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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ELPASOLITE

1, syn, f-cryolite

K(2)NaH(1.5)Fe'''(0.6)F(6)


Cubic  F m3m  Z = 4

R =0.045          NR =22

13 .4 .1989

Ref.Str.:

         O.V.Yakubovich, M.A.Simonov, O.K.Melnikov, V.S.Urusov (1986)

         * Dokl. Akad. Nauk SSSR, 287, 126-129

                   Initial data from BDM-file 

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

             a =   8.112    alpha =   90.0 
             b =   8.112    beta  =   90.0 
             c =   8.112    gamma =   90.0 

    Unit cell volume (cub. angs.) =   533.81

    Molar volume ( cub.cm/mol.) =    80.38

  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     0.99   K     = 1.00
   2 0.5     0.5     0.5      0.79   Fe    = 1.00
   3 0.0     0.0     0.0      0.83   Na    = 1.00
   4 0.2775  0.0     0.0      1.16   F     = 1.00
   5 0.5     0.14    0.14     3.0    H     = 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     0.5        0.5        0.5   
     3       3     0.0        0.0        0.0   
     4       4     0.2775     0.0        0.0   
     5       5     0.5        0.14       0.14  
     6       1     0.75       0.75       0.75  
     7       4     0.7225     0.0        0.0   
     8       5     0.5        0.86       0.86  
     9       1     0.75       0.25       0.25  
    10       1     0.75       0.75       0.25  
    11       1     0.25       0.75       0.25  
    12       4     0.0        0.2775     0.0   
    13       4     0.0        0.7225     0.0   
    14       5     0.86       0.5        0.14  
    15       5     0.5        0.86       0.14  
    16       5     0.14       0.5        0.14  
    17       1     0.25       0.75       0.75  
    18       1     0.25       0.25       0.75  
    19       1     0.75       0.25       0.75  
    20       5     0.14       0.5        0.86  
    21       5     0.5        0.14       0.86  
    22       5     0.86       0.5        0.86  
    23       2     0.0        0.5        0.0   
    24       2     0.0        0.0        0.5   
    25       2     0.5        0.0        0.0   
    26       3     0.5        0.0        0.5   
    27       3     0.5        0.5        0.0   
    28       3     0.0        0.5        0.5   
    29       4     0.5        0.2775     0.5   
    30       4     0.2225     0.5        0.0   
    31       4     0.0        0.2225     0.5   
    32       5     0.36       0.5        0.64  
    33       5     0.0        0.36       0.14  
    34       5     0.14       0.0        0.64  
    35       4     0.5        0.7225     0.5   
    36       4     0.7775     0.5        0.0   
    37       4     0.0        0.7775     0.5   
    38       5     0.64       0.5        0.36  
    39       5     0.0        0.64       0.86  
    40       5     0.86       0.0        0.36  
    41       4     0.2225     0.0        0.5   
    42       4     0.5        0.2225     0.0   
    43       4     0.2775     0.5        0.5   
    44       4     0.7775     0.0        0.5   
    45       4     0.5        0.7775     0.0   
    46       4     0.7225     0.5        0.5   
    47       5     0.0        0.86       0.64  
    48       5     0.64       0.0        0.14  
    49       5     0.5        0.64       0.64  
    50       5     0.64       0.5        0.64  
    51       5     0.0        0.64       0.14  
    52       5     0.86       0.0        0.64  
    53       5     0.0        0.14       0.64  
    54       5     0.36       0.0        0.14  
    55       5     0.5        0.36       0.64  
    56       5     0.0        0.14       0.36  
    57       5     0.36       0.0        0.86  
    58       5     0.5        0.36       0.36  
    59       5     0.36       0.5        0.36  
    60       5     0.0        0.36       0.86  
    61       5     0.14       0.0        0.36  
    62       5     0.0        0.86       0.36  
    63       5     0.64       0.0        0.86  
    64       5     0.5        0.64       0.36  
    65       4     0.0        0.0        0.2775
    66       5     0.14       0.14       0.5   
    67       4     0.0        0.0        0.7225
    68       5     0.86       0.86       0.5   
    69       5     0.14       0.86       0.5   
    70       5     0.86       0.14       0.5   
    71       4     0.5        0.5        0.2775
    72       4     0.5        0.0        0.2225
    73       5     0.64       0.36       0.5   
    74       5     0.36       0.14       0.0   
    75       5     0.64       0.14       0.0   
    76       4     0.5        0.5        0.7225
    77       4     0.5        0.0        0.7775
    78       5     0.36       0.64       0.5   
    79       5     0.64       0.86       0.0   
    80       5     0.36       0.86       0.0   
    81       4     0.0        0.5        0.2225
    82       4     0.0        0.5        0.7775
    83       5     0.86       0.64       0.0   
    84       5     0.14       0.64       0.0   
    85       5     0.64       0.64       0.5   
    86       5     0.14       0.36       0.0   
    87       5     0.86       0.36       0.0   
    88       5     0.36       0.36       0.5   


X-ray density (g/cm cub.)   =      3.52

MU (1/cm) =     295.186    Mass attenuation coefficient (cm**2/g) =     83.82 

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

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

    1    K                   3.192       12
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
                                                 2.8767       4
    2    Fe                  2.556        6
                                                 1.8049       4
                                                 1.8049       4
                                                 1.8049       4
                                                 1.8049       4
                                                 1.8049       4
                                                 1.8049       4
    3    Na                  2.772        6
                                                 2.2511       4
                                                 2.2511       4
                                                 2.2511       4
                                                 2.2511       4
                                                 2.2511       4
                                                 2.2511       4
    4    F                   3.192        8
                                                 3.1835       4
                                                 3.1835       4
                                                 2.5525       4
                                                 2.5525       4
                                                 3.1835       4
                                                 3.1835       4
                                                 2.5525       4
                                                 2.5525       4
    5    H                   1.596        2
                                                 1.3182       4
                                                 1.3182       4

  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 11.01   22.02    0.107   51.93    8      103.9     1572.9
    2   2   0   0 12.74   25.48    0.123   38.26    6       74.8      451.3
    3   2   2   0 18.172  36.344   0.174   17.84   12      176.4     2337.5
    4   1   1   3 21.451  42.902   0.204   12.34   24       31.8      105.0
    5   2   2   2 22.455  44.911   0.214   11.14    8      132.8      551.3
    6   4   0   0 26.171  52.342   0.247    7.87    6      309.7     1588.6
    7   3   3   1 28.726  57.453   0.269    6.37   24        4.2        0.9
    8   4   2   0 29.546  59.091   0.276    5.97   24       35.7       64.2
    9   2   2   4 32.696  65.392   0.302    4.78   24      128.8      667.6
   10   1   1   5 34.956  69.912   0.32     4.16   24       72.6      184.6
   11   3   3   3 34.956  69.912   0.32     4.16    8        7.0        0.6
   12   4   4   0 38.59   77.18    0.349    3.45   12      222.7      720.4
   13   5   3   1 40.717  81.435   0.365    3.17   48       43.3      100.2
   14   4   4   2 41.421  82.841   0.37     3.09   24       26.6       18.4
   15   6   0   0 41.421  82.841   0.37     3.09    6       53.6       18.7
   16   6   2   0 44.216  88.433   0.39     2.87   24      122.0      360.1


  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  11.01   22.02   4.68347     1572.9     67.3     68.1     5.6
    2   2   0   0  12.74   25.48   4.056        451.3     19.3     19.5     5.6
    3   2   2   0  18.172  36.344  2.86803     2337.5    100.0    100.0     5.7
    4   1   1   3  21.451  42.902  2.44586      105.0      4.5      4.5     5.7
    5   2   2   2  22.455  44.911  2.34173      551.3     23.6     23.4     5.7
    6   4   0   0  26.171  52.342  2.028       1588.6     68.0     66.8     5.8
    7   4   2   0  29.546  59.091  1.8139        64.2      2.7      2.7     5.8
    8   2   2   4  32.696  65.392  1.65586      667.6     28.6     27.5     5.9
    9   1   1   5  34.956  69.912  1.56116      185.1      7.9      7.6     5.9
   10   4   4   0  38.59   77.18   1.43401      720.4     30.8     29.1     6.0
   11   5   3   1  40.717  81.435  1.37118      100.2      4.3      4.0     6.1
   12   6   0   0  41.421  82.841  1.352         37.1      1.6      1.5     6.1
   13   6   2   0  44.216  88.433  1.28262      360.1     15.4     14.1     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)