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       ***
                  ***********************
BORNITE

1, at 185'C, g-bornite, DF

Cu(5)FeS(4)


Cubic  F m3m  Z = 8

R =0.165          NR =171

31 .3 .1992

Ref.Str.:

         Kanazawa Y., Koto K., Mozimoto N. (1978)

         * Canad. Mineral., 16, 397-404

                   Initial data from BDM-file 

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

             a =  10.9806   alpha =   90.0 
             b =  10.9806   beta  =   90.0 
             c =  10.9806   gamma =   90.0 

    Unit cell volume (cub. angs.) =  1323.97

    Molar volume ( cub.cm/mol.) =    99.68

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

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

   1 0.0909  0.0909  0.0909   0.0    Cu    = 0.26, Fe    = 0.05
   2 0.1295  0.1295  0.1069   0.0    Cu    = 0.06, Fe    = 0.01
   3 0.3614  0.1386  0.1133   0.0    Cu    = 0.28, Fe    = 0.05
   4 0.2535  0.0     0.0      0.0    S     = 1.00
   5 0.25    0.25    0.25     0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0909     0.0909     0.0909
     2       2     0.1295     0.1295     0.1069
     3       3     0.3614     0.1386     0.1133
     4       4     0.2535     0.0        0.0   
     5       5     0.25       0.25       0.25  
     6       1     0.9091     0.9091     0.9091
     7       2     0.8705     0.8705     0.8931
     8       3     0.6386     0.8614     0.8867
     9       4     0.7465     0.0        0.0   
    10       5     0.75       0.75       0.75  
    11       1     0.9091     0.0909     0.0909
    12       1     0.9091     0.9091     0.0909
    13       1     0.0909     0.9091     0.0909
    14       2     0.8705     0.1295     0.1069
    15       2     0.8705     0.8705     0.1069
    16       2     0.1295     0.8705     0.1069
    17       3     0.8614     0.3614     0.1133
    18       3     0.6386     0.8614     0.1133
    19       3     0.1386     0.6386     0.1133
    20       4     0.0        0.2535     0.0   
    21       4     0.0        0.7465     0.0   
    22       5     0.75       0.25       0.25  
    23       5     0.75       0.75       0.25  
    24       5     0.25       0.75       0.25  
    25       1     0.0909     0.9091     0.9091
    26       1     0.0909     0.0909     0.9091
    27       1     0.9091     0.0909     0.9091
    28       2     0.1295     0.8705     0.8931
    29       2     0.1295     0.1295     0.8931
    30       2     0.8705     0.1295     0.8931
    31       3     0.1386     0.6386     0.8867
    32       3     0.3614     0.1386     0.8867
    33       3     0.8614     0.3614     0.8867
    34       5     0.25       0.75       0.75  
    35       5     0.25       0.25       0.75  
    36       5     0.75       0.25       0.75  
    37       1     0.4091     0.0909     0.5909
    38       1     0.4091     0.4091     0.0909
    39       1     0.0909     0.4091     0.5909
    40       2     0.3705     0.1295     0.6069
    41       2     0.3705     0.3705     0.1069
    42       2     0.1295     0.3705     0.6069
    43       3     0.3614     0.3614     0.6133
    44       3     0.1386     0.3614     0.1133
    45       3     0.1386     0.1386     0.6133
    46       4     0.5        0.2535     0.5   
    47       4     0.2465     0.5        0.0   
    48       4     0.0        0.2465     0.5   
    49       1     0.5909     0.9091     0.4091
    50       1     0.5909     0.5909     0.9091
    51       1     0.9091     0.5909     0.4091
    52       2     0.6295     0.8705     0.3931
    53       2     0.6295     0.6295     0.8931
    54       2     0.8705     0.6295     0.3931
    55       3     0.6386     0.6386     0.3867
    56       3     0.8614     0.6386     0.8867
    57       3     0.8614     0.8614     0.3867
    58       4     0.5        0.7465     0.5   
    59       4     0.7535     0.5        0.0   
    60       4     0.0        0.7535     0.5   
    61       1     0.4091     0.9091     0.5909
    62       1     0.5909     0.4091     0.0909
    63       1     0.0909     0.5909     0.5909
    64       1     0.5909     0.9091     0.5909
    65       1     0.5909     0.5909     0.0909
    66       1     0.9091     0.5909     0.5909
    67       1     0.5909     0.0909     0.5909
    68       1     0.4091     0.5909     0.0909
    69       1     0.9091     0.4091     0.5909
    70       2     0.3705     0.8705     0.6069
    71       2     0.6295     0.3705     0.1069
    72       2     0.1295     0.6295     0.6069
    73       2     0.6295     0.8705     0.6069
    74       2     0.6295     0.6295     0.1069
    75       2     0.8705     0.6295     0.6069
    76       2     0.6295     0.1295     0.6069
    77       2     0.3705     0.6295     0.1069
    78       2     0.8705     0.3705     0.6069
    79       3     0.1386     0.8614     0.6133
    80       3     0.6386     0.1386     0.1133
    81       3     0.3614     0.6386     0.6133
    82       3     0.6386     0.6386     0.6133
    83       3     0.8614     0.6386     0.1133
    84       3     0.8614     0.8614     0.6133
    85       3     0.8614     0.1386     0.6133
    86       3     0.3614     0.8614     0.1133
    87       3     0.6386     0.3614     0.6133
    88       4     0.2465     0.0        0.5   
    89       4     0.5        0.2465     0.0   
    90       4     0.2535     0.5        0.5   
    91       4     0.7535     0.0        0.5   
    92       4     0.5        0.7535     0.0   
    93       4     0.7465     0.5        0.5   
    94       1     0.5909     0.0909     0.4091
    95       1     0.4091     0.5909     0.9091
    96       1     0.9091     0.4091     0.4091
    97       1     0.4091     0.0909     0.4091
    98       1     0.4091     0.4091     0.9091
    99       1     0.0909     0.4091     0.4091
   100       1     0.4091     0.9091     0.4091
   101       1     0.5909     0.4091     0.9091
   102       1     0.0909     0.5909     0.4091
   103       2     0.6295     0.1295     0.3931
   104       2     0.3705     0.6295     0.8931
   105       2     0.8705     0.3705     0.3931
   106       2     0.3705     0.1295     0.3931
   107       2     0.3705     0.3705     0.8931
   108       2     0.1295     0.3705     0.3931
   109       2     0.3705     0.8705     0.3931
   110       2     0.6295     0.3705     0.8931
   111       2     0.1295     0.6295     0.3931
   112       3     0.8614     0.1386     0.3867
   113       3     0.3614     0.8614     0.8867
   114       3     0.6386     0.3614     0.3867
   115       3     0.3614     0.3614     0.3867
   116       3     0.1386     0.3614     0.8867
   117       3     0.1386     0.1386     0.3867
   118       3     0.1386     0.8614     0.3867
   119       3     0.6386     0.1386     0.8867
   120       3     0.3614     0.6386     0.3867
   121       2     0.1295     0.1069     0.1295
   122       2     0.1069     0.1295     0.1295
   123       3     0.1386     0.1133     0.3614
   124       3     0.1133     0.3614     0.1386
   125       4     0.0        0.0        0.2535
   126       2     0.8705     0.8931     0.8705
   127       2     0.8931     0.8705     0.8705
   128       3     0.8614     0.8867     0.6386
   129       3     0.8867     0.6386     0.8614
   130       4     0.0        0.0        0.7465
   131       2     0.1295     0.1069     0.8705
   132       2     0.1069     0.8705     0.1295
   133       2     0.8705     0.1069     0.8705
   134       2     0.1069     0.8705     0.8705
   135       2     0.8705     0.1069     0.1295
   136       2     0.1069     0.1295     0.8705
   137       3     0.3614     0.1133     0.8614
   138       3     0.1133     0.8614     0.3614
   139       3     0.8614     0.1133     0.6386
   140       3     0.1133     0.6386     0.8614
   141       3     0.6386     0.1133     0.1386
   142       3     0.1133     0.1386     0.6386
   143       2     0.8705     0.8931     0.1295
   144       2     0.8931     0.1295     0.8705
   145       2     0.1295     0.8931     0.1295
   146       2     0.8931     0.1295     0.1295
   147       2     0.1295     0.8931     0.8705
   148       2     0.8931     0.8705     0.1295
   149       3     0.6386     0.8867     0.1386
   150       3     0.8867     0.1386     0.6386
   151       3     0.1386     0.8867     0.3614
   152       3     0.8867     0.3614     0.1386
   153       3     0.3614     0.8867     0.8614
   154       3     0.8867     0.8614     0.3614
   155       2     0.1295     0.6069     0.3705
   156       2     0.6069     0.3705     0.1295
   157       2     0.3705     0.1069     0.3705
   158       2     0.1069     0.3705     0.3705
   159       2     0.3705     0.6069     0.1295
   160       2     0.6069     0.1295     0.3705
   161       3     0.3614     0.6133     0.3614
   162       3     0.6133     0.3614     0.3614
   163       3     0.3614     0.1133     0.1386
   164       3     0.1133     0.1386     0.3614
   165       3     0.1386     0.6133     0.1386
   166       3     0.6133     0.1386     0.1386
   167       4     0.5        0.5        0.2535
   168       4     0.5        0.0        0.2465
   169       2     0.8705     0.3931     0.6295
   170       2     0.3931     0.6295     0.8705
   171       2     0.6295     0.8931     0.6295
   172       2     0.8931     0.6295     0.6295
   173       2     0.6295     0.3931     0.8705
   174       2     0.3931     0.8705     0.6295
   175       3     0.6386     0.3867     0.6386
   176       3     0.3867     0.6386     0.6386
   177       3     0.6386     0.8867     0.8614
   178       3     0.8867     0.8614     0.6386
   179       3     0.8614     0.3867     0.8614
   180       3     0.3867     0.8614     0.8614
   181       4     0.5        0.5        0.7465
   182       4     0.5        0.0        0.7535
   183       2     0.8705     0.6069     0.3705
   184       2     0.6069     0.3705     0.8705
   185       2     0.3705     0.1069     0.6295
   186       2     0.1069     0.6295     0.3705
   187       2     0.6295     0.6069     0.1295
   188       2     0.6069     0.1295     0.6295
   189       2     0.8705     0.6069     0.6295
   190       2     0.6069     0.6295     0.8705
   191       2     0.6295     0.1069     0.6295
   192       2     0.1069     0.6295     0.6295
   193       2     0.6295     0.6069     0.8705
   194       2     0.6069     0.8705     0.6295
   195       2     0.1295     0.6069     0.6295
   196       2     0.6069     0.6295     0.1295
   197       2     0.6295     0.1069     0.3705
   198       2     0.1069     0.3705     0.6295
   199       2     0.3705     0.6069     0.8705
   200       2     0.6069     0.8705     0.3705
   201       3     0.8614     0.6133     0.1386
   202       3     0.6133     0.1386     0.8614
   203       3     0.1386     0.1133     0.6386
   204       3     0.1133     0.6386     0.1386
   205       3     0.6386     0.6133     0.3614
   206       3     0.6133     0.3614     0.6386
   207       3     0.6386     0.6133     0.6386
   208       3     0.6133     0.6386     0.6386
   209       3     0.6386     0.1133     0.8614
   210       3     0.1133     0.8614     0.6386
   211       3     0.8614     0.6133     0.8614
   212       3     0.6133     0.8614     0.8614
   213       3     0.1386     0.6133     0.8614
   214       3     0.6133     0.8614     0.1386
   215       3     0.8614     0.1133     0.3614
   216       3     0.1133     0.3614     0.8614
   217       3     0.3614     0.6133     0.6386
   218       3     0.6133     0.6386     0.3614
   219       4     0.0        0.5        0.2465
   220       4     0.0        0.5        0.7535
   221       2     0.1295     0.3931     0.6295
   222       2     0.3931     0.6295     0.1295
   223       2     0.6295     0.8931     0.3705
   224       2     0.8931     0.3705     0.6295
   225       2     0.3705     0.3931     0.8705
   226       2     0.3931     0.8705     0.3705
   227       2     0.1295     0.3931     0.3705
   228       2     0.3931     0.3705     0.1295
   229       2     0.3705     0.8931     0.3705
   230       2     0.8931     0.3705     0.3705
   231       2     0.3705     0.3931     0.1295
   232       2     0.3931     0.1295     0.3705
   233       2     0.8705     0.3931     0.3705
   234       2     0.3931     0.3705     0.8705
   235       2     0.3705     0.8931     0.6295
   236       2     0.8931     0.6295     0.3705
   237       2     0.6295     0.3931     0.1295
   238       2     0.3931     0.1295     0.6295
   239       3     0.1386     0.3867     0.8614
   240       3     0.3867     0.8614     0.1386
   241       3     0.8614     0.8867     0.3614
   242       3     0.8867     0.3614     0.8614
   243       3     0.3614     0.3867     0.6386
   244       3     0.3867     0.6386     0.3614
   245       3     0.3614     0.3867     0.3614
   246       3     0.3867     0.3614     0.3614
   247       3     0.3614     0.8867     0.1386
   248       3     0.8867     0.1386     0.3614
   249       3     0.1386     0.3867     0.1386
   250       3     0.3867     0.1386     0.1386
   251       3     0.8614     0.3867     0.1386
   252       3     0.3867     0.1386     0.8614
   253       3     0.1386     0.8867     0.6386
   254       3     0.8867     0.6386     0.1386
   255       3     0.6386     0.3867     0.3614
   256       3     0.3867     0.3614     0.6386


X-ray density (g/cm cub.)   =      5.07

MU (1/cm) =     445.977    Mass attenuation coefficient (cm**2/g) =     88.049

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

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

    1   Cu   ,Fe             3.36         4
                                                 2.276        4
                                                 3.0259       5
                                                 2.276        4
                                                 2.276        4
    2   Cu   ,Fe             3.36         4
                                                 2.2921       4
                                                 2.4435       5
                                                 2.2921       4
                                                 2.5759       4
    3   Cu   ,Fe             3.36         4
                                                 2.2952       4
                                                 2.2904       5
                                                 2.2952       4
                                                 2.6022       4
    4    S                   4.368       12
                                                 3.8824       5
                                                 3.9366       4
                                                 3.9366       4
                                                 3.8824       5
                                                 3.8824       5
                                                 3.8824       5
                                                 3.8279       4
                                                 3.8279       4
                                                 3.9366       4
                                                 3.9366       4
                                                 3.8279       4
                                                 3.8279       4
    5    S                   4.368       12
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       4
                                                 3.8824       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  6.979  13.958   0.079  132.52    8       48.3      140.8
    2   2   0   0  8.065  16.13    0.091   98.66    6       59.1      118.0
    3   2   2   0 11.444  22.888   0.129   47.91   12       35.4       41.1
    4   1   1   3 13.454  26.907   0.151   34.1    24      192.0     1720.8
    5   2   2   2 14.064  28.128   0.158   31.04    8      385.3     2103.1
    6   4   0   0 16.296  32.592   0.182   22.63    6      610.7     2888.8
    7   3   3   1 17.805  35.609   0.198   18.66   24      217.8     1211.9
    8   4   2   0 18.283  36.567   0.204   17.6    24       22.9       12.6
    9   2   2   4 20.1    40.2     0.223   14.28   24       19.3        7.3
   10   1   1   5 21.377  42.754   0.237   12.44   24       47.6       38.5
   11   3   3   3 21.377  42.754   0.237   12.44    8      254.3      367.2
   12   4   4   0 23.38   46.76    0.258   10.17   12     1148.8     9184.0
   13   5   3   1 24.52   49.04    0.269    9.12   48      121.8      370.9
   14   4   4   2 24.891  49.782   0.273    8.82   24        3.0        0.1
   15   6   0   0 24.891  49.782   0.273    8.82    6       88.9       23.9
   16   6   2   0 26.338  52.676   0.288    7.75   24       63.8       43.2
   17   3   3   5 27.387  54.774   0.299    7.09   24      168.2      274.7
   18   2   2   6 27.731  55.461   0.302    6.9    24      339.6     1088.7
   19   4   4   4 29.079  58.157   0.315    6.19    8      411.1      477.7
   20   1   1   7 30.064  60.128   0.325    5.75   24      262.3      541.3
   21   5   5   1 30.064  60.128   0.325    5.75   24       75.3       44.6
   22   6   4   0 30.388  60.776   0.328    5.61   24       25.8        5.1
   23   6   4   2 31.665  63.33    0.341    5.12   48       35.5       17.7
   24   5   5   3 32.604  65.208   0.35     4.81   24       43.4       12.4
   25   7   3   1 32.604  65.208   0.35     4.81   48      221.5      645.9
   26   8   0   0 34.138  68.277   0.364    4.36    6      816.2      994.7
   27   3   3   7 35.043  70.087   0.373    4.13   24      173.6      170.6
   28   4   4   6 35.343  70.685   0.375    4.06   24       10.0        0.6
   29   8   2   0 35.343  70.685   0.375    4.06   24       36.9        7.6
   30   2   2   8 36.529  73.059   0.386    3.81   24        8.9        0.4
   31   6   6   0 36.529  73.059   0.386    3.81   12      122.5       39.1
   32   5   5   5 37.41   74.819   0.394    3.65    8      154.6       39.8
   33   7   5   1 37.41   74.819   0.394    3.65   48      223.3      497.6
   34   6   6   2 37.701  75.403   0.397    3.59   24      175.7      151.8
   35   8   4   0 38.861  77.722   0.407    3.41   24      230.8      248.6
   36   1   1   9 39.724  79.448   0.415    3.29   24        4.6        0.1
   37   7   5   3 39.724  79.448   0.415    3.29   48      163.4      240.7
   38   8   4   2 40.01   80.021   0.417    3.25   48       27.6        6.8
   39   6   6   4 41.152  82.304   0.427    3.12   24       62.8       16.9
   40   9   3   1 42.004  84.008   0.434    3.04   48       45.6       17.3
   41   4   4   8 43.418  86.836   0.446    2.92   24      689.7     1904.1
   42   3   3   9 44.265  88.53    0.453    2.87   24       98.0       37.7
   43   5   5   7 44.265  88.53    0.453    2.87   24      176.8      122.7
   44   7   7   1 44.265  88.53    0.453    2.87   24       87.1       29.8
   45   8   6   0 44.547  89.094   0.455    2.85   24       85.9       28.8
   46  10   0   0 44.547  89.094   0.455    2.85    6        5.5        0.0


  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   6.979  13.958  6.33965      140.8      1.5      1.6     5.6
    2   2   0   0   8.065  16.13   5.4903       118.0      1.3      1.3     5.6
    3   1   1   3  13.454  26.907  3.31078     1720.8     18.7     19.1     5.6
    4   2   2   2  14.064  28.128  3.16983     2103.1     22.9     23.3     5.6
    5   4   0   0  16.296  32.592  2.74515     2888.8     31.5     31.9     5.6
    6   3   3   1  17.805  35.609  2.51912     1211.9     13.2     13.3     5.7
    7   3   3   3  21.377  42.754  2.11322      405.7      4.4      4.4     5.7
    8   4   4   0  23.38   46.76   1.94111     9184.0    100.0    100.0     5.7
    9   5   3   1  24.52   49.04   1.85606      370.9      4.0      4.0     5.7
   10   3   3   5  27.387  54.774  1.67453      274.7      3.0      3.0     5.8
   11   2   2   6  27.731  55.461  1.65539     1088.7     11.9     11.7     5.8
   12   4   4   4  29.079  58.157  1.58491      477.7      5.2      5.1     5.8
   13   1   1   7  30.064  60.128  1.53759      585.9      6.4      6.3     5.8
   14   7   3   1  32.604  65.208  1.42955      658.4      7.2      7.0     5.9
   15   8   0   0  34.138  68.277  1.37258      994.7     10.8     10.5     5.9
   16   3   3   7  35.043  70.087  1.34149      170.6      1.9      1.8     5.9
   17   7   5   1  37.41   74.819  1.26793      537.3      5.9      5.6     6.0
   18   6   6   2  37.701  75.403  1.25956      151.8      1.7      1.6     6.0
   19   8   4   0  38.861  77.722  1.22767      248.6      2.7      2.6     6.0
   20   7   5   3  39.724  79.448  1.20528      240.7      2.6      2.5     6.0
   21   4   4   8  43.418  86.836  1.1207      1904.1     20.7     19.3     6.1
   22   5   5   7  44.265  88.53   1.10359      190.2      2.1      1.9     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)