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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BORNITE

4, t-bornite, s-bornite

Cu(8)Fe(4)S(8)


Cubic  F 4(-)3m  Z = 4

F4(-)3m

30 .1 .1906

Ref.Str.:

         Ding Y, Veblen D.R., Prewitt C.T. (2005)

         * Amer. Mineral., 90, 1265-1269

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =  10.7      alpha =   90.0 
             b =  10.7      beta  =   90.0 
             c =  10.7      gamma =   90.0 

    Unit cell volume (cub. angs.) =  1225.04

    Molar volume ( cub.cm/mol.) =   184.47

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

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

   1 0.125   0.125   0.125    0.0    Cu    = 1.00
   2 0.375   0.125   0.125    0.0    Cu    = 1.00
   3 0.625   0.125   0.125    0.0    Fe    = 1.00
   4 0.0     0.0     0.0      0.0    S     = 1.00
   5 0.5     0.0     0.0      0.0    S     = 1.00
   6 0.25    0.25    0.0      0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.125      0.125      0.125 
     2       2     0.375      0.125      0.125 
     3       3     0.625      0.125      0.125 
     4       4     0.0        0.0        0.0   
     5       5     0.5        0.0        0.0   
     6       6     0.25       0.25       0.0   
     7       1     0.375      0.875      0.625 
     8       2     0.125      0.875      0.625 
     9       3     0.875      0.875      0.625 
    10       4     0.5        0.0        0.5   
    11       5     0.0        0.0        0.5   
    12       6     0.25       0.75       0.5   
    13       1     0.875      0.625      0.375 
    14       2     0.625      0.625      0.375 
    15       3     0.375      0.625      0.375 
    16       4     0.0        0.5        0.5   
    17       5     0.5        0.5        0.5   
    18       6     0.75       0.75       0.5   
    19       1     0.625      0.375      0.875 
    20       2     0.875      0.375      0.875 
    21       3     0.125      0.375      0.875 
    22       4     0.5        0.5        0.0   
    23       5     0.0        0.5        0.0   
    24       6     0.75       0.25       0.0   
    25       2     0.125      0.375      0.125 
    26       3     0.125      0.625      0.125 
    27       1     0.875      0.375      0.625 
    28       2     0.875      0.125      0.625 
    29       6     0.75       0.25       0.5   
    30       1     0.625      0.875      0.375 
    31       3     0.625      0.375      0.375 
    32       1     0.375      0.625      0.875 
    33       2     0.375      0.875      0.875 
    34       3     0.375      0.125      0.875 
    35       6     0.25       0.75       0.0   
    36       1     0.875      0.875      0.125 
    37       2     0.625      0.875      0.125 
    38       3     0.375      0.875      0.125 
    39       6     0.75       0.75       0.0   
    40       1     0.625      0.125      0.625 
    41       3     0.125      0.125      0.625 
    42       1     0.125      0.375      0.375 
    43       2     0.375      0.375      0.375 
    44       6     0.25       0.25       0.5   
    45       2     0.125      0.625      0.875 
    46       3     0.875      0.625      0.875 
    47       2     0.875      0.625      0.125 
    48       3     0.875      0.375      0.125 
    49       1     0.125      0.625      0.625 
    50       1     0.375      0.125      0.375 
    51       2     0.625      0.125      0.875 
    52       3     0.625      0.875      0.875 
    53       1     0.375      0.375      0.125 
    54       2     0.375      0.625      0.625 
    55       3     0.625      0.625      0.625 
    56       2     0.875      0.875      0.375 
    57       3     0.125      0.875      0.375 
    58       1     0.875      0.125      0.875 
    59       2     0.625      0.375      0.625 
    60       3     0.875      0.125      0.375 
    61       1     0.125      0.875      0.875 
    62       1     0.625      0.625      0.125 
    63       3     0.375      0.375      0.625 
    64       2     0.125      0.125      0.375 
    65       6     0.25       0.0        0.25  
    66       6     0.0        0.25       0.25  
    67       6     0.75       0.5        0.25  
    68       6     0.5        0.25       0.75  
    69       6     0.75       0.5        0.75  
    70       6     0.5        0.75       0.75  
    71       6     0.25       0.0        0.75  
    72       6     0.0        0.75       0.25  
    73       6     0.25       0.5        0.75  
    74       6     0.5        0.75       0.25  
    75       6     0.75       0.0        0.25  
    76       6     0.0        0.25       0.75  
    77       6     0.75       0.0        0.75  
    78       6     0.0        0.75       0.75  
    79       6     0.25       0.5        0.25  
    80       6     0.5        0.25       0.25  


X-ray density (g/cm cub.)   =      5.36

MU (1/cm) =     477.841    Mass attenuation coefficient (cm**2/g) =     89.208

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

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

    1    Cu                  3.36         4
                                                 2.3166       4
                                                 2.3166       6
                                                 2.3166       6
                                                 2.3166       6
    2    Cu                  3.36         4
                                                 2.3166       5
                                                 2.3166       6
                                                 2.3166       6
                                                 2.3166       6
    3    Fe                  3.144        4
                                                 2.3166       5
                                                 2.3166       6
                                                 2.3166       6
                                                 2.3166       6
    4    S                   4.368       12
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
    5    S                   4.368       12
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
    6    S                   4.368       12
                                                 3.783        4
                                                 3.783        5
                                                 3.783        4
                                                 3.783        5
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6
                                                 3.783        6

  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  8.325  16.65    0.081   92.46    8      226.3     2523.6
    2   2   0   0  9.624  19.249   0.093   68.63    6        0.0        0.0
    3   2   2   0 13.677  27.353   0.132   32.93   12        0.0        0.0
    4   1   1   3 16.096  32.192   0.155   23.24   24      214.3     1707.3
    5   2   2   2 16.833  33.666   0.162   21.09    8      519.4     3033.1
    6   4   0   0 19.535  39.069   0.187   15.21    6      781.3     3712.2
    7   3   3   1 21.369  42.739   0.204   12.45   24      206.5      848.8
    8   4   2   0 21.953  43.906   0.209   11.72   24        0.0        0.0
    9   2   2   4 24.175  48.35    0.229    9.42   24        0.0        0.0
   10   1   1   5 25.745  51.49    0.243    8.17   24      200.1      522.7
   11   3   3   3 25.745  51.49    0.243    8.17    8      200.1      174.2
   12   4   4   0 28.221  56.443   0.264    6.63   12     1357.3     9760.2
   13   5   3   1 29.64   59.28    0.276    5.93   48      194.3      716.2
   14   4   4   2 30.104  60.207   0.28     5.73   24        0.0        0.0
   15   6   0   0 30.104  60.207   0.28     5.73    6        0.0        0.0
   16   6   2   0 31.917  63.835   0.296    5.03   24        0.0        0.0
   17   3   3   5 33.241  66.482   0.306    4.61   24      188.9      263.1
   18   2   2   6 33.676  67.353   0.31     4.49   24      387.4     1077.1
   19   4   4   4 35.391  70.783   0.324    4.05    8      692.1     1035.1
   20   1   1   7 36.654  73.308   0.334    3.79   24      183.7      204.2
   21   5   5   1 36.654  73.308   0.334    3.79   24      183.7      204.2
   22   6   4   0 37.071  74.143   0.337    3.71   24        0.0        0.0
   23   6   4   2 38.724  77.447   0.35     3.43   48        0.0        0.0
   24   5   5   3 39.949  79.897   0.359    3.26   24      178.7      166.5
   25   7   3   1 39.949  79.897   0.359    3.26   48      178.7      332.9
   26   8   0   0 41.971  83.942   0.374    3.04    6     1164.0     1647.3
   27   3   3   7 43.177  86.353   0.382    2.94   24      173.9      142.1
   28   4   4   6 43.578  87.155   0.385    2.91   24        0.0        0.0
   29   8   2   0 43.578  87.155   0.385    2.91   24        0.0        0.0


  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   8.325  16.65   6.17765     2523.6     25.9     26.9     5.6
    2   1   1   3  16.096  32.192  3.22617     1707.3     17.5     18.0     5.6
    3   2   2   2  16.833  33.666  3.08882     3033.1     31.1     31.9     5.7
    4   4   0   0  19.535  39.069  2.675       3712.2     38.0     38.8     5.7
    5   3   3   1  21.369  42.739  2.45475      848.8      8.7      8.8     5.7
    6   1   1   5  25.745  51.49   2.05922      696.9      7.1      7.2     5.8
    7   4   4   0  28.221  56.443  1.89151     9760.2    100.0    100.0     5.8
    8   5   3   1  29.64   59.28   1.80863      716.2      7.3      7.3     5.8
    9   3   3   5  33.241  66.482  1.63173      263.1      2.7      2.7     5.9
   10   2   2   6  33.676  67.353  1.61309     1077.1     11.0     10.9     5.9
   11   4   4   4  35.391  70.783  1.54441     1035.1     10.6     10.4     5.9
   12   1   1   7  36.654  73.308  1.4983       408.4      4.2      4.1     6.0
   13   7   3   1  39.949  79.897  1.39302      499.4      5.1      4.9     6.0
   14   8   0   0  41.971  83.942  1.3375      1647.3     16.9     16.0     6.1
   15   3   3   7  43.177  86.353  1.30721      142.1      1.5      1.4     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)