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       ***
                  ***********************
PHARMACOSIDERITE

1, f-alumopharmacosiderite, DF

KFe(4)[AsO(4)](3)(OH)(4).5H(2)O


Cubic  P 4(-)3m  Z = 1

R =0.066

11 .10 .1993

Ref.Str.:

         Burger M.J., Dollase W.A., Garayochea-Wittke I. (1967)

         * Z. Kristallogr., 125, 92-108

Reserv:

         Pos. K is not exactly plased.        N.A.D.

                   Initial data from BDM-file 

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

             a =   7.98     alpha =   90.0 
             b =   7.98     beta  =   90.0 
             c =   7.98     gamma =   90.0 

    Unit cell volume (cub. angs.) =   508.17

    Molar volume ( cub.cm/mol.) =   306.09

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

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

   1 0.1426  0.1426  0.1426   1.1    Fe    = 1.00
   2 0.5     0.0     0.0      1.5    As    = 1.00
   3 0.1223  0.1223  0.3787   1.8    O     = 1.00
   4 0.8847  0.8847  0.8847   1.2    O     = 1.00
   5 0.068   0.5     0.5      3.3    H(2)O = 0.5 , H(2)O = 0.0 
   6 0.694   0.694   0.694    2.5    H(2)O = 0.5 , H(2)O = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1426     0.1426     0.1426
     2       2     0.5        0.0        0.0   
     3       3     0.1223     0.1223     0.3787
     4       4     0.8847     0.8847     0.8847
     5       5     0.068      0.5        0.5   
     6       6     0.694      0.694      0.694 
     7       2     0.0        0.5        0.0   
     8       5     0.5        0.068      0.5   
     9       1     0.1426     0.8574     0.8574
    10       1     0.8574     0.8574     0.1426
    11       1     0.8574     0.1426     0.8574
    12       3     0.1223     0.8777     0.6213
    13       3     0.8777     0.8777     0.3787
    14       3     0.8777     0.1223     0.6213
    15       4     0.8847     0.1153     0.1153
    16       4     0.1153     0.1153     0.8847
    17       4     0.1153     0.8847     0.1153
    18       5     0.5        0.932      0.5   
    19       5     0.932      0.5        0.5   
    20       6     0.694      0.306      0.306 
    21       6     0.306      0.306      0.694 
    22       6     0.306      0.694      0.306 
    23       2     0.0        0.0        0.5   
    24       3     0.1223     0.3787     0.1223
    25       3     0.3787     0.1223     0.1223
    26       5     0.5        0.5        0.068 
    27       3     0.8777     0.6213     0.1223
    28       3     0.6213     0.1223     0.8777
    29       3     0.8777     0.3787     0.8777
    30       3     0.3787     0.8777     0.8777
    31       3     0.1223     0.6213     0.8777
    32       3     0.6213     0.8777     0.1223
    33       5     0.5        0.5        0.932 


X-ray density (g/cm cub.)   =      2.59

MU (1/cm) =     152.632    Mass attenuation coefficient (cm**2/g) =     58.832

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

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

    1    Fe                  2.76         6
                                                 1.898        3
                                                 2.081        4
                                                 2.081        4
                                                 2.081        4
                                                 1.898        3
                                                 1.898        3
    2    As                  2.628        4
                                                 1.6858       3
                                                 1.6858       3
                                                 1.6858       3
                                                 1.6858       3
    3    O                   3.432       10
                                                 3.1952       5
                                                 3.1952       5
                                                 2.7492       3
                                                 2.7604       3
                                                 2.7492       3
                                                 2.8313       4
                                                 2.8313       4
                                                 3.2602       6
                                                 2.8936       3
                                                 2.8936       3
    4    O                   3.432       10
                                                 2.6358       6
                                                 2.8313       3
                                                 2.8313       3
                                                 2.6024       4
                                                 2.6024       4
                                                 2.6024       4
                                                 2.8313       3
                                                 2.8313       3
                                                 2.8313       3
                                                 2.8313       3
    5   H(2)O,H(2)O          3.6         11
                                                 3.1952       3
                                                 3.1952       3
                                                 3.5111       3
                                                 3.5111       3
                                                 1.0853       5
                                                 2.8984       6
                                                 2.8984       6
                                                 3.1952       3
                                                 3.5111       3
                                                 3.5111       3
                                                 3.1952       3
    6   H(2)O,H(2)O          3.6          7
                                                 2.6358       4
                                                 3.2602       3
                                                 2.8984       5
                                                 2.8984       5
                                                 3.2602       3
                                                 3.2602       3
                                                 2.8984       5

  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   0   0  6.436  12.871   0.063  156.22    6      125.0     5674.7
    2   1   1   0  9.121  18.242   0.089   76.66   12        3.7        4.8
    3   1   1   1 11.195  22.389   0.109   50.17    8       85.5     1135.2
    4   2   0   0 12.954  25.909   0.125   36.94    6       80.1      550.8
    5   2   1   0 14.515  29.03    0.14    29.02   24       17.9       86.3
    6   1   1   2 15.936  31.871   0.153   23.75   24       71.1     1114.1
    7   2   2   0 18.484  36.967   0.177   17.19   12      101.0      814.4
    8   2   2   1 19.649  39.299   0.188   15.01   24       34.1      162.1
    9   3   0   0 19.649  39.299   0.188   15.01    6       72.7      184.3
   10   3   1   0 20.76   41.52    0.198   13.28   24       71.2      626.7
   11   1   1   3 21.824  43.648   0.208   11.88   24       83.4      768.1
   12   2   2   2 22.848  45.695   0.217   10.71    8       75.9      190.9
   13   3   2   0 23.837  47.674   0.226    9.73   24       23.6       50.6
   14   3   2   1 24.796  49.593   0.234    8.89   48       25.5      107.1
   15   4   0   0 26.638  53.276   0.251    7.56    6       55.3       53.7
   16   2   2   3 27.526  55.052   0.258    7.01   24       19.2       24.0
   17   4   1   0 27.526  55.052   0.258    7.01   24       40.8      108.4
   18   1   1   4 28.395  56.79    0.266    6.53   24       58.2      205.8
   19   3   3   0 28.395  56.79    0.266    6.53   12       37.7       43.2
   20   3   3   1 29.247  58.494   0.273    6.11   24       42.7      103.6
   21   4   2   0 30.084  60.168   0.28     5.74   24       75.6      304.7
   22   4   2   1 30.907  61.815   0.287    5.4    48       34.2      117.3
   23   3   3   2 31.718  63.436   0.294    5.1    24       35.8       60.9
   24   2   2   4 33.306  66.613   0.307    4.59   24       68.5      200.4
   25   4   3   0 34.086  68.172   0.313    4.38   24       82.8      278.5
   26   5   0   0 34.086  68.172   0.313    4.38    6       29.6        8.9
   27   4   3   1 34.858  69.715   0.319    4.18   48        9.3        6.8
   28   5   1   0 34.858  69.715   0.319    4.18   24       25.3       24.9
   29   1   1   5 35.621  71.243   0.326    4.0    24       65.1      157.6
   30   3   3   3 35.621  71.243   0.326    4.0     8       83.8       87.1
   31   4   3   2 37.129  74.258   0.337    3.7    48       17.3       20.5
   32   5   2   0 37.129  74.258   0.337    3.7    24       17.8       10.9
   33   5   2   1 37.874  75.748   0.343    3.56   48       45.6      137.6
   34   4   4   0 39.351  78.701   0.354    3.34   12      141.0      308.5
   35   2   2   5 40.083  80.166   0.36     3.24   24       36.5       40.1
   36   4   4   1 40.083  80.166   0.36     3.24   24       62.0      116.1
   37   3   3   4 40.812  81.624   0.365    3.16   24       54.7       87.7
   38   5   3   0 40.812  81.624   0.365    3.16   24        7.5        1.6
   39   5   3   1 41.538  83.077   0.371    3.08   48       54.0      167.1
   40   4   4   2 42.262  84.525   0.376    3.01   24       45.1       56.9
   41   6   0   0 42.262  84.525   0.376    3.01    6       77.5       42.1
   42   6   1   0 42.985  85.969   0.381    2.96   24       32.0       28.1
   43   1   1   6 43.706  87.412   0.386    2.9    24       23.0       14.3
   44   5   3   2 43.706  87.412   0.386    2.9    48       24.2       31.7


  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   0   0   6.436  12.871  7.98        5674.7    100.0    100.0     5.6
    2   1   1   1  11.195  22.389  4.60726     1135.2     20.0     19.9     5.6
    3   2   0   0  12.954  25.909  3.99         550.8      9.7      9.6     5.6
    4   2   1   0  14.515  29.03   3.56876       86.3      1.5      1.5     5.6
    5   1   1   2  15.936  31.871  3.25782     1114.1     19.6     19.4     5.6
    6   2   2   0  18.484  36.967  2.82136      814.4     14.4     14.1     5.7
    7   3   0   0  19.649  39.299  2.66         346.4      6.1      6.0     5.7
    8   3   1   0  20.76   41.52   2.5235       626.7     11.0     10.8     5.7
    9   1   1   3  21.824  43.648  2.40606      768.1     13.5     13.2     5.7
   10   2   2   2  22.848  45.695  2.30363      190.9      3.4      3.3     5.7
   11   3   2   1  24.796  49.593  2.13274      107.1      1.9      1.8     5.7
   12   4   1   0  27.526  55.052  1.93543      132.5      2.3      2.2     5.8
   13   1   1   4  28.395  56.79   1.8809       249.0      4.4      4.2     5.8
   14   3   3   1  29.247  58.494  1.83074      103.6      1.8      1.7     5.8
   15   4   2   0  30.084  60.168  1.78438      304.7      5.4      5.1     5.8
   16   4   2   1  30.907  61.815  1.74138      117.3      2.1      2.0     5.8
   17   3   3   2  31.718  63.436  1.70134       60.9      1.1      1.0     5.9
   18   2   2   4  33.306  66.613  1.62891      200.4      3.5      3.3     5.9
   19   4   3   0  34.086  68.172  1.596        287.4      5.1      4.8     5.9
   20   1   1   5  35.621  71.243  1.53575      244.7      4.3      4.0     5.9
   21   5   2   1  37.874  75.748  1.45694      137.6      2.4      2.3     6.0
   22   4   4   0  39.351  78.701  1.41068      308.5      5.4      5.0     6.0
   23   4   4   1  40.083  80.166  1.38914      156.2      2.8      2.5     6.0
   24   3   3   4  40.812  81.624  1.36856       89.4      1.6      1.4     6.1
   25   5   3   1  41.538  83.077  1.34887      167.1      2.9      2.7     6.1
   26   4   4   2  42.262  84.525  1.33          99.0      1.7      1.6     6.1

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)