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

5, t-defective fluorite, syn, s-chalcocite , at 500'C, DF

Cu(2)S


Cubic  F m3m  Z = 4

Fm3m

26 .3 .20

Ref.Str.:

         Will G., Hinze E., Abdelrahman A.R.M. (2002)

         * Eur. J. Mineral., 14, 591-598

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   5.639    alpha =   90.0 
             b =   5.639    beta  =   90.0 
             c =   5.639    gamma =   90.0 

    Unit cell volume (cub. angs.) =   179.31

    Molar volume ( cub.cm/mol.) =    27.0 

  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     7.0    Cu    = 0.26, Cu    = 0.0 
   2 0.5     0.5     0.5      7.0    Cu    = 0.09, Cu    = 0.0 
   3 0.1067  0.166   0.2826   7.0    Cu    = 0.03, Cu    = 0.0 
   4 0.0     0.0     0.0      4.5    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     0.5        0.5        0.5   
     3       3     0.1067     0.166      0.2826
     4       4     0.0        0.0        0.0   
     5       1     0.75       0.75       0.75  
     6       3     0.8933     0.834      0.7174
     7       1     0.75       0.25       0.25  
     8       1     0.75       0.75       0.25  
     9       1     0.25       0.75       0.25  
    10       3     0.834      0.1067     0.2826
    11       3     0.8933     0.834      0.2826
    12       3     0.166      0.8933     0.2826
    13       1     0.25       0.75       0.75  
    14       1     0.25       0.25       0.75  
    15       1     0.75       0.25       0.75  
    16       3     0.166      0.8933     0.7174
    17       3     0.1067     0.166      0.7174
    18       3     0.834      0.1067     0.7174
    19       2     0.0        0.5        0.0   
    20       2     0.0        0.0        0.5   
    21       2     0.5        0.0        0.0   
    22       3     0.334      0.1067     0.7826
    23       3     0.3933     0.334      0.2826
    24       3     0.166      0.3933     0.7826
    25       4     0.5        0.0        0.5   
    26       4     0.5        0.5        0.0   
    27       4     0.0        0.5        0.5   
    28       3     0.666      0.8933     0.2174
    29       3     0.6067     0.666      0.7174
    30       3     0.834      0.6067     0.2174
    31       3     0.3933     0.834      0.7826
    32       3     0.666      0.3933     0.2826
    33       3     0.1067     0.666      0.7826
    34       3     0.666      0.8933     0.7826
    35       3     0.6067     0.666      0.2826
    36       3     0.834      0.6067     0.7826
    37       3     0.6067     0.166      0.7826
    38       3     0.334      0.6067     0.2826
    39       3     0.8933     0.334      0.7826
    40       3     0.6067     0.166      0.2174
    41       3     0.334      0.6067     0.7174
    42       3     0.8933     0.334      0.2174
    43       3     0.334      0.1067     0.2174
    44       3     0.3933     0.334      0.7174
    45       3     0.166      0.3933     0.2174
    46       3     0.3933     0.834      0.2174
    47       3     0.666      0.3933     0.7174
    48       3     0.1067     0.666      0.2174
    49       3     0.8933     0.166      0.2826
    50       3     0.1067     0.834      0.7174
    51       3     0.166      0.1067     0.2826
    52       3     0.1067     0.834      0.2826
    53       3     0.834      0.8933     0.2826
    54       3     0.834      0.8933     0.7174
    55       3     0.8933     0.166      0.7174
    56       3     0.166      0.1067     0.7174
    57       3     0.666      0.1067     0.7826
    58       3     0.6067     0.334      0.2826
    59       3     0.834      0.3933     0.7826
    60       3     0.334      0.8933     0.2174
    61       3     0.3933     0.666      0.7174
    62       3     0.166      0.6067     0.2174
    63       3     0.6067     0.834      0.7826
    64       3     0.334      0.3933     0.2826
    65       3     0.8933     0.666      0.7826
    66       3     0.334      0.8933     0.7826
    67       3     0.3933     0.666      0.2826
    68       3     0.166      0.6067     0.7826
    69       3     0.3933     0.166      0.7826
    70       3     0.666      0.6067     0.2826
    71       3     0.1067     0.334      0.7826
    72       3     0.3933     0.166      0.2174
    73       3     0.666      0.6067     0.7174
    74       3     0.1067     0.334      0.2174
    75       3     0.666      0.1067     0.2174
    76       3     0.6067     0.334      0.7174
    77       3     0.834      0.3933     0.2174
    78       3     0.6067     0.834      0.2174
    79       3     0.334      0.3933     0.7174
    80       3     0.8933     0.666      0.2174
    81       3     0.166      0.2826     0.1067
    82       3     0.2826     0.1067     0.166 
    83       3     0.834      0.7174     0.8933
    84       3     0.7174     0.8933     0.834 
    85       3     0.1067     0.2826     0.834 
    86       3     0.2826     0.834      0.1067
    87       3     0.834      0.2826     0.8933
    88       3     0.2826     0.8933     0.834 
    89       3     0.8933     0.2826     0.166 
    90       3     0.2826     0.166      0.8933
    91       3     0.8933     0.7174     0.166 
    92       3     0.7174     0.166      0.8933
    93       3     0.166      0.7174     0.1067
    94       3     0.7174     0.1067     0.166 
    95       3     0.1067     0.7174     0.834 
    96       3     0.7174     0.834      0.1067
    97       3     0.1067     0.7826     0.334 
    98       3     0.7826     0.334      0.1067
    99       3     0.334      0.2826     0.3933
   100       3     0.2826     0.3933     0.334 
   101       3     0.3933     0.7826     0.166 
   102       3     0.7826     0.166      0.3933
   103       3     0.8933     0.2174     0.666 
   104       3     0.2174     0.666      0.8933
   105       3     0.666      0.7174     0.6067
   106       3     0.7174     0.6067     0.666 
   107       3     0.6067     0.2174     0.834 
   108       3     0.2174     0.834      0.6067
   109       3     0.834      0.7826     0.3933
   110       3     0.7826     0.3933     0.834 
   111       3     0.3933     0.2826     0.666 
   112       3     0.2826     0.666      0.3933
   113       3     0.666      0.7826     0.1067
   114       3     0.7826     0.1067     0.666 
   115       3     0.8933     0.7826     0.666 
   116       3     0.7826     0.666      0.8933
   117       3     0.666      0.2826     0.6067
   118       3     0.2826     0.6067     0.666 
   119       3     0.6067     0.7826     0.834 
   120       3     0.7826     0.834      0.6067
   121       3     0.166      0.7826     0.6067
   122       3     0.7826     0.6067     0.166 
   123       3     0.6067     0.2826     0.334 
   124       3     0.2826     0.334      0.6067
   125       3     0.334      0.7826     0.8933
   126       3     0.7826     0.8933     0.334 
   127       3     0.166      0.2174     0.6067
   128       3     0.2174     0.6067     0.166 
   129       3     0.6067     0.7174     0.334 
   130       3     0.7174     0.334      0.6067
   131       3     0.334      0.2174     0.8933
   132       3     0.2174     0.8933     0.334 
   133       3     0.1067     0.2174     0.334 
   134       3     0.2174     0.334      0.1067
   135       3     0.334      0.7174     0.3933
   136       3     0.7174     0.3933     0.334 
   137       3     0.3933     0.2174     0.166 
   138       3     0.2174     0.166      0.3933
   139       3     0.834      0.2174     0.3933
   140       3     0.2174     0.3933     0.834 
   141       3     0.3933     0.7174     0.666 
   142       3     0.7174     0.666      0.3933
   143       3     0.666      0.2174     0.1067
   144       3     0.2174     0.1067     0.666 
   145       3     0.166      0.2826     0.8933
   146       3     0.2826     0.8933     0.166 
   147       3     0.834      0.7174     0.1067
   148       3     0.7174     0.1067     0.834 
   149       3     0.1067     0.2826     0.166 
   150       3     0.2826     0.166      0.1067
   151       3     0.834      0.2826     0.1067
   152       3     0.2826     0.1067     0.834 
   153       3     0.8933     0.2826     0.834 
   154       3     0.2826     0.834      0.8933
   155       3     0.8933     0.7174     0.834 
   156       3     0.7174     0.834      0.8933
   157       3     0.166      0.7174     0.8933
   158       3     0.7174     0.8933     0.166 
   159       3     0.1067     0.7174     0.166 
   160       3     0.7174     0.166      0.1067
   161       3     0.1067     0.7826     0.666 
   162       3     0.7826     0.666      0.1067
   163       3     0.334      0.2826     0.6067
   164       3     0.2826     0.6067     0.334 
   165       3     0.3933     0.7826     0.834 
   166       3     0.7826     0.834      0.3933
   167       3     0.8933     0.2174     0.334 
   168       3     0.2174     0.334      0.8933
   169       3     0.666      0.7174     0.3933
   170       3     0.7174     0.3933     0.666 
   171       3     0.6067     0.2174     0.166 
   172       3     0.2174     0.166      0.6067
   173       3     0.834      0.7826     0.6067
   174       3     0.7826     0.6067     0.834 
   175       3     0.3933     0.2826     0.334 
   176       3     0.2826     0.334      0.3933
   177       3     0.666      0.7826     0.8933
   178       3     0.7826     0.8933     0.666 
   179       3     0.8933     0.7826     0.334 
   180       3     0.7826     0.334      0.8933
   181       3     0.666      0.2826     0.3933
   182       3     0.2826     0.3933     0.666 
   183       3     0.6067     0.7826     0.166 
   184       3     0.7826     0.166      0.6067
   185       3     0.166      0.7826     0.3933
   186       3     0.7826     0.3933     0.166 
   187       3     0.6067     0.2826     0.666 
   188       3     0.2826     0.666      0.6067
   189       3     0.334      0.7826     0.1067
   190       3     0.7826     0.1067     0.334 
   191       3     0.166      0.2174     0.3933
   192       3     0.2174     0.3933     0.166 
   193       3     0.6067     0.7174     0.666 
   194       3     0.7174     0.666      0.6067
   195       3     0.334      0.2174     0.1067
   196       3     0.2174     0.1067     0.334 
   197       3     0.1067     0.2174     0.666 
   198       3     0.2174     0.666      0.1067
   199       3     0.334      0.7174     0.6067
   200       3     0.7174     0.6067     0.334 
   201       3     0.3933     0.2174     0.834 
   202       3     0.2174     0.834      0.3933
   203       3     0.834      0.2174     0.6067
   204       3     0.2174     0.6067     0.834 
   205       3     0.3933     0.7174     0.334 
   206       3     0.7174     0.334      0.3933
   207       3     0.666      0.2174     0.8933
   208       3     0.2174     0.8933     0.666 


X-ray density (g/cm cub.)   =      5.89

MU (1/cm) =     354.395    Mass attenuation coefficient (cm**2/g) =     60.2  

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

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

    1   Cu   ,Cu             3.36         4
                                                 2.4418       4
                                                 2.4418       4
                                                 2.4418       4
                                                 2.4418       4
    2   Cu   ,Cu             3.36         6
                                                 2.8195       4
                                                 2.8195       4
                                                 2.8195       4
                                                 2.8195       4
                                                 2.8195       4
                                                 2.8195       4
    3   Cu   ,Cu             3.36         4
                                                 1.9436       4
                                                 2.7014       4
                                                 3.3175       4
                                                 2.3264       4
    4    S                   4.368       12
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4
                                                 3.9874       4

  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 13.686  27.371   0.154   32.89    8       29.0      688.6
    2   2   0   0 15.855  31.709   0.177   24.01    6       32.0      459.3
    3   2   2   0 22.728  45.456   0.251   10.84   12       69.1     1933.9
    4   1   1   3 26.939  53.879   0.294    7.36   24       30.5      510.8
    5   2   2   2 28.242  56.483   0.307    6.62    8       12.4       25.3
    6   4   0   0 33.12   66.24    0.355    4.65    6       28.5       70.6
    7   3   3   1 36.543  73.085   0.386    3.81   24        6.5       12.1
    8   4   2   0 37.654  75.307   0.397    3.6    24       14.1       53.5
    9   2   2   4 42.005  84.01    0.434    3.04   24       21.6      106.0


  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  13.686  27.371  3.25568      688.6     35.6     36.2     5.6
    2   2   0   0  15.855  31.709  2.8195       459.3     23.7     24.1     5.6
    3   2   2   0  22.728  45.456  1.99369     1933.9    100.0    100.0     5.7
    4   1   1   3  26.939  53.879  1.70022      510.8     26.4     26.1     5.8
    5   2   2   2  28.242  56.483  1.62784       25.3      1.3      1.3     5.8
    6   4   0   0  33.12   66.24   1.40975       70.6      3.7      3.6     5.9
    7   4   2   0  37.654  75.307  1.26092       53.5      2.8      2.6     6.0
    8   2   2   4  42.005  84.01   1.15106      106.0      5.5      5.1     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)