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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FERROKESTERITE

1, from Cligga mine, England

Cu(2)[Fe(0.66)Zn(33)]SnS(4)


Tetragonal  I 4(-)  Z = 2

I4(-)

21 .6 .1999

Ref.Str.:

         Hall S.R., Szymanski J.T., Stewart J.M. (1978)

         * Canad. Mineral., 16, 131-137

Ref.Composition & Lattice:

         Rissin S.A., Owens A.R. (1989)

         * Canad. Miner., 27, 673-688

Reserv:

         The coordinates of atoms are from kesterite.   N.A.D.

                   Initial data from BDM-file 

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

             a =   5.433    alpha =   90.0 
             b =   5.433    beta  =   90.0 
             c =  10.884    gamma =   90.0 

    Unit cell volume (cub. angs.) =   321.27

    Molar volume ( cub.cm/mol.) =    96.76

  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    Fe    = 0.66, Zn    = 0.33
   2 0.5     0.5     0.0      0.0    Sn    = 1.00
   3 0.0     0.5     0.25     0.0    Cu    = 1.00
   4 0.5     0.0     0.25     0.0    Cu    = 1.00
   5 0.756   0.7566  0.8722   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        0.0   
     3       3     0.0        0.5        0.25  
     4       4     0.5        0.0        0.25  
     5       5     0.756      0.7566     0.8722
     6       3     0.5        0.0        0.75  
     7       4     0.0        0.5        0.75  
     8       5     0.7566     0.244      0.1278
     9       5     0.244      0.2434     0.8722
    10       5     0.2434     0.756      0.1278
    11       1     0.5        0.5        0.5   
    12       2     0.0        0.0        0.5   
    13       5     0.744      0.7434     0.3722
    14       5     0.7434     0.256      0.6278
    15       5     0.256      0.2566     0.3722
    16       5     0.2566     0.744      0.6278


X-ray density (g/cm cub.)   =      4.47

MU (1/cm) =     765.017    Mass attenuation coefficient (cm**2/g) =    171.182

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

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

    1   Fe   ,Zn             3.18         4
                                                 2.3326       5
                                                 2.3326       5
                                                 2.3326       5
                                                 2.3326       5
    2    Sn                  3.408        4
                                                 2.411        5
                                                 2.411        5
                                                 2.411        5
                                                 2.411        5
    3    Cu                  3.36         4
                                                 2.335        5
                                                 2.335        5
                                                 2.335        5
                                                 2.335        5
    4    Cu                  3.36         4
                                                 2.3388       5
                                                 2.3388       5
                                                 2.3388       5
                                                 2.3388       5
    5    S                   4.368       12
                                                 3.8408       5
                                                 3.9364       5
                                                 3.7449       5
                                                 3.8475       5
                                                 3.8383       5
                                                 3.9385       5
                                                 3.8408       5
                                                 3.9364       5
                                                 3.8003       5
                                                 3.805        5
                                                 3.805        5
                                                 3.8003       5

  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   0   0   2  9.46   18.92    0.092   71.11    2       28.6      112.9
    2   1   0   1 10.603  21.206   0.103   56.16    8       39.8      689.1
    3   1   1   0 13.464  26.927   0.13    34.05    4       28.9      110.4
    4   1   1   2 16.559  33.118   0.159   21.85    8      255.5    11057.7
    5   1   0   3 17.245  34.49    0.166   20.01    8       42.6      282.0
    6   0   0   4 19.191  38.383   0.184   15.82    2      136.7      573.1
    7   2   0   0 19.224  38.449   0.184   15.76    4      136.8     1142.5
    8   2   0   2 21.593  43.186   0.206   12.16    8       24.3       55.6
    9   1   2   1 22.16   44.32    0.211   11.47    8       40.5      145.9
   10   2   1   1 22.16   44.32    0.211   11.47    8       40.1      142.9
   11   1   1   4 23.755  47.51    0.225    9.8     8       20.2       31.0
   12   1   0   5 26.274  52.548   0.247    7.8     8       38.0       87.2
   13   1   2   3 26.3    52.599   0.248    7.78    8       33.6       68.2
   14   2   1   3 26.3    52.599   0.248    7.78    8       34.1       70.1
   15   2   0   4 27.728  55.456   0.26     6.9     8      285.3     4351.3
   16   2   2   0 27.753  55.506   0.26     6.88    4      285.2     2169.0
   17   0   0   6 29.544  59.087   0.276    5.98    2       23.3        6.3
   18   2   2   2 29.592  59.183   0.276    5.95    8       12.7        7.4
   19   3   0   1 30.046  60.092   0.28     5.75    8       40.8       74.1
   20   1   3   0 31.374  62.748   0.291    5.23    4       13.8        3.9
   21   3   1   0 31.374  62.748   0.291    5.23    4       13.9        3.9
   22   1   1   6 33.045  66.089   0.305    4.67    8      208.4     1572.0
   23   1   3   2 33.09   66.179   0.305    4.66    8      208.2     1565.4
   24   3   1   2 33.09   66.179   0.305    4.66    8      208.2     1565.3
   25   1   2   5 33.483  66.967   0.308    4.54    8       31.8       35.5
   26   2   1   5 33.483  66.967   0.308    4.54    8       32.1       36.4
   27   3   0   3 33.506  67.011   0.309    4.54    8       27.2       26.0
   28   2   2   4 34.75   69.5     0.319    4.21    8      122.6      489.7
   29   2   0   6 36.364  72.729   0.331    3.84    8        4.5        0.6
   30   1   0   7 36.753  73.505   0.334    3.77    8       30.4       26.9
   31   2   3   1 36.817  73.634   0.335    3.75    8       27.4       21.8
   32   3   2   1 36.817  73.634   0.335    3.75    8       26.9       21.1
   33   1   3   4 38.004  76.008   0.344    3.54    8       12.3        4.2
   34   3   1   4 38.004  76.008   0.344    3.54    8       12.3        4.1
   35   3   0   5 39.977  79.954   0.359    3.26    8       26.6       17.8
   36   2   3   3 39.998  79.996   0.359    3.25    8       37.4       35.3
   37   3   2   3 39.998  79.996   0.359    3.25    8       37.7       35.9
   38   0   0   8 41.106  82.211   0.368    3.13    2      244.0      360.7
   39   4   0   0 41.189  82.377   0.368    3.12    4      243.6      717.1
   40   2   2   6 42.704  85.408   0.379    2.98    8       16.2        6.1
   41   4   0   2 42.745  85.491   0.379    2.97    8        7.2        1.2
   42   1   2   7 43.077  86.153   0.382    2.95    8       33.2       25.2
   43   2   1   7 43.077  86.153   0.382    2.95    8       32.8       24.6
   44   1   4   1 43.138  86.277   0.382    2.94    8       29.7       20.1
   45   4   1   1 43.138  86.277   0.382    2.94    8       30.3       21.0
   46   1   1   8 44.223  88.447   0.39     2.87    8       12.8        3.6
   47   3   3   0 44.306  88.611   0.39     2.87    4        9.9        1.1
   48   1   3   6 45.813  91.625   0.401    2.79    8      181.6      713.5
   49   3   1   6 45.813  91.625   0.401    2.79    8      181.6      713.5
   50   3   3   2 45.854  91.707   0.401    2.79    8      181.5      712.3
   51   2   3   5 46.215  92.43    0.404    2.78    8       35.0       26.4
   52   3   2   5 46.215  92.43    0.404    2.78    8       35.2       26.7
   53   1   4   3 46.236  92.472   0.404    2.78    8       33.0       23.4
   54   4   1   3 46.236  92.472   0.404    2.78    8       32.3       22.5
   55   2   0   8 47.332  94.664   0.411    2.75    8      106.9      243.4
   56   4   0   4 47.394  94.788   0.411    2.75    8      107.0      243.5
   57   2   4   0 47.415  94.829   0.412    2.75    4      107.0      121.8
   58   4   2   0 47.415  94.829   0.412    2.75    4      107.0      121.8
   59   2   4   2 48.972  97.944   0.422    2.73    8       10.2        2.2
   60   4   2   2 48.972  97.944   0.422    2.73    8       10.2        2.2
   61   1   0   9 49.265  98.529   0.424    2.73    8       28.1       16.7
   62   3   0   7 49.306  98.612   0.424    2.73    8       35.2       26.3
   63   3   3   4 50.531 101.063   0.432    2.74    8        8.1        1.4
   64   1   4   5 52.513 105.025   0.444    2.79    8       31.5       21.5
   65   4   1   5 52.513 105.025   0.444    2.79    8       31.0       20.8
   66   2   2   8 53.673 107.347   0.45     2.83    8      217.0     1033.7
   67   2   4   4 53.738 107.476   0.451    2.83    8      216.8     1032.6
   68   4   2   4 53.738 107.476   0.451    2.83    8      216.8     1032.6
   69   0   0  10 55.267 110.533   0.459    2.92    2        3.1        0.1
   70   4   0   6 55.354 110.709   0.46     2.92    8       13.2        4.0
   71   1   2   9 55.708 111.417   0.462    2.95    8       30.1       20.7
   72   2   1   9 55.708 111.417   0.462    2.95    8       29.9       20.4
   73   2   3   7 55.753 111.505   0.462    2.95    8       23.3       12.4
   74   3   2   7 55.753 111.505   0.462    2.95    8       22.9       12.0
   75   3   4   1 55.819 111.638   0.462    2.95    8       34.1       26.6
   76   4   3   1 55.819 111.638   0.462    2.95    8       33.6       25.8
   77   5   0   1 55.819 111.638   0.462    2.95    8       20.4        9.5
   78   1   3   8 56.995 113.99    0.469    3.04    8       10.5        2.6
   79   3   1   8 56.995 113.99    0.469    3.04    8       10.5        2.6
   80   1   5   0 57.085 114.169   0.469    3.05    4        7.5        0.7
   81   5   1   0 57.085 114.169   0.469    3.05    4        7.3        0.6
   82   1   1  10 58.667 117.333   0.477    3.19    8      162.5      653.5
   83   3   3   6 58.759 117.518   0.478    3.2     8      162.5      654.8
   84   1   5   2 58.806 117.611   0.478    3.21    8      162.3      654.3
   85   5   1   2 58.806 117.611   0.478    3.21    8      162.3      654.3
   86   3   4   3 59.238 118.476   0.48     3.25    8       23.3       13.7
   87   4   3   3 59.238 118.476   0.48     3.25    8       24.1       14.6
   88   5   0   3 59.238 118.476   0.48     3.25    8       36.3       33.2


  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   0   0   2   9.46   18.92   5.442        112.9      1.0      1.0     5.6
    2   1   0   1  10.603  21.206  4.86103      689.1      6.2      6.3     5.6
    3   1   1   2  16.559  33.118  3.13847    11057.7    100.0    100.0     5.6
    4   1   0   3  17.245  34.49   3.01714      282.0      2.6      2.5     5.7
    5   0   0   4  19.191  38.383  2.721        573.1      5.2      5.2     5.7
    6   2   0   0  19.224  38.449  2.7165      1142.5     10.3     10.3     5.7
    7   1   2   1  22.16   44.32   2.37134      288.8      2.6      2.6     5.7
    8   1   0   5  26.274  52.548  2.02065      225.6      2.0      2.0     5.8
    9   2   0   4  27.728  55.456  1.92244     6520.3     59.0     57.5     5.8
   10   1   1   6  33.045  66.089  1.64033     1572.0     14.2     13.7     5.9
   11   1   3   2  33.09   66.179  1.63836     3130.7     28.3     27.2     5.9
   12   2   2   4  34.75   69.5    1.56924      489.7      4.4      4.2     5.9
   13   0   0   8  41.106  82.211  1.3605       360.7      3.3      3.0     6.1
   14   4   0   0  41.189  82.377  1.35825      717.1      6.5      6.0     6.1
   15   3   1   6  45.813  91.625  1.24739     1427.0     12.9     11.7     6.2
   16   3   3   2  45.854  91.707  1.24652      712.3      6.4      5.8     6.2
   17   2   0   8  47.332  94.664  1.21646      243.4      2.2      2.0     6.3
   18   4   0   4  47.394  94.788  1.21526      487.0      4.4      4.0     6.3
   19   2   2   8  53.673 107.347  1.11023     1033.7      9.3      8.0     6.6
   20   2   4   4  53.738 107.476  1.10931     2065.3     18.7     16.0     6.6
   21   1   1  10  58.667 117.333  1.04718      653.5      5.9      4.8     7.0
   22   3   3   6  58.759 117.518  1.04616      654.8      5.9      4.8     7.0
   23   5   1   2  58.806 117.611  1.04565     1308.6     11.8      9.6     7.0

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)