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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ROKUHNITE

1, syn

Fe''Cl(2).2H(2)O


Monoclinic  C 2/m  Z = 2

C2/m

30 .5 .1907

Ref.Str.:

         Morosin B., Graeber E.J. (1965)

         * J. Chem. Phys., 42, 898-901

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   7.355    alpha =   90.0 
             b =   8.548    beta  =   98.18
             c =   3.637    gamma =   90.0 

    Unit cell volume (cub. angs.) =   226.33

    Molar volume ( cub.cm/mol.) =    68.16

  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      0.0    Fe    = 1.00
   2 0.2387  0.0     0.5584   0.0    Cl    = 1.00
   3 0.0     0.2427  0.0      0.0    O     = 1.00
   4 0.0964  0.326   0.099    0.0    H     = 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     0.2387     0.0        0.5584
     3       3     0.0        0.2427     0.0   
     4       4     0.0964     0.326      0.099 
     5       2     0.7613     0.0        0.4416
     6       3     0.0        0.7573     0.0   
     7       4     0.9036     0.674      0.901 
     8       4     0.0964     0.674      0.099 
     9       4     0.9036     0.326      0.901 
    10       1     0.5        0.5        0.0   
    11       2     0.7387     0.5        0.5584
    12       3     0.5        0.2573     0.0   
    13       4     0.5964     0.174      0.099 
    14       2     0.2613     0.5        0.4416
    15       3     0.5        0.7427     0.0   
    16       4     0.4036     0.826      0.901 
    17       4     0.5964     0.826      0.099 
    18       4     0.4036     0.174      0.901 


X-ray density (g/cm cub.)   =      2.39

MU (1/cm) =     219.09     Mass attenuation coefficient (cm**2/g) =     91.754

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

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

    1    Fe                  3.132        6
                                                 2.4883       2
                                                 2.5421       2
                                                 2.0749       3
                                                 2.5421       2
                                                 2.4883       2
                                                 2.0749       3
    2    Cl                  4.344       14
                                                 3.637        2
                                                 3.637        2
                                                 3.2814       3
                                                 3.2399       3
                                                 3.9274       2
                                                 3.4758       2
                                                 3.2814       3
                                                 3.2399       3
                                                 3.1987       3
                                                 3.7104       3
                                                 4.3007       2
                                                 4.3007       2
                                                 3.1987       3
                                                 3.7104       3
    3    O                   3.804       12
                                                 3.2399       2
                                                 3.2814       2
                                                 3.637        3
                                                 3.637        3
                                                 3.2814       2
                                                 3.2399       2
                                                 3.7104       2
                                                 3.1987       2
                                                 3.6796       3
                                                 3.6796       3
                                                 3.1987       2
                                                 3.7104       2
    4    H                   2.172        1
                                                 1.0326       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   0  9.287  18.574   0.09    73.86    4       51.2     1511.4
    2   0   2   0 12.08   24.16    0.117   42.79    2       73.3      896.5
    3   2   0   0 14.225  28.449   0.137   30.29    2       17.9       37.9
    4   0   0   1 14.386  28.773   0.139   29.57    2       23.8       65.3
    5   1   1  -1 16.334  32.667   0.157   22.51    4       19.0       63.8
    6   1   1   1 18.095  36.189   0.174   18.01    4       57.2      460.1
    7   2   2   0 18.83   37.661   0.18    16.5     4       33.2      141.7
    8   2   0  -1 18.883  37.766   0.181   16.4     2      113.3      821.5
    9   0   2   1 18.957  37.914   0.182   16.26    4       31.5      125.9
   10   1   3   0 19.701  39.401   0.188   14.93    4       45.1      237.5
   11   2   0   1 21.93   43.861   0.209   11.75    2      106.0      515.4
   12   3   1   0 22.529  45.058   0.214   11.05    4       30.8       81.6
   13   2   2  -1 22.669  45.338   0.215   10.9     4       56.0      266.5
   14   1   3  -1 24.096  48.193   0.228    9.49    4       20.3       30.4
   15   0   4   0 24.744  49.487   0.234    8.94    2      100.6      353.0
   16   3   1  -1 25.288  50.577   0.239    8.51    4       61.7      252.9
   17   2   2   1 25.348  50.696   0.239    8.46    4       60.7      243.2
   18   1   3   1 25.406  50.811   0.24     8.42    4       48.6      155.3
   19   3   3   0 28.957  57.914   0.271    6.25    4       23.5       27.0
   20   3   1   1 28.97   57.94    0.271    6.24    4       31.1       47.1
   21   2   4   0 29.036  58.072   0.271    6.21    4       12.4        7.5
   22   0   4   1 29.127  58.254   0.272    6.17    4       14.2        9.7
   23   4   0   0 29.436  58.872   0.275    6.02    2       89.2      187.3
   24   0   0   2 29.797  59.593   0.278    5.86    2       83.2      158.3
   25   1   1  -2 30.369  60.739   0.283    5.62    4       62.9      173.6
   26   4   0  -1 31.21   62.42    0.29     5.29    2       19.4        7.7
   27   3   3  -1 31.311  62.622   0.291    5.25    4       54.2      120.5
   28   2   0  -2 31.472  62.943   0.292    5.19    2       28.7       16.7
   29   2   4  -1 31.944  63.887   0.296    5.03    4       83.0      270.5
   30   4   2   0 32.287  64.573   0.299    4.91    4       55.2      117.0
   31   1   5   0 32.509  65.018   0.3      4.84    4       38.4       55.7
   32   1   1   2 32.605  65.21    0.301    4.81    4       11.0        4.5
   33   0   2   2 32.629  65.258   0.301    4.8     4       45.1       76.1
   34   4   2  -1 33.976  67.952   0.312    4.41    4       12.3        5.2
   35   2   4   1 34.122  68.245   0.314    4.37    4       84.7      244.4
   36   2   2  -2 34.226  68.452   0.314    4.34    4        8.2        2.3
   37   3   3   1 34.585  69.169   0.317    4.25    4       22.8       17.3
   38   4   0   1 35.548  71.095   0.325    4.02    2        8.3        1.1
   39   3   1  -2 35.766  71.533   0.327    3.97    4        2.0        0.1
   40   1   5  -1 35.782  71.564   0.327    3.97    4       18.2       10.3
   41   2   0   2 35.793  71.586   0.327    3.96    2       14.8        3.4
   42   1   3  -2 35.862  71.724   0.327    3.95    4       57.8      103.1
   43   1   5   1 36.825  73.65    0.335    3.75    4       44.6       58.4
   44   1   3   2 37.935  75.871   0.344    3.55    4        6.5        1.2
   45   4   2   1 38.163  76.326   0.345    3.52    4       17.5        8.4
   46   2   2   2 38.402  76.804   0.347    3.48    4       11.8        3.8
   47   5   1   0 38.547  77.095   0.348    3.46    4       44.4       53.2
   48   0   6   0 38.891  77.782   0.351    3.41    2       54.0       38.7
   49   5   1  -1 39.619  79.237   0.356    3.3     4        8.3        1.8
   50   3   5   0 39.791  79.583   0.358    3.28    4       26.0       17.4
   51   4   4   0 40.206  80.411   0.361    3.23    4       76.7      148.4
   52   4   0  -2 40.336  80.672   0.362    3.21    2       62.0       48.2
   53   0   4   2 40.52   81.04    0.363    3.19    4       68.2      116.0
   54   3   3  -2 40.931  81.861   0.366    3.15    4        1.4        0.0
   55   4   4  -1 41.767  83.535   0.372    3.06    4       15.1        5.5
   56   3   5  -1 41.858  83.715   0.373    3.05    4       50.3       60.2
   57   3   1   2 41.892  83.784   0.373    3.05    4       47.4       53.4
   58   2   4  -2 42.001  84.002   0.374    3.04    4       19.6        9.1
   59   2   6   0 42.393  84.786   0.377    3.0     4       16.3        6.2
   60   0   6   1 42.471  84.942   0.377    3.0     4       13.6        4.3
   61   4   2  -2 42.864  85.728   0.38     2.96    4       33.3       25.7
   62   5   3   0 43.62   87.24    0.386    2.91    4       36.8       30.7
   63   5   1   1 44.627  89.255   0.393    2.85    4       29.6       19.5
   64   5   3  -1 44.669  89.338   0.393    2.85    4        3.4        0.3
   65   3   5   1 44.85   89.701   0.394    2.84    4       26.5       15.6
   66   2   6  -1 44.938  89.876   0.395    2.83    4       46.2       47.1


  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   0   9.287  18.574  5.54245     1511.4    100.0    100.0     5.6
    2   0   2   0  12.08   24.16   4.274        896.5     59.3     59.1     5.6
    3   2   0   0  14.225  28.449  3.64008       37.9      2.5      2.5     5.6
    4   0   0   1  14.386  28.773  3.6           65.3      4.3      4.3     5.6
    5   1   1  -1  16.334  32.667  3.18052       63.8      4.2      4.2     5.6
    6   1   1   1  18.095  36.189  2.8799       460.1     30.4     30.0     5.7
    7   2   2   0  18.83   37.661  2.77122      141.7      9.4      9.2     5.7
    8   2   0  -1  18.883  37.766  2.76379      821.5     54.4     53.5     5.7
    9   0   2   1  18.957  37.914  2.75341      125.9      8.3      8.2     5.7
   10   1   3   0  19.701  39.401  2.65335      237.5     15.7     15.4     5.7
   11   2   0   1  21.93   43.861  2.39493      515.4     34.1     33.4     5.7
   12   3   1   0  22.529  45.058  2.33447       81.6      5.4      5.3     5.7
   13   2   2  -1  22.669  45.338  2.32082      266.5     17.6     17.2     5.7
   14   1   3  -1  24.096  48.193  2.19084       30.4      2.0      2.0     5.7
   15   0   4   0  24.744  49.487  2.137        353.0     23.4     22.7     5.7
   16   3   1  -1  25.288  50.577  2.09389      252.9     16.7     16.2     5.8
   17   2   2   1  25.348  50.696  2.08928      243.2     16.1     15.6     5.8
   18   1   3   1  25.406  50.811  2.08488      155.3     10.3     10.0     5.8
   19   3   1   1  28.97   57.94   1.8467        74.1      4.9      4.7     5.8
   20   4   0   0  29.436  58.872  1.82004      187.3     12.4     11.9     5.8
   21   0   0   2  29.797  59.593  1.8          158.3     10.5     10.1     5.8
   22   1   1  -2  30.369  60.739  1.7692       173.6     11.5     11.0     5.8
   23   3   3  -1  31.311  62.622  1.72115      120.5      8.0      7.6     5.8
   24   2   0  -2  31.472  62.943  1.71327       16.7      1.1      1.1     5.9
   25   2   4  -1  31.944  63.887  1.69058      270.5     17.9     17.1     5.9
   26   4   2   0  32.287  64.573  1.67453      117.0      7.7      7.4     5.9
   27   1   5   0  32.509  65.018  1.66433       55.7      3.7      3.5     5.9
   28   0   2   2  32.629  65.258  1.65888       80.6      5.3      5.1     5.9
   29   2   4   1  34.122  68.245  1.59451      244.4     16.2     15.3     5.9
   30   3   3   1  34.585  69.169  1.5758        17.3      1.1      1.1     5.9
   31   1   3  -2  35.862  71.724  1.52682      103.1      6.8      6.4     5.9
   32   1   5   1  36.825  73.65   1.49232       58.4      3.9      3.6     6.0
   33   5   1   0  38.547  77.095  1.43536       53.2      3.5      3.3     6.0
   34   0   6   0  38.891  77.782  1.42467       38.7      2.6      2.4     6.0
   35   3   5   0  39.791  79.583  1.39761       17.4      1.2      1.1     6.0
   36   4   4   0  40.206  80.411  1.38561      148.4      9.8      9.1     6.0
   37   4   0  -2  40.336  80.672  1.38189       48.2      3.2      2.9     6.1
   38   0   4   2  40.52   81.04   1.37671      116.0      7.7      7.1     6.1
   39   3   5  -1  41.858  83.715  1.34045       60.2      4.0      3.7     6.1
   40   3   1   2  41.892  83.784  1.33956       53.4      3.5      3.2     6.1
   41   4   2  -2  42.864  85.728  1.31487       25.7      1.7      1.5     6.1
   42   5   3   0  43.62   87.24   1.29656       30.7      2.0      1.8     6.2
   43   5   1   1  44.627  89.255  1.27327       19.5      1.3      1.2     6.2
   44   3   5   1  44.85   89.701  1.26828       15.6      1.0      0.9     6.2
   45   2   6  -1  44.938  89.876  1.26632       47.1      3.1      2.8     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)