5.9
   10   3   2   1  37.427  74.854  1.47175      766.6     20.3     19.3     6.0
   11   4   1   0  42.045  84.089  1.3356        55.8      1.5      1.4     6.1

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)