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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HAUCHECORNITE

1, f-hauchecornite, g-hauchecornite

Bi(1.3)Sb(0.7)Ni(9)S(8)


Tetragonal  P 4/mmm  Z = 1

R =0.067          NR =271

27 .3 .1990

Ref.Str.:

         V. Kocman, E.W. Nuffield (1974)

         * Canad. Mineral., 12, 269-274

                   Initial data from BDM-file 

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

             a =   7.3      alpha =   90.0 
             b =   7.3      beta  =   90.0 
             c =   5.402    gamma =   90.0 

    Unit cell volume (cub. angs.) =   287.87

    Molar volume ( cub.cm/mol.) =   173.4 

  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    Bi    = 1.00
   2 0.5     0.5     0.5      0.0    Bi    = 0.3 , Sb    = 0.7 
   3 0.0     0.0     0.5      0.0    Ni    = 1.00
   4 0.1808  0.5     0.2525   0.0    Ni    = 1.00
   5 0.3127  0.0     0.5      0.0    S     = 1.00
   6 0.2696  0.2696  0.0      0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.5        0.5        0.5   
     3       3     0.0        0.0        0.5   
     4       4     0.1808     0.5        0.2525
     5       5     0.3127     0.0        0.5   
     6       6     0.2696     0.2696     0.0   
     7       4     0.5        0.1808     0.2525
     8       4     0.8192     0.5        0.2525
     9       4     0.5        0.8192     0.2525
    10       5     0.0        0.3127     0.5   
    11       5     0.6873     0.0        0.5   
    12       5     0.0        0.6873     0.5   
    13       6     0.7304     0.2696     0.0   
    14       6     0.7304     0.7304     0.0   
    15       6     0.2696     0.7304     0.0   
    16       4     0.1808     0.5        0.7475
    17       4     0.5        0.1808     0.7475
    18       4     0.8192     0.5        0.7475
    19       4     0.5        0.8192     0.7475


X-ray density (g/cm cub.)   =      6.58

MU (1/cm) =    2032.658    Mass attenuation coefficient (cm**2/g) =    308.754

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

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

    1    Bi                  3.624       12
                                                 3.5366       5
                                                 3.5366       5
                                                 2.7834       6
                                                 3.5366       5
                                                 3.5366       5
                                                 3.5366       5
                                                 3.5366       5
                                                 3.5366       5
                                                 3.5366       5
                                                 2.7834       6
                                                 2.7834       6
                                                 2.7834       6
    2   Bi   ,Sb             3.624        8
                                                 3.599        6
                                                 3.599        6
                                                 3.599        6
                                                 3.599        6
                                                 3.599        6
                                                 3.599        6
                                                 3.599        6
                                                 3.599        6
    3    Ni                  3.072        4
                                                 2.283        5
                                                 2.283        5
                                                 2.283        5
                                                 2.283        5
    4    Ni                  3.072        4
                                                 2.2605       6
                                                 2.3233       5
                                                 2.3233       5
                                                 2.2605       6
    5    S                   4.368        7
                                                 3.3568       6
                                                 3.3568       6
                                                 3.2287       5
                                                 2.734        5
                                                 3.2287       5
                                                 3.3568       6
                                                 3.3568       6
    6    S                   4.368        8
                                                 3.3568       5
                                                 3.3568       5
                                                 3.3568       5
                                                 3.3568       5
                                                 3.3637       6
                                                 3.9363       6
                                                 3.3637       6
                                                 3.9363       6

  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   0   0  6.057  12.114   0.068  176.66    4        1.0        0.9
    2   0   0   1  8.198  16.396   0.093   95.42    2        7.2       12.0
    3   1   1   0  8.582  17.164   0.097   86.88    4       53.2     1186.5
    4   1   0   1 10.218  20.435   0.115   60.65    8       80.9     3829.7
    5   1   1   1 11.911  23.823   0.134   44.07    8       19.3      158.0
    6   2   0   0 12.183  24.366   0.137   42.03    4      131.4     3504.7
    7   2   1   0 13.647  27.295   0.153   33.08    8      106.2     3605.1
    8   2   0   1 14.755  29.511   0.165   28.02    8       58.7      931.8
    9   2   1   1 16.003  32.006   0.179   23.53   16      127.4     7378.9
   10   0   0   2 16.57   33.14    0.185   21.82    2       72.7      278.3
   11   2   2   0 17.364  34.729   0.194   19.71    4       44.7      190.3
   12   1   0   2 17.703  35.405   0.197   18.89    8       89.8     1470.4
   13   3   0   0 18.455  36.909   0.205   17.25    4       53.3      236.2
   14   1   1   2 18.776  37.552   0.209   16.6     8      178.3     5093.1
   15   2   2   1 19.315  38.63    0.215   15.6     8       72.8      797.5
   16   3   1   0 19.492  38.984   0.217   15.28    8      180.2     4793.6
   17   3   0   1 20.315  40.631   0.225   13.94    8       67.8      619.4
   18   2   0   2 20.78   41.559   0.23    13.26    8       66.4      564.2
   19   3   1   1 21.276  42.553   0.236   12.57   16       15.2       55.8
   20   2   1   2 21.724  43.448   0.24    12.0    16       59.2      812.1
   21   3   2   0 22.362  44.723   0.247   11.24    8        1.7        0.3
   22   3   2   1 23.972  47.944   0.264    9.6    16       69.5      895.8
   23   2   2   2 24.381  48.761   0.268    9.24    8      217.0     4203.2
   24   4   0   0 24.965  49.931   0.274    8.76    4      229.3     2222.2
   25   3   0   2 25.218  50.437   0.277    8.56    8      214.4     3799.2
   26   0   0   3 25.326  50.653   0.278    8.48    2        5.8        0.7
   27   4   1   0 25.789  51.578   0.282    8.13    8       59.2      275.6
   28   3   1   2 26.036  52.073   0.285    7.96   16       91.4     1283.1
   29   1   0   3 26.142  52.284   0.286    7.89    8       67.0      342.2
   30   4   0   1 26.456  52.912   0.289    7.67    8       13.6       13.8
   31   3   3   0 26.595  53.189   0.291    7.58    4      281.5     2900.1
   32   1   1   3 26.94   53.88    0.294    7.36    8       12.5       11.1
   33   4   1   1 27.247  54.495   0.297    7.18   16       87.0     1047.7
   34   3   3   1 28.024  56.047   0.305    6.73    8       31.4       64.2
   35   4   2   0 28.157  56.314   0.306    6.66    8       18.9       23.0
   36   3   2   2 28.39   56.78    0.309    6.54   16       42.0      222.9
   37   2   0   3 28.49   56.979   0.31     6.49    8       40.1      100.8
   38   2   1   3 29.244  58.488   0.317    6.11   16      109.7     1419.6
   39   4   2   1 29.536  59.071   0.32     5.98   16       17.1       33.6
   40   4   0   2 30.623  61.246   0.331    5.51    8      110.9      655.1
   41   4   1   2 31.346  62.691   0.338    5.24   16       15.4       23.8
   42   2   2   3 31.439  62.879   0.339    5.2     8       55.5      154.5
   43   4   3   0 31.843  63.685   0.342    5.06    8       11.1        6.0
   44   5   0   0 31.843  63.685   0.342    5.06    4        0.3        0.0
   45   3   3   2 32.059  64.118   0.345    4.99    8       35.1       59.3
   46   3   0   3 32.152  64.303   0.345    4.95    8       53.3      136.1
   47   5   1   0 32.55   65.1     0.349    4.82    8       16.9       13.3
   48   3   1   3 32.856  65.711   0.352    4.73   16        8.7        6.9
   49   4   3   1 33.129  66.257   0.355    4.65   16       74.7      500.1
   50   5   0   1 33.129  66.257   0.355    4.65    8       57.6      148.9
   51   4   2   2 33.461  66.922   0.358    4.55   16      109.8     1058.6
   52   5   1   1 33.822  67.644   0.361    4.45   16       27.0       62.5
   53   5   2   0 34.627  69.254   0.369    4.24    8       99.3      402.8
   54   0   0   4 34.776  69.552   0.37     4.2     2      280.5      797.3
   55   3   2   3 34.923  69.847   0.372    4.16   16       60.9      298.3
   56   1   0   4 35.454  70.907   0.377    4.04    8        3.4        0.4
   57   5   2   1 35.863  71.726   0.38     3.95   16      121.5     1126.1
   58   1   1   4 36.126  72.252   0.383    3.89    8       46.1       79.8
   59   4   4   0 36.648  73.296   0.387    3.79    4      110.1      221.6
   60   4   3   2 36.851  73.702   0.389    3.75   16       94.4      645.1
   61   5   0   2 36.851  73.702   0.389    3.75    8       18.6       12.5
   62   4   0   3 36.938  73.875   0.39     3.73    8       16.2        9.5
   63   2   0   4 37.456  74.913   0.395    3.64    8       91.9      296.4
   64   5   1   2 37.513  75.026   0.395    3.63   16      145.2     1475.8
   65   4   1   3 37.6    75.199   0.396    3.61   16       79.5      440.9
   66   4   4   1 37.857  75.714   0.398    3.57    8       27.6       26.2
   67   5   3   0 37.971  75.943   0.399    3.55    8      100.7      347.1
   68   2   1   4 38.115  76.23    0.401    3.53   16       66.6      301.5
   69   3   3   3 38.257  76.515   0.402    3.5     8       19.9       13.4
   70   5   3   1 39.167  78.333   0.41     3.37   16        5.2        1.8
   71   6   0   0 39.28   78.559   0.411    3.35    4      194.2      609.7
   72   5   2   2 39.478  78.956   0.413    3.32   16       53.9      186.1
   73   4   2   3 39.563  79.126   0.413    3.31   16       16.2       16.8
   74   6   1   0 39.929  79.858   0.417    3.26    8       12.9        5.3
   75   2   2   4 40.071  80.141   0.418    3.25    8       42.8       57.5
   76   6   0   1 40.464  80.927   0.421    3.2     8       50.7       79.3
   77   3   0   4 40.717  81.434   0.423    3.17    8       25.7       20.2
   78   6   1   1 41.109  82.217   0.427    3.13   16       70.6      301.3
   79   3   1   4 41.361  82.722   0.429    3.1    16      129.0      995.6
   80   4   4   2 41.416  82.833   0.429    3.09    8      136.5      556.3
   81   6   2   0 41.863  83.726   0.433    3.05    8      128.6      486.8
   82   5   4   0 42.504  85.008   0.439    2.99    8       40.4       47.3
   83   5   3   2 42.699  85.398   0.44     2.98   16       81.6      382.7
   84   4   3   3 42.783  85.566   0.441    2.97   16       65.4      245.1
   85   5   0   3 42.783  85.566   0.441    2.97    8       51.8       76.9
   86   6   2   1 43.033  86.066   0.443    2.95   16       24.3       33.8
   87   3   2   4 43.284  86.567   0.445    2.93   16        2.9        0.5
   88   5   1   3 43.422  86.844   0.446    2.92   16       22.2       27.7
   89   5   4   1 43.672  87.344   0.448    2.91   16       68.8      265.8
   90   6   0   2 43.977  87.955   0.451    2.89    8       13.2        4.9
   91   6   1   2 44.615  89.231   0.456    2.85   16       52.0      148.7


  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   0   8.582  17.164  5.16188     1186.5     16.1     16.3     5.6
    2   1   0   1  10.218  20.435  4.34235     3829.7     51.9     52.4     5.6
    3   1   1   1  11.911  23.823  3.732        158.0      2.1      2.2     5.6
    4   2   0   0  12.183  24.366  3.65        3504.7     47.5     47.8     5.6
    5   2   1   0  13.647  27.295  3.26466     3605.1     48.9     49.0     5.6
    6   2   0   1  14.755  29.511  3.02435      931.8     12.6     12.7     5.6
    7   2   1   1  16.003  32.006  2.79405     7378.9    100.0    100.0     5.6
    8   0   0   2  16.57   33.14   2.701        278.3      3.8      3.8     5.6
    9   2   2   0  17.364  34.729  2.58094      190.3      2.6      2.6     5.7
   10   1   0   2  17.703  35.405  2.53316     1470.4     19.9     19.9     5.7
   11   3   0   0  18.455  36.909  2.43333      236.2      3.2      3.2     5.7
   12   1   1   2  18.776  37.552  2.39317     5093.1     69.0     68.7     5.7
   13   2   2   1  19.315  38.63   2.32879      797.5     10.8     10.7     5.7
   14   3   1   0  19.492  38.984  2.30846     4793.6     65.0     64.5     5.7
   15   3   0   1  20.315  40.631  2.21864      619.4      8.4      8.3     5.7
   16   2   0   2  20.78   41.559  2.17118      564.2      7.6      7.6     5.7
   17   2   1   2  21.724  43.448  2.08108      812.1     11.0     10.9     5.7
   18   3   2   1  23.972  47.944  1.89587      895.8     12.1     11.9     5.7
   19   2   2   2  24.381  48.761  1.866       4203.2     57.0     56.0     5.7
   20   4   0   0  24.965  49.931  1.825       2222.2     30.1     29.6     5.7
   21   3   0   2  25.218  50.437  1.80787     3799.2     51.5     50.5     5.8
   22   4   1   0  25.789  51.578  1.77051      275.6      3.7      3.7     5.8
   23   3   1   2  26.036  52.073  1.75486     1283.1     17.4     17.0     5.8
   24   1   0   3  26.142  52.284  1.74827      342.2      4.6      4.5     5.8
   25   3   3   0  26.595  53.189  1.72063     2900.1     39.3     38.4     5.8
   26   4   1   1  27.247  54.495  1.68245     1047.7     14.2     13.9     5.8
   27   3   2   2  28.39   56.78   1.62004      222.9      3.0      2.9     5.8
   28   2   0   3  28.49   56.979  1.61485      100.8      1.4      1.3     5.8
   29   2   1   3  29.244  58.488  1.57673     1419.6     19.2     18.7     5.8
   30   4   0   2  30.623  61.246  1.51217      655.1      8.9      8.6     5.8
   31   2   2   3  31.439  62.879  1.47677      154.5      2.1      2.0     5.9
   32   3   0   3  32.152  64.303  1.44745      136.1      1.8      1.8     5.9
   33   4   3   1  33.129  66.257  1.40943      649.0      8.8      8.4     5.9
   34   4   2   2  33.461  66.922  1.39703     1058.6     14.3     13.7     5.9
   35   5   2   0  34.627  69.254  1.35558      402.8      5.5      5.2     5.9
   36   0   0   4  34.776  69.552  1.3505       797.3     10.8     10.3     5.9
   37   3   2   3  34.923  69.847  1.34551      298.3      4.0      3.9     5.9
   38   5   2   1  35.863  71.726  1.31481     1126.1     15.3     14.5     5.9
   39   1   1   4  36.126  72.252  1.30652       79.8      1.1      1.0     5.9
   40   4   4   0  36.648  73.296  1.29047      221.6      3.0      2.8     6.0
   41   4   3   2  36.851  73.702  1.28437      657.6      8.9      8.4     6.0
   42   2   0   4  37.456  74.913  1.26658      296.4      4.0      3.8     6.0
   43   5   1   2  37.513  75.026  1.26494     1475.8     20.0     18.9     6.0
   44   4   1   3  37.6    75.199  1.26247      440.9      6.0      5.6     6.0
   45   5   3   0  37.971  75.943  1.25194      347.1      4.7      4.4     6.0
   46   2   1   4  38.115  76.23   1.24794      301.5      4.1      3.8     6.0
   47   6   0   0  39.28   78.559  1.21667      609.7      8.3      7.7     6.0
   48   5   2   2  39.478  78.956  1.21155      186.1      2.5      2.4     6.0
   49   6   0   1  40.464  80.927  1.18693       79.3      1.1      1.0     6.1
   50   6   1   1  41.109  82.217  1.17155      301.3      4.1      3.8     6.1
   51   3   1   4  41.361  82.722  1.16568      995.6     13.5     12.5     6.1
   52   4   4   2  41.416  82.833  1.1644       556.3      7.5      7.0     6.1
   53   6   2   0  41.863  83.726  1.15423      486.8      6.6      6.1     6.1
   54   5   3   2  42.699  85.398  1.13586      382.7      5.2      4.8     6.1
   55   4   3   3  42.783  85.566  1.13406      322.0      4.4      4.0     6.1
   56   5   4   1  43.672  87.344  1.1155       265.8      3.6      3.3     6.2
   57   6   1   2  44.615  89.231  1.09673      148.7      2.0      1.8     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)