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

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PYRITE

11, t-pyrite, g-pyrite

Fe(S,As)(2)


Cubic  P a3  Z = 4

Pa3

10 .6 .11

Ref.Str.:

         Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M. (2007)

         * International J. Coal Geol., 71, 115-121

         R: from Dul CSA mine, North Bohemian Basin, Czech Republic.

         N.A.D.

                   Initial data from BDM-file 

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

             a =   5.429    alpha =   90.0 
             b =   5.429    beta  =   90.0 
             c =   5.429    gamma =   90.0 

    Unit cell volume (cub. angs.) =   160.01

    Molar volume ( cub.cm/mol.) =    24.1 

  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    Fe    = 1.00
   2 0.385   0.385   0.385    0.0    S     = 0.73, As    = 0.27


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.385      0.385      0.385 
     3       2     0.615      0.615      0.615 
     4       1     0.5        0.0        0.5   
     5       2     0.115      0.615      0.885 
     6       2     0.885      0.385      0.115 
     7       1     0.5        0.5        0.0   
     8       2     0.115      0.885      0.385 
     9       2     0.885      0.115      0.615 
    10       1     0.0        0.5        0.5   
    11       2     0.385      0.115      0.885 
    12       2     0.615      0.885      0.115 


X-ray density (g/cm cub.)   =      5.94

MU (1/cm) =     601.412    Mass attenuation coefficient (cm**2/g) =    101.271

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

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

    1    Fe                  3.144        6
                                                 2.269        2
                                                 2.269        2
                                                 2.269        2
                                                 2.269        2
                                                 2.269        2
                                                 2.269        2
    2   S    ,As             4.368       13
                                                 2.1628       2
                                                 3.3281       2
                                                 3.3281       2
                                                 3.085        2
                                                 3.085        2
                                                 3.085        2
                                                 3.085        2
                                                 3.3281       2
                                                 3.3281       2
                                                 3.085        2
                                                 3.085        2
                                                 3.3281       2
                                                 3.3281       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 16.581  33.161   0.16    21.79    8       30.2      620.5
    2   2   0   0 19.239  38.478   0.184   15.73    6       98.1     3547.6
    3   2   1   0 21.617  43.235   0.206   12.13   12       78.8     3530.3
    4   1   1   2 23.801  47.603   0.226    9.76   24       56.9     2964.7
    5   2   2   0 27.775  55.55    0.26     6.87   12       73.8     1752.6
    6   2   2   1 29.621  59.243   0.276    5.94   24        8.7       42.2
    7   1   1   3 33.123  66.245   0.305    4.65   24       98.3     4206.6
    8   2   2   2 34.801  69.602   0.319    4.19    8       64.8      550.4
    9   2   3   0 36.444  72.888   0.332    3.83   12       79.7     1139.6
   10   1   2   3 38.058  76.116   0.345    3.53   24       35.2      410.1
   11   3   2   1 38.058  76.116   0.345    3.53   24       58.7     1142.4
   12   4   0   0 41.225  82.451   0.368    3.11    6       30.6       68.4
   13   2   2   3 42.789  85.579   0.38     2.97   24        9.3       24.3
   14   4   1   0 42.789  85.579   0.38     2.97   12       14.9       31.1
   15   1   1   4 44.347  88.694   0.391    2.86   24       11.1       32.8


  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  16.581  33.161  3.13443      620.5     14.7     15.4     5.6
    2   2   0   0  19.239  38.478  2.7145      3547.6     84.3     87.4     5.7
    3   2   1   0  21.617  43.235  2.42792     3530.3     83.9     86.6     5.7
    4   1   1   2  23.801  47.603  2.21638     2964.7     70.5     72.3     5.7
    5   2   2   0  27.775  55.55   1.91944     1752.6     41.7     42.3     5.8
    6   2   2   1  29.621  59.243  1.80967       42.2      1.0      1.0     5.8
    7   1   1   3  33.123  66.245  1.6369      4206.6    100.0    100.0     5.9
    8   2   2   2  34.801  69.602  1.56722      550.4     13.1     13.0     5.9
    9   2   3   0  36.444  72.888  1.50573     1139.6     27.1     26.8     6.0
   10   3   2   1  38.058  76.116  1.45096     1552.6     36.9     36.2     6.0
   11   4   0   0  41.225  82.451  1.35725       68.4      1.6      1.6     6.1
   12   4   1   0  42.789  85.579  1.31673       55.5      1.3      1.3     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)