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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DAUBREELITE

4, t-spinel, syn, f-sulfospinelides, g-daubreelite

[Fe(0.8)Cu(0.2)]Cr(2)S(4)


Cubic  F d3m  Z = 8

Fd3m

24 .8 .1907

Ref.Str.:

         Babaev G.Y., Kocharov A.G., Ptasevich K., Yamzin I.I., Vinnik M.A.,

         Saksonov Y.G. et al. (1975)

         * Kristallography, 20, 335-339

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   9.955    alpha =   90.0 
             b =   9.955    beta  =   90.0 
             c =   9.955    gamma =   90.0 

    Unit cell volume (cub. angs.) =   986.56

    Molar volume ( cub.cm/mol.) =    74.28

  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      0.5    Fe    = 0.8 , Cu    = 0.2 
   2 0.625   0.625   0.625    0.5    Cr    = 1.00
   3 0.383   0.383   0.383    0.5    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     0.625      0.625      0.625 
     3       3     0.383      0.383      0.383 
     4       1     0.75       0.75       0.25  
     5       1     0.0        0.5        0.5   
     6       1     0.25       0.75       0.75  
     7       2     0.125      0.375      0.875 
     8       2     0.375      0.875      0.125 
     9       2     0.875      0.125      0.375 
    10       3     0.367      0.133      0.633 
    11       3     0.617      0.117      0.883 
    12       3     0.633      0.367      0.133 
    13       1     0.75       0.25       0.75  
    14       1     0.5        0.0        0.5   
    15       2     0.125      0.875      0.375 
    16       2     0.875      0.375      0.125 
    17       2     0.375      0.125      0.875 
    18       3     0.367      0.633      0.133 
    19       3     0.117      0.617      0.883 
    20       3     0.133      0.367      0.633 
    21       1     0.25       0.25       0.25  
    22       1     0.5        0.5        0.0   
    23       2     0.375      0.375      0.625 
    24       2     0.375      0.625      0.375 
    25       2     0.125      0.625      0.125 
    26       2     0.875      0.625      0.875 
    27       2     0.125      0.125      0.625 
    28       2     0.625      0.375      0.375 
    29       2     0.625      0.125      0.125 
    30       2     0.625      0.875      0.875 
    31       2     0.875      0.875      0.625 
    32       3     0.617      0.617      0.383 
    33       3     0.133      0.867      0.133 
    34       3     0.883      0.383      0.883 
    35       3     0.633      0.867      0.633 
    36       3     0.883      0.883      0.383 
    37       3     0.867      0.133      0.133 
    38       3     0.383      0.883      0.883 
    39       3     0.867      0.633      0.633 
    40       3     0.117      0.117      0.383 
    41       3     0.383      0.617      0.617 
    42       3     0.617      0.383      0.617 
    43       3     0.133      0.633      0.367 
    44       3     0.867      0.367      0.367 
    45       3     0.117      0.383      0.117 
    46       3     0.883      0.617      0.117 
    47       3     0.367      0.367      0.867 
    48       3     0.633      0.633      0.867 
    49       3     0.617      0.883      0.117 
    50       3     0.383      0.117      0.117 
    51       3     0.367      0.867      0.367 
    52       3     0.633      0.133      0.367 
    53       3     0.867      0.867      0.867 
    54       3     0.133      0.133      0.867 
    55       3     0.883      0.117      0.617 
    56       3     0.117      0.883      0.617 


X-ray density (g/cm cub.)   =      3.9 

MU (1/cm) =     813.815    Mass attenuation coefficient (cm**2/g) =    208.749

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

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

    1   Fe   ,Cu             3.36         4
                                                 2.2933       3
                                                 2.2933       3
                                                 2.2933       3
                                                 2.2933       3
    2    Cr                  3.18         6
                                                 2.4117       3
                                                 2.4117       3
                                                 2.4117       3
                                                 2.4117       3
                                                 2.4117       3
                                                 2.4117       3
    3    S                   4.368       12
                                                 3.5232       3
                                                 3.5232       3
                                                 3.5232       3
                                                 3.5232       3
                                                 3.2944       3
                                                 3.7449       3
                                                 3.2944       3
                                                 3.2944       3
                                                 3.5232       3
                                                 3.7449       3
                                                 3.7449       3
                                                 3.5232       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   1   1   1  8.953  17.906   0.087   79.65    8       71.8      337.2
    2   2   2   0 14.722  29.445   0.142   28.15   12      186.4     1206.3
    3   1   1   3 17.338  34.675   0.167   19.78   24      267.4     3487.1
    4   2   2   2 18.135  36.269   0.174   17.92    8       65.6       63.4
    5   4   0   0 21.063  42.127   0.201   12.86    6      461.3     1687.0
    6   3   3   1 23.057  46.114   0.219   10.49   24       16.5        7.1
    7   4   2   0 23.692  47.384   0.225    9.86   24        0.0        0.0
    8   2   2   4 26.115  52.23    0.246    7.9    24      149.4      435.2
    9   1   1   5 27.832  55.663   0.261    6.84   24      282.1     1341.8
   10   3   3   3 27.832  55.663   0.261    6.84    8      163.5      150.3
   11   4   4   0 30.549  61.097   0.284    5.54   12      653.6     2920.7
   12   5   3   1 32.111  64.222   0.297    4.97   48       37.7       34.9
   13   4   4   2 32.623  65.245   0.301    4.8    24       10.9        1.4
   14   6   2   0 34.629  69.258   0.318    4.24   24      124.8      162.7
   15   3   3   5 36.099  72.199   0.329    3.9    24      193.3      359.3
   16   2   2   6 36.584  73.168   0.333    3.8    24       33.8       10.7
   17   4   4   4 38.499  76.998   0.348    3.46    8      317.5      287.0
   18   1   1   7 39.916  79.831   0.359    3.27   24       17.8        2.5
   19   5   5   1 39.916  79.831   0.359    3.27   24       79.3       50.6
   20   6   4   0 40.385  80.77    0.362    3.21   24        0.0        0.0
   21   6   4   2 42.251  84.502   0.376    3.02   48      124.7      231.2
   22   5   5   3 43.642  87.285   0.386    2.91   24      213.5      326.8
   23   7   3   1 43.642  87.285   0.386    2.91   48      123.5      218.8


  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   8.953  17.906  5.74752      337.2      9.7      9.8     5.6
    2   2   2   0  14.722  29.445  3.51962     1206.3     34.6     34.8     5.6
    3   1   1   3  17.338  34.675  3.00155     3487.1    100.0    100.0     5.7
    4   2   2   2  18.135  36.269  2.87376       63.4      1.8      1.8     5.7
    5   4   0   0  21.063  42.127  2.48875     1687.0     48.4     48.0     5.7
    6   2   2   4  26.115  52.23   2.03206      435.2     12.5     12.2     5.8
    7   1   1   5  27.832  55.663  1.91584     1492.1     42.8     41.8     5.8
    8   4   4   0  30.549  61.097  1.75981     2920.7     83.8     81.2     5.8
    9   5   3   1  32.111  64.222  1.6827        34.9      1.0      1.0     5.9
   10   6   2   0  34.629  69.258  1.57402      162.7      4.7      4.5     5.9
   11   3   3   5  36.099  72.199  1.51812      359.3     10.3      9.8     5.9
   12   4   4   4  38.499  76.998  1.43688      287.0      8.2      7.8     6.0
   13   5   5   1  39.916  79.831  1.39398       53.2      1.5      1.4     6.0
   14   6   4   2  42.251  84.502  1.33029      231.2      6.6      6.1     6.1
   15   5   5   3  43.642  87.285  1.29603      545.6     15.6     14.4     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)