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       ***
                  ***********************
BERZELIANITE

2, t-defective fluorite, syn, f-berzelianite, at 300'K, DF

Cu(2)Se


Cubic  F m3m  Z = 4

Fm3m

24 .3 .20

Ref.Str.:

         Yamamoto K., Kashida S. (1991)

         * J. Solid State Chem., 93, 202-211

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   5.694    alpha =   90.0 
             b =   5.694    beta  =   90.0 
             c =   5.694    gamma =   90.0 

    Unit cell volume (cub. angs.) =   184.61

    Molar volume ( cub.cm/mol.) =    27.8 

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

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

   1 0.25    0.25    0.25     0.0    Cu    = 0.36, Cu    = 0.0 
   2 0.334   0.334   0.334    0.0    Cu    = 0.16, Cu    = 0.0 
   3 0.0     0.0     0.0      0.0    Se    = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.25       0.25       0.25  
     2       2     0.334      0.334      0.334 
     3       3     0.0        0.0        0.0   
     4       1     0.75       0.75       0.75  
     5       2     0.666      0.666      0.666 
     6       1     0.75       0.25       0.25  
     7       1     0.75       0.75       0.25  
     8       1     0.25       0.75       0.25  
     9       2     0.666      0.334      0.334 
    10       2     0.666      0.666      0.334 
    11       2     0.334      0.666      0.334 
    12       1     0.25       0.75       0.75  
    13       1     0.25       0.25       0.75  
    14       1     0.75       0.25       0.75  
    15       2     0.334      0.666      0.666 
    16       2     0.334      0.334      0.666 
    17       2     0.666      0.334      0.666 
    18       2     0.166      0.334      0.834 
    19       2     0.166      0.166      0.334 
    20       2     0.334      0.166      0.834 
    21       3     0.5        0.0        0.5   
    22       3     0.5        0.5        0.0   
    23       3     0.0        0.5        0.5   
    24       2     0.834      0.666      0.166 
    25       2     0.834      0.834      0.666 
    26       2     0.666      0.834      0.166 
    27       2     0.166      0.666      0.834 
    28       2     0.834      0.166      0.334 
    29       2     0.334      0.834      0.834 
    30       2     0.834      0.666      0.834 
    31       2     0.834      0.834      0.334 
    32       2     0.666      0.834      0.834 
    33       2     0.834      0.334      0.834 
    34       2     0.166      0.834      0.334 
    35       2     0.666      0.166      0.834 
    36       2     0.834      0.334      0.166 
    37       2     0.166      0.834      0.666 
    38       2     0.666      0.166      0.166 
    39       2     0.166      0.334      0.166 
    40       2     0.166      0.166      0.666 
    41       2     0.334      0.166      0.166 
    42       2     0.166      0.666      0.166 
    43       2     0.834      0.166      0.666 
    44       2     0.334      0.834      0.166 


X-ray density (g/cm cub.)   =      7.41

MU (1/cm) =     501.397    Mass attenuation coefficient (cm**2/g) =     67.653

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

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

    1   Cu   ,Cu             3.492        4
                                                 2.4656       3
                                                 2.4656       3
                                                 2.4656       3
                                                 2.4656       3
    2   Cu   ,Cu             3.492        4
                                                 3.294        3
                                                 2.3246       3
                                                 2.3246       3
                                                 2.3246       3
    3    Se                  4.632       12
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3
                                                 4.0263       3

  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   1   1 13.551  27.102   0.152   33.58    8       96.9     7400.6
    2   2   0   0 15.698  31.395   0.176   24.53    6       20.5      181.1
    3   2   2   0 22.497  44.993   0.248   11.09   12      188.4    13854.6
    4   1   1   3 26.658  53.317   0.291    7.54   24      118.4     7443.1
    5   2   2   2 27.945  55.89    0.304    6.78    8       16.5       43.4
    6   4   0   0 32.76   65.519   0.351    4.76    6       88.3      653.2
    7   3   3   1 36.133  72.267   0.383    3.89   24       31.5      272.1
    8   4   2   0 37.228  74.456   0.393    3.68   24       49.5      634.2
    9   2   2   4 41.508  83.017   0.43     3.09   24      113.7     2809.0
   10   1   1   5 44.663  89.325   0.456    2.85   24       61.3      753.8
   11   3   3   3 44.663  89.325   0.456    2.85    8      157.6     1658.5


  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   1  13.551  27.102  3.28743     7400.6     53.4     54.3     5.6
    2   2   0   0  15.698  31.395  2.847        181.1      1.3      1.3     5.6
    3   2   2   0  22.497  44.993  2.01313    13854.6    100.0    100.0     5.7
    4   1   1   3  26.658  53.317  1.71681     7443.1     53.7     53.2     5.8
    5   4   0   0  32.76   65.519  1.4235       653.2      4.7      4.6     5.9
    6   3   3   1  36.133  72.267  1.30629      272.1      2.0      1.9     5.9
    7   4   2   0  37.228  74.456  1.27322      634.2      4.6      4.4     6.0
    8   2   2   4  41.508  83.017  1.16228     2809.0     20.3     19.0     6.1
    9   3   3   3  44.663  89.325  1.09581     2412.3     17.4     16.1     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)