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

                            ***

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

2, t-pyrite, g-laurite

RuS(2)


Cubic  P a3  Z = 4

R =0.021          NR =573

1 .3 .1993

Ref.Str.:

         Lutz H.D., Muller B., Schmidt Th., Stingl Th. (1993)

         * Acta Cryst., C 46, 2003-2005

Reserv:

         In original - pyrite[3].    D.T.N.

                   Initial data from BDM-file 

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

             a =   5.6106   alpha =   90.0 
             b =   5.6106   beta  =   90.0 
             c =   5.6106   gamma =   90.0 

    Unit cell volume (cub. angs.) =   176.62

    Molar volume ( cub.cm/mol.) =    26.6 

  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    Ru    = 1.00
   2 0.3883  0.3883  0.3883   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     0.3883     0.3883     0.3883
     3       2     0.6117     0.6117     0.6117
     4       1     0.5        0.0        0.5   
     5       2     0.1117     0.6117     0.8883
     6       2     0.8883     0.3883     0.1117
     7       1     0.5        0.5        0.0   
     8       2     0.1117     0.8883     0.3883
     9       2     0.8883     0.1117     0.6117
    10       1     0.0        0.5        0.5   
    11       2     0.3883     0.1117     0.8883
    12       2     0.6117     0.8883     0.1117


X-ray density (g/cm cub.)   =      6.21

MU (1/cm) =    1361.398    Mass attenuation coefficient (cm**2/g) =    219.21 

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

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

    1    Ru                  2.928        6
                                                 2.352        2
                                                 2.352        2
                                                 2.352        2
                                                 2.352        2
                                                 2.352        2
                                                 2.352        2
    2    S                   4.368       13
                                                 2.171        2
                                                 3.4423       2
                                                 3.4423       2
                                                 3.2059       2
                                                 3.2059       2
                                                 3.2059       2
                                                 3.2059       2
                                                 3.4423       2
                                                 3.4423       2
                                                 3.2059       2
                                                 3.2059       2
                                                 3.4423       2
                                                 3.4423       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 16.029  32.059   0.154   23.45    8      106.5     6817.7
    2   2   0   0 18.593  37.186   0.178   16.96    6      160.9     8449.8
    3   2   1   0 20.884  41.769   0.199   13.11   12       56.7     1619.9
    4   1   1   2 22.986  45.972   0.218   10.56   24       41.4     1392.1
    5   2   2   0 26.803  53.605   0.252    7.45   12      131.2     4932.8
    6   2   2   1 28.572  57.145   0.267    6.44   24        8.1       32.7
    7   1   1   3 31.921  63.842   0.296    5.03   24      141.9     7802.1
    8   2   2   2 33.522  67.044   0.309    4.53    8      118.2     1622.5
    9   2   3   0 35.086  70.172   0.321    4.12   12       59.3      557.3
   10   1   2   3 36.62   73.24    0.333    3.79   24       22.3      144.5
   11   3   2   1 36.62   73.24    0.333    3.79   24       44.4      576.3
   12   4   0   0 39.62   79.24    0.356    3.3     6       46.9      139.5
   13   2   2   3 41.096  82.191   0.367    3.13   24        9.2       20.5
   14   4   1   0 41.096  82.191   0.367    3.13   12       13.9       23.1
   15   1   1   4 42.561  85.122   0.378    2.99   24       10.4       25.1
   16   3   3   1 44.02   88.04    0.388    2.88   24       92.0     1878.7


  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  16.029  32.059  3.23928     6817.7     80.7     81.1     5.6
    2   2   0   0  18.593  37.186  2.8053      8449.8    100.0    100.0     5.7
    3   2   1   0  20.884  41.769  2.50914     1619.9     19.2     19.1     5.7
    4   1   1   2  22.986  45.972  2.29052     1392.1     16.5     16.3     5.7
    5   2   2   0  26.803  53.605  1.98365     4932.8     58.4     57.3     5.8
    6   1   1   3  31.921  63.842  1.69166     7802.1     92.3     89.3     5.9
    7   2   2   2  33.522  67.044  1.61964     1622.5     19.2     18.5     5.9
    8   2   3   0  35.086  70.172  1.5561       557.3      6.6      6.3     5.9
    9   3   2   1  36.62   73.24   1.4995       720.8      8.5      8.1     6.0
   10   4   0   0  39.62   79.24   1.40265      139.5      1.7      1.6     6.0
   11   3   3   1  44.02   88.04   1.28716     1878.7     22.2     20.4     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)