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       ***
                  ***********************
GUPEIITE

4, syn, f-suessite

Fe(3)Si


Cubic  F m3m  Z = 4

Fm3m

22 .7 .14

Ref.Str.:

         Kanematsu K. (1986)

         * Transactions of the Japan Institute of Metals, 27, 225-232

         R:  N.A.D.

                   Initial data from BDM-file 

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

             a =   5.644    alpha =   90.0 
             b =   5.644    beta  =   90.0 
             c =   5.644    gamma =   90.0 

    Unit cell volume (cub. angs.) =   179.79

    Molar volume ( cub.cm/mol.) =    27.07

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

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

   1 0.5     0.5     0.5      0.0    Fe    = 1.00
   2 0.25    0.25    0.25     0.0    Fe    = 1.00
   3 0.0     0.0     0.0      0.0    S     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.5        0.5        0.5   
     2       2     0.25       0.25       0.25  
     3       3     0.0        0.0        0.0   
     4       2     0.75       0.75       0.75  
     5       2     0.75       0.25       0.25  
     6       2     0.75       0.75       0.25  
     7       2     0.25       0.75       0.25  
     8       2     0.25       0.75       0.75  
     9       2     0.25       0.25       0.75  
    10       2     0.75       0.25       0.75  
    11       1     0.0        0.5        0.0   
    12       1     0.0        0.0        0.5   
    13       1     0.5        0.0        0.0   
    14       3     0.5        0.0        0.5   
    15       3     0.5        0.5        0.0   
    16       3     0.0        0.5        0.5   


X-ray density (g/cm cub.)   =      7.37

MU (1/cm) =     487.741    Mass attenuation coefficient (cm**2/g) =     66.164

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

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

    1    Fe                  3.144        6
                                                 2.822        3
                                                 2.822        3
                                                 2.822        3
                                                 2.822        3
                                                 2.822        3
                                                 2.822        3
    2    Fe                  3.144        4
                                                 2.4439       3
                                                 2.4439       3
                                                 2.4439       3
                                                 2.4439       3
    3    S                   4.368       12
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       3
                                                 3.9909       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 15.932  31.864   0.153   23.76    8       36.9      799.7
    2   2   0   0 18.479  36.958   0.177   17.2     6       36.4      422.0
    3   2   2   0 26.631  53.263   0.251    7.56   12      259.8    18940.9
    4   1   1   3 31.71   63.42    0.294    5.11   24       31.2      370.0
    5   2   2   2 33.298  66.596   0.307    4.6     8       30.4      105.1
    6   4   0   0 39.34   78.68    0.354    3.34    6      214.5     2854.2
    7   3   3   1 43.693  87.387   0.386    2.9    24       24.9      133.5


  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  15.932  31.864  3.25856      799.7      4.2      4.3     5.6
    2   2   0   0  18.479  36.958  2.822        422.0      2.2      2.3     5.7
    3   2   2   0  26.631  53.263  1.99546    18940.9    100.0    100.0     5.8
    4   1   1   3  31.71   63.42   1.70173      370.0      2.0      1.9     5.9
    5   4   0   0  39.34   78.68   1.411       2854.2     15.1     14.4     6.0

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)