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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DIGENITE

1, td-fluorite, DF

Cu(7.2)S(4)


Cubic  F m3m  Z = 1

Fm3m

16 .5 .1989

Ref.Str.:

         G.B.Gasymov, U.G.Asadov, G.G.Guseinov, M.A.Gezalov, N.V.Belov (1978)

         * Dokl. Akad. Nauk SSSR, 239, 846-849

                   Initial data from BDM-file 

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

             a =   5.577    alpha =   90.0 
             b =   5.577    beta  =   90.0 
             c =   5.577    gamma =   90.0 

    Unit cell volume (cub. angs.) =   173.46

    Molar volume ( cub.cm/mol.) =   104.48

  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    S     = 1.00
   2 0.25    0.25    0.25     0.0    Cu    = 0.45, Cu    = 0.0 
   3 0.3333  0.3333  0.3333   0.0    Cu    = 0.11, Cu    = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.25       0.25       0.25  
     3       3     0.3333     0.3333     0.3333
     4       2     0.75       0.75       0.75  
     5       3     0.6667     0.6667     0.6667
     6       2     0.75       0.25       0.25  
     7       2     0.75       0.75       0.25  
     8       2     0.25       0.75       0.25  
     9       3     0.6667     0.3333     0.3333
    10       3     0.6667     0.6667     0.3333
    11       3     0.3333     0.6667     0.3333
    12       2     0.25       0.75       0.75  
    13       2     0.25       0.25       0.75  
    14       2     0.75       0.25       0.75  
    15       3     0.3333     0.6667     0.6667
    16       3     0.3333     0.3333     0.6667
    17       3     0.6667     0.3333     0.6667
    18       1     0.5        0.0        0.5   
    19       1     0.5        0.5        0.0   
    20       1     0.0        0.5        0.5   
    21       3     0.1667     0.3333     0.8333
    22       3     0.1667     0.1667     0.3333
    23       3     0.3333     0.1667     0.8333
    24       3     0.8333     0.6667     0.1667
    25       3     0.8333     0.8333     0.6667
    26       3     0.6667     0.8333     0.1667
    27       3     0.1667     0.6667     0.8333
    28       3     0.8333     0.1667     0.3333
    29       3     0.3333     0.8333     0.8333
    30       3     0.8333     0.6667     0.8333
    31       3     0.8333     0.8333     0.3333
    32       3     0.6667     0.8333     0.8333
    33       3     0.8333     0.3333     0.8333
    34       3     0.1667     0.8333     0.3333
    35       3     0.6667     0.1667     0.8333
    36       3     0.8333     0.3333     0.1667
    37       3     0.1667     0.8333     0.6667
    38       3     0.6667     0.1667     0.1667
    39       3     0.1667     0.3333     0.1667
    40       3     0.1667     0.1667     0.6667
    41       3     0.3333     0.1667     0.1667
    42       3     0.1667     0.6667     0.1667
    43       3     0.8333     0.1667     0.6667
    44       3     0.3333     0.8333     0.1667


X-ray density (g/cm cub.)   =      5.56

MU (1/cm) =     338.397    Mass attenuation coefficient (cm**2/g) =     60.894

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

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

    1    S                   4.368       12
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
                                                 3.9435       1
    2   Cu   ,Cu             3.36         4
                                                 2.4149       1
                                                 2.4149       1
                                                 2.4149       1
                                                 2.4149       1
    3   Cu   ,Cu             3.36         4
                                                 3.2199       1
                                                 2.2768       1
                                                 2.2768       1
                                                 2.2768       1

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   1   1   1 13.841  27.682   0.155   32.11    8       40.3     1387.3
    2   2   0   0 16.036  32.071   0.179   23.43    6       79.5     2950.4
    3   2   2   0 22.995  45.99    0.254   10.55   12      139.7     8216.9
    4   1   1   3 27.263  54.527   0.297    7.17   24       56.2     1804.6
    5   2   2   2 28.584  57.169   0.311    6.44    8       46.5      370.8
    6   4   0   0 33.537  67.073   0.359    4.53    6       70.2      444.9
    7   3   3   1 37.016  74.032   0.391    3.72   24        0.6        0.1
    8   4   2   0 38.147  76.294   0.401    3.52   24       16.8       79.6
    9   2   2   4 42.581  85.162   0.439    2.99   24       85.8     1756.2


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (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  13.841  27.682  3.21988     1387.3     16.9     17.2     5.6
    2   2   0   0  16.036  32.071  2.7885      2950.4     35.9     36.4     5.6
    3   2   2   0  22.995  45.99   1.97177     8216.9    100.0    100.0     5.7
    4   1   1   3  27.263  54.527  1.68153     1804.6     22.0     21.7     5.8
    5   2   2   2  28.584  57.169  1.60994      370.8      4.5      4.5     5.8
    6   4   0   0  33.537  67.073  1.39425      444.9      5.4      5.3     5.9
    7   2   2   4  42.581  85.162  1.1384      1756.2     21.4     20.0     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)