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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HEIDEITE

1, syn, f-sulfospinelides, g-brezinaite

FeTi(2)S(4)


Monoclinic  I 2/m  Z = 2

I2/m

25 .7 .8

Ref.Str.:

         Takahashi T., Yamada O. (1973)

         * J. Solid State Chem., 7, 25-30

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   5.953    alpha =   90.0 
             b =   3.437    beta  =   90.1 
             c =  11.948    gamma =   90.0 

    Unit cell volume (cub. angs.) =   244.46

    Molar volume ( cub.cm/mol.) =    73.62

  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    = 1.00
   2 0.0     0.0     0.25     0.0    Ti    = 1.00
   3 0.3333  0.0     0.375    0.0    S     = 1.00
   4 0.3333  0.0     0.875    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     0.0        0.0        0.25  
     3       3     0.3333     0.0        0.375 
     4       4     0.3333     0.0        0.875 
     5       2     0.0        0.0        0.75  
     6       3     0.6667     0.0        0.625 
     7       4     0.6667     0.0        0.125 
     8       1     0.5        0.5        0.5   
     9       2     0.5        0.5        0.25  
    10       3     0.1667     0.5        0.125 
    11       4     0.1667     0.5        0.625 
    12       2     0.5        0.5        0.75  
    13       3     0.8333     0.5        0.875 
    14       4     0.8333     0.5        0.375 


X-ray density (g/cm cub.)   =      3.8 

MU (1/cm) =     677.629    Mass attenuation coefficient (cm**2/g) =    178.271

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

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

    1    Fe                  3.144        6
                                                 2.4856       4
                                                 2.4856       4
                                                 2.4825       3
                                                 2.4825       3
                                                 2.4825       3
                                                 2.4825       3
    2    Ti                  3.12         6
                                                 2.4815       3
                                                 2.4815       4
                                                 2.4846       3
                                                 2.4846       3
                                                 2.4846       4
                                                 2.4846       4
    3    S                   4.368       12
                                                 3.437        3
                                                 3.437        3
                                                 3.5832       3
                                                 3.589        4
                                                 3.5846       3
                                                 3.5846       3
                                                 3.5875       4
                                                 3.5875       4
                                                 3.437        4
                                                 3.437        4
                                                 3.437        4
                                                 3.437        4
    4    S                   4.368       12
                                                 3.437        4
                                                 3.437        4
                                                 3.589        3
                                                 3.5832       4
                                                 3.5875       3
                                                 3.5875       3
                                                 3.5846       4
                                                 3.5846       4
                                                 3.437        3
                                                 3.437        3
                                                 3.437        3
                                                 3.437        3

  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  8.611  17.222   0.084   86.28    2       31.5      286.9
    2   1   0  -1  9.657  19.315   0.094   68.15    2       47.8      521.6
    3   1   0   1  9.671  19.342   0.094   67.95    2       47.8      519.8
    4   1   0  -3 15.664  31.328   0.151   24.64    2       43.6      156.6
    5   1   0   3 15.69   31.38    0.151   24.55    2       43.6      155.9
    6   0   1   1 15.712  31.424   0.151   24.48    4       43.5      310.6
    7   0   0   4 17.425  34.849   0.167   19.56    2       14.3       13.4
    8   1   1   0 17.488  34.976   0.168   19.41    4       62.4      506.2
    9   2   0   0 17.488  34.976   0.168   19.41    2       62.4      253.0
   10   2   0  -2 19.603  39.207   0.188   15.09    2       54.6      150.4
   11   1   1  -2 19.61   39.221   0.188   15.08    4      104.1     1093.7
   12   1   1   2 19.625  39.249   0.188   15.06    4       54.5      299.8
   13   2   0   2 19.632  39.264   0.188   15.04    2      104.0      545.0
   14   0   1   3 20.106  40.212   0.192   14.27    4       40.6      157.7
   15   1   0  -5 23.772  47.544   0.225    9.79    2       38.4       48.2
   16   1   0   5 23.803  47.605   0.226    9.76    2       38.4       48.0
   17   2   1  -1 23.855  47.71    0.226    9.71    4       38.3       95.4
   18   2   1   1 23.867  47.734   0.226    9.7     4       38.3       95.3
   19   2   0  -4 25.079  50.158   0.237    8.67    2      138.2      554.1
   20   1   1  -4 25.09   50.181   0.237    8.66    4      138.2     1106.5
   21   1   1   4 25.114  50.228   0.237    8.64    4      138.1     1103.2
   22   2   0   4 25.126  50.251   0.237    8.63    2      138.1      550.8
   23   0   0   6 26.691  53.382   0.251    7.52    2       21.5       11.6
   24   0   1   5 27.122  54.245   0.255    7.25    4       36.4       64.3
   25   2   1  -3 27.151  54.301   0.255    7.23    4       36.4       64.1
   26   3   0  -1 27.181  54.363   0.255    7.22    2       36.4       31.9
   27   2   1   3 27.184  54.367   0.255    7.21    4       36.4       63.9
   28   3   0   1 27.198  54.396   0.255    7.21    2       36.4       31.9
   29   3   0  -3 30.216  60.432   0.281    5.68    2       34.7       22.9
   30   3   0   3 30.263  60.525   0.282    5.66    2       34.7       22.8
   31   0   2   0 31.365  62.73    0.291    5.23    2      161.3      455.2
   32   3   1   0 31.365  62.731   0.291    5.23    4      161.3      910.3
   33   2   0  -6 32.683  65.367   0.302    4.78    2       81.6      106.7
   34   1   1  -6 32.698  65.396   0.302    4.78    4       43.2       59.7
   35   1   1   6 32.728  65.455   0.302    4.77    4       81.6      212.4
   36   2   0   6 32.743  65.485   0.302    4.76    2       43.2       29.7
   37   3   1  -2 32.778  65.556   0.303    4.75    4       19.2       11.7
   38   0   2   2 32.792  65.585   0.303    4.75    4       19.2       11.7
   39   3   1   2 32.807  65.615   0.303    4.74    4       19.2       11.7
   40   1   0  -7 33.018  66.036   0.305    4.68    2       33.2       17.3
   41   1   0   7 33.052  66.105   0.305    4.67    2       33.2       17.2
   42   2   1  -5 33.07   66.14    0.305    4.66    4       33.2       34.4
   43   2   1   5 33.119  66.239   0.305    4.65    4       33.2       34.2
   44   1   2  -1 33.151  66.303   0.306    4.64    4       33.1       34.1
   45   1   2   1 33.156  66.313   0.306    4.64    4       33.1       34.1
   46   0   1   7 35.81   71.62    0.327    3.96    4       31.8       26.8
   47   3   0  -5 35.832  71.664   0.327    3.96    2       31.8       13.4
   48   1   2  -3 35.898  71.797   0.328    3.94    4       31.8       26.6
   49   3   0   5 35.903  71.806   0.328    3.94    2       31.8       13.3
   50   1   2   3 35.913  71.825   0.328    3.94    4       31.8       26.6
   51   0   0   8 36.791  73.583   0.335    3.76    2      149.1      279.6
   52   3   1  -4 36.877  73.753   0.335    3.74    4       12.1        3.7
   53   0   2   4 36.904  73.809   0.336    3.74    4       12.1        3.7
   54   3   1   4 36.933  73.866   0.336    3.73    4       12.1        3.7
   55   2   2   0 36.942  73.885   0.336    3.73    4       46.3       53.4
   56   4   0   0 36.943  73.885   0.336    3.73    2       46.3       26.7
   57   4   0  -2 38.253  76.505   0.346    3.5     2       75.8       67.4
   58   2   2  -2 38.262  76.523   0.346    3.5     4       40.8       39.1
   59   2   2   2 38.28   76.56    0.346    3.5     4       75.8      134.5
   60   4   0   2 38.29   76.579   0.346    3.5     2       40.8       19.5
   61   2   1  -7 41.098  82.195   0.367    3.13    4       29.5       18.2
   62   2   1   7 41.161  82.322   0.368    3.12    4       29.4       18.1
   63   1   2  -5 41.173  82.345   0.368    3.12    4       29.4       18.1
   64   1   2   5 41.195  82.391   0.368    3.12    4       29.4       18.1
   65   4   1  -1 41.23   82.46    0.368    3.11    4       29.4       18.0
   66   4   1   1 41.248  82.497   0.369    3.11    4       29.4       18.0
   67   2   0  -8 42.036  84.072   0.374    3.03    2       42.2       18.1
   68   1   1  -8 42.054  84.108   0.374    3.03    4       42.2       36.2
   69   1   1   8 42.09   84.18    0.375    3.03    4       42.2       36.1
   70   2   0   8 42.108  84.217   0.375    3.03    2       42.2       18.0
   71   4   0  -4 42.146  84.291   0.375    3.03    2      106.9      115.8
   72   2   2  -4 42.163  84.327   0.375    3.02    4      106.9      231.4
   73   2   2   4 42.199  84.399   0.375    3.02    4      106.9      230.9
   74   4   0   4 42.218  84.436   0.376    3.02    2      106.9      115.3
   75   3   1  -6 43.393  86.786   0.384    2.92    4       16.2        5.2
   76   0   2   6 43.433  86.867   0.384    2.92    4       16.2        5.1
   77   3   1   6 43.474  86.948   0.385    2.92    4       16.2        5.1
   78   1   0  -9 43.635  87.27    0.386    2.91    2       28.4        7.9
   79   1   0   9 43.675  87.351   0.386    2.91    2       28.4        7.9
   80   3   0  -7 43.681  87.361   0.386    2.91    2       28.4        7.9
   81   3   0   7 43.775  87.55    0.387    2.9     2       28.4        7.8
   82   4   1  -3 43.792  87.583   0.387    2.9     4       28.4       15.6
   83   3   2  -1 43.83   87.66    0.387    2.9     4       28.4       15.6
   84   3   2   1 43.843  87.687   0.387    2.89    4       28.4       15.6
   85   4   1   3 43.846  87.691   0.387    2.89    4       28.4       15.6


  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   8.611  17.222  5.97399      286.9      8.7      8.9     5.6
    2   1   0  -1   9.657  19.315  5.33197     1041.4     31.4     32.3     5.6
    3   1   0  -3  15.664  31.328  3.31285      312.4      9.4      9.6     5.6
    4   0   1   1  15.712  31.424  3.30305      310.6      9.4      9.6     5.6
    5   1   1   0  17.488  34.976  2.97652      759.2     22.9     23.3     5.7
    6   1   1   2  19.625  39.249  2.66322     2088.9     63.0     63.8     5.7
    7   0   1   3  20.106  40.212  2.60203      157.7      4.8      4.8     5.7
    8   1   0  -5  23.772  47.544  2.21894       48.2      1.5      1.5     5.7
    9   1   0   5  23.803  47.605  2.21627       48.0      1.4      1.5     5.7
   10   2   1  -1  23.855  47.71   2.21169      190.8      5.8      5.8     5.7
   11   1   1  -4  25.09   50.181  2.10933     3314.6    100.0    100.0     5.7
   12   0   1   5  27.122  54.245  1.962        128.5      3.9      3.9     5.8
   13   2   1   3  27.184  54.367  1.95791      127.7      3.9      3.8     5.8
   14   3   1   0  31.365  62.731  1.71849     1365.5     41.2     40.5     5.9
   15   2   0  -6  32.683  65.367  1.65642      166.3      5.0      4.9     5.9
   16   1   1   6  32.728  65.455  1.65443      242.1      7.3      7.1     5.9
   17   2   1  -5  33.07   66.14   1.63921       51.6      1.6      1.5     5.9
   18   2   1   5  33.119  66.239  1.63705       34.2      1.0      1.0     5.9
   19   1   2  -1  33.151  66.303  1.63564       68.2      2.1      2.0     5.9
   20   0   1   7  35.81   71.62   1.52872       40.2      1.2      1.2     5.9
   21   1   2  -3  35.898  71.797  1.52547       66.6      2.0      1.9     5.9
   22   0   0   8  36.791  73.583  1.4935       279.6      8.4      8.1     6.0
   23   4   0   0  36.943  73.885  1.48825       83.8      2.5      2.4     6.0
   24   2   2   2  38.28   76.56   1.44383      260.5      7.9      7.5     6.0
   25   2   1   7  41.161  82.322  1.35899       36.2      1.1      1.0     6.1
   26   4   1  -1  41.23   82.46   1.35712       36.0      1.1      1.0     6.1
   27   1   1  -8  42.054  84.108  1.33535       54.3      1.6      1.5     6.1
   28   1   1   8  42.09   84.18   1.33442       54.1      1.6      1.5     6.1
   29   2   2  -4  42.163  84.327  1.33254      347.2     10.5      9.9     6.1
   30   2   2   4  42.199  84.399  1.33161      346.3     10.4      9.8     6.1
   31   3   2  -1  43.83   87.66   1.29161       46.8      1.4      1.3     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)