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

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DIGENITE

4, t-defective fluorite, syn, s-chalcocite, at 393'K, DF

Cu(1.85)S


Cubic  F m3m  Z = 4

Fm3m

26 .3 .20

Ref.Str.:

         Yamamoto K., Kashida S. (1991)

         * J. Solid State Chem., 93, 202-211

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   5.582    alpha =   90.0 
             b =   5.582    beta  =   90.0 
             c =   5.582    gamma =   90.0 

    Unit cell volume (cub. angs.) =   173.93

    Molar volume ( cub.cm/mol.) =    26.19

  Co-ordinates, thermal parameters, occupation for atomic positions:

NoP   x/a     y/b     z/c    B(j)   atom  / occupation

   1 0.25    0.25    0.25     0.0    Cu    = 0.68, Cu    = 0.0 
   2 0.322   0.322   0.322    0.0    Cu    = 0.06, Cu    = 0.0 
   3 0.0     0.0     0.0      0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.25       0.25       0.25  
     2       2     0.322      0.322      0.322 
     3       3     0.0        0.0        0.0   
     4       1     0.75       0.75       0.75  
     5       2     0.678      0.678      0.678 
     6       1     0.75       0.25       0.25  
     7       1     0.75       0.75       0.25  
     8       1     0.25       0.75       0.25  
     9       2     0.678      0.322      0.322 
    10       2     0.678      0.678      0.322 
    11       2     0.322      0.678      0.322 
    12       1     0.25       0.75       0.75  
    13       1     0.25       0.25       0.75  
    14       1     0.75       0.25       0.75  
    15       2     0.322      0.678      0.678 
    16       2     0.322      0.322      0.678 
    17       2     0.678      0.322      0.678 
    18       2     0.178      0.322      0.822 
    19       2     0.178      0.178      0.322 
    20       2     0.322      0.178      0.822 
    21       3     0.5        0.0        0.5   
    22       3     0.5        0.5        0.0   
    23       3     0.0        0.5        0.5   
    24       2     0.822      0.678      0.178 
    25       2     0.822      0.822      0.678 
    26       2     0.678      0.822      0.178 
    27       2     0.178      0.678      0.822 
    28       2     0.822      0.178      0.322 
    29       2     0.322      0.822      0.822 
    30       2     0.822      0.678      0.822 
    31       2     0.822      0.822      0.322 
    32       2     0.678      0.822      0.822 
    33       2     0.822      0.322      0.822 
    34       2     0.178      0.822      0.322 
    35       2     0.678      0.178      0.822 
    36       2     0.822      0.322      0.178 
    37       2     0.178      0.822      0.678 
    38       2     0.678      0.178      0.178 
    39       2     0.178      0.322      0.178 
    40       2     0.178      0.178      0.678 
    41       2     0.322      0.178      0.178 
    42       2     0.178      0.678      0.178 
    43       2     0.822      0.178      0.678 
    44       2     0.322      0.822      0.178 


X-ray density (g/cm cub.)   =      5.69

MU (1/cm) =     345.189    Mass attenuation coefficient (cm**2/g) =     60.69 

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

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

    1   Cu   ,Cu             3.36         4
                                                 2.4171       3
                                                 2.4171       3
                                                 2.4171       3
                                                 2.4171       3
    2   Cu   ,Cu             3.36         4
                                                 3.1132       3
                                                 2.2815       3
                                                 2.2815       3
                                                 2.2815       3
    3    S                   4.368       12
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3
                                                 3.9471       3

  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 13.828  27.656   0.155   32.17    8       47.1     1890.4
    2   2   0   0 16.021  32.042   0.179   23.47    6      109.6     5594.3
    3   2   2   0 22.973  45.947   0.253   10.58   12      177.1    13166.0
    4   1   1   3 27.237  54.474   0.297    7.18   24       45.3     1167.1
    5   2   2   2 28.556  57.113   0.31     6.45    8       84.9     1228.3
    6   4   0   0 33.503  67.005   0.358    4.54    6      131.3     1550.5
    7   3   3   1 36.977  73.955   0.39     3.72   24       18.3       99.4
    8   4   2   0 38.107  76.213   0.401    3.53   24       61.4     1054.5
    9   2   2   4 42.534  85.068   0.439    2.99   24      122.2     3542.7


  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  13.828  27.656  3.22277     1890.4     14.4     14.6     5.6
    2   2   0   0  16.021  32.042  2.791       5594.3     42.5     43.1     5.6
    3   2   2   0  22.973  45.947  1.97353    13166.0    100.0    100.0     5.7
    4   1   1   3  27.237  54.474  1.68304     1167.1      8.9      8.8     5.8
    5   2   2   2  28.556  57.113  1.61138     1228.3      9.3      9.2     5.8
    6   4   0   0  33.503  67.005  1.3955      1550.5     11.8     11.4     5.9
    7   4   2   0  38.107  76.213  1.24817     1054.5      8.0      7.6     6.0
    8   2   2   4  42.534  85.068  1.13942     3542.7     26.9     25.2     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)