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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ARMALCOLITE

3, syn, at 1100'C

Fe(0.5)Mg(0.5)Ti(2)O(5)


Orthorhombic  B bmm  Z = 4

R =0.078          NR =300

31 .1 .1991

Ref.Str.:

         Wechsler B.A. (1977)

         * Amer. Mineral., 62, 913-920

                   Initial data from BDM-file 

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

             a =   9.899    alpha =   90.0 
             b =  10.1835   beta  =   90.0 
             c =   3.7645   gamma =   90.0 

    Unit cell volume (cub. angs.) =   379.49

    Molar volume ( cub.cm/mol.) =    57.14

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

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

   1 0.8127  0.25    0.0      2.16   Fe    = 0.41, Mg    = 0.41, Ti    = 0.19
   2 0.1347  0.4355  0.0      1.98   Fe    = 0.05, Mg    = 0.05, Ti    = 0.91
   3 0.2324  0.25    0.0      2.86   O     = 1.00
   4 0.0454  0.8841  0.0      3.09   O     = 1.00
   5 0.3121  0.9326  0.0      2.88   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.8127     0.25       0.0   
     2       2     0.1347     0.4355     0.0   
     3       3     0.2324     0.25       0.0   
     4       4     0.0454     0.8841     0.0   
     5       5     0.3121     0.9326     0.0   
     6       1     0.1873     0.75       0.0   
     7       2     0.8653     0.5645     0.0   
     8       3     0.7676     0.75       0.0   
     9       4     0.9546     0.1159     0.0   
    10       5     0.6879     0.0674     0.0   
    11       2     0.1347     0.0645     0.0   
    12       4     0.0454     0.6159     0.0   
    13       5     0.3121     0.5674     0.0   
    14       2     0.8653     0.9355     0.0   
    15       4     0.9546     0.3841     0.0   
    16       5     0.6879     0.4326     0.0   
    17       1     0.6873     0.75       0.5   
    18       2     0.3653     0.9355     0.5   
    19       3     0.2676     0.75       0.5   
    20       4     0.4546     0.3841     0.5   
    21       5     0.1879     0.4326     0.5   
    22       1     0.3127     0.25       0.5   
    23       2     0.6347     0.0645     0.5   
    24       3     0.7324     0.25       0.5   
    25       4     0.5454     0.6159     0.5   
    26       5     0.8121     0.5674     0.5   
    27       2     0.3653     0.5645     0.5   
    28       4     0.4546     0.1159     0.5   
    29       5     0.1879     0.0674     0.5   
    30       2     0.6347     0.4355     0.5   
    31       4     0.5454     0.8841     0.5   
    32       5     0.8121     0.9326     0.5   


X-ray density (g/cm cub.)   =      3.78

MU (1/cm) =     579.648    Mass attenuation coefficient (cm**2/g) =    153.461

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

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

    1   Fe   ,Mg   ,Ti       2.592        6
                                                 1.9591       4
                                                 2.2325       5
                                                 1.9591       4
                                                 2.2325       5
                                                 2.0432       3
                                                 2.0432       3
    2   Fe   ,Mg   ,Ti       2.592        6
                                                 2.1222       3
                                                 2.0387       4
                                                 2.2109       5
                                                 1.8581       4
                                                 1.9548       5
                                                 1.9548       5
    3    O                   3.264       10
                                                 3.0704       4
                                                 3.0704       4
                                                 3.2009       4
                                                 3.2009       4
                                                 2.6823       5
                                                 2.6823       5
                                                 3.2009       4
                                                 3.2009       4
                                                 2.6823       5
                                                 2.6823       5
    4    O                   3.264       10
                                                 2.6859       5
                                                 3.0704       3
                                                 2.5259       4
                                                 2.7312       4
                                                 3.2009       3
                                                 3.2009       3
                                                 3.0028       5
                                                 3.0028       5
                                                 3.02         5
                                                 3.02         5
    5    O                   3.264        9
                                                 2.6859       4
                                                 2.6823       3
                                                 2.6823       3
                                                 3.0028       4
                                                 3.0028       4
                                                 2.6342       5
                                                 2.6342       5
                                                 3.02         4
                                                 3.02         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   0   2   0 10.118  20.235   0.098   61.9     2       50.9      222.8
    2   2   0   0 10.412  20.823   0.101   58.33    2       86.7      608.6
    3   2   1   0 11.591  23.183   0.112   46.65    4       12.1       19.1
    4   2   2   0 14.598  29.195   0.141   28.67    4       38.2      116.4
    5   1   0   1 14.726  29.453   0.142   28.13    4      145.5     1654.7
    6   1   1   1 15.602  31.204   0.15    24.85    8       20.3       57.0
    7   1   2   1 17.999  35.998   0.173   18.22    8       26.6       71.4
    8   2   3   0 18.634  37.268   0.179   16.88    4      161.4     1221.3
    9   0   4   0 20.569  41.138   0.196   13.56    2       24.5       11.3
   10   3   0   1 21.129  42.258   0.202   12.77    4       90.0      287.3
   11   4   0   0 21.188  42.377   0.202   12.69    2       78.8      109.5
   12   1   3   1 21.477  42.955   0.205   12.31    8       67.4      310.7
   13   3   1   1 21.778  43.557   0.207   11.93    8       14.3       13.5
   14   4   1   0 21.836  43.672   0.208   11.86    4        5.6        1.0
   15   2   4   0 23.272  46.543   0.221   10.27    4       79.8      181.6
   16   3   2   1 23.64   47.281   0.224    9.91    8       15.0       12.4
   17   4   2   0 23.695  47.389   0.225    9.86    4       87.5      209.9
   18   1   4   1 25.7    51.4     0.242    8.2     8       12.3        6.9
   19   3   3   1 26.52   53.04    0.25     7.63    8       44.0       82.2
   20   4   3   0 26.57   53.14    0.25     7.6     4      117.6      291.7
   21   2   5   0 28.353  56.706   0.265    6.56    4       83.8      128.0
   22   0   0   2 28.373  56.746   0.266    6.55    2      216.7      426.8
   23   3   4   1 30.223  60.446   0.281    5.68    8       60.9      117.0
   24   4   4   0 30.269  60.537   0.282    5.66    4        5.8        0.5
   25   0   2   2 30.44   60.88    0.283    5.59    4       28.5       12.6
   26   1   5   1 30.493  60.986   0.284    5.57    8       18.3       10.3
   27   2   0   2 30.558  61.116   0.284    5.54    4       51.4       40.6
   28   5   0   1 30.695  61.389   0.285    5.49    4       17.6        4.7
   29   2   1   2 31.06   62.121   0.288    5.34    8        7.0        1.5
   30   5   1   1 31.196  62.392   0.29     5.29    8       17.2        8.7
   31   0   6   0 31.803  63.607   0.295    5.07    2      151.8      162.3
   32   2   2   2 32.541  65.082   0.301    4.83    8       24.0       15.5
   33   5   2   1 32.673  65.346   0.302    4.79    8       86.5      198.8
   34   6   0   0 32.83   65.66    0.303    4.74    2       63.7       26.7
   35   6   1   0 33.314  66.627   0.307    4.59    4       60.4       46.6
   36   2   6   0 33.858  67.715   0.311    4.44    4       54.4       36.4
   37   3   5   1 34.622  69.244   0.318    4.24    8       61.6       89.4
   38   4   5   0 34.665  69.33    0.318    4.23    4        5.5        0.4
   39   6   2   0 34.743  69.487   0.319    4.21    4       12.5        1.8
   40   2   3   2 34.934  69.869   0.32     4.16    8      106.4      261.6
   41   5   3   1 35.062  70.124   0.321    4.13    8      102.4      240.7
   42   1   6   1 35.811  71.622   0.327    3.96    8       55.9       68.7
   43   0   4   2 36.227  72.454   0.33     3.87    4       20.3        4.4
   44   4   0   2 36.658  73.316   0.334    3.79    4       57.9       35.3
   45   6   3   0 37.07   74.141   0.337    3.71    4       51.5       27.4
   46   4   1   2 37.119  74.237   0.337    3.7     8        3.0        0.2
   47   2   4   2 38.17   76.34    0.345    3.52    8       48.3       45.5
   48   5   4   1 38.293  76.586   0.346    3.5     8       38.6       29.0
   49   4   2   2 38.488  76.976   0.348    3.47    8       57.9       64.6
   50   3   6   1 39.679  79.359   0.357    3.3     8       61.2       68.5
   51   4   6   0 39.72   79.44    0.357    3.29    4       42.4       16.4
   52   2   7   0 39.855  79.71    0.358    3.27    4       54.7       27.2
   53   6   4   0 40.244  80.487   0.361    3.22    4       15.8        2.2
   54   4   3   2 40.738  81.476   0.365    3.17    8       75.3       99.8
   55   1   7   1 41.707  83.413   0.372    3.07    8       37.8       24.3
   56   2   5   2 42.208  84.417   0.376    3.02    8       55.2       51.0
   57   5   5   1 42.329  84.657   0.376    3.01    8       21.4        7.7
   58   7   0   1 42.506  85.012   0.378    2.99    4       45.8       17.4
   59   7   1   1 42.949  85.899   0.381    2.96    8       60.1       59.3
   60   4   4   2 43.848  87.696   0.387    2.89    8        4.0        0.3
   61   6   5   0 44.244  88.487   0.39     2.87    4       53.4       22.7
   62   7   2   1 44.277  88.554   0.39     2.87    8       62.2       61.6
   63   0   8   0 44.642  89.284   0.393    2.85    2       28.2        3.1


  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   0   2   0  10.118  20.235  5.09175      222.8     13.5     13.6     5.6
    2   2   0   0  10.412  20.823  4.9495       608.6     36.8     37.0     5.6
    3   2   1   0  11.591  23.183  4.45156       19.1      1.2      1.2     5.6
    4   2   2   0  14.598  29.195  3.54905      116.4      7.0      7.0     5.6
    5   1   0   1  14.726  29.453  3.51865     1654.7    100.0    100.0     5.6
    6   1   1   1  15.602  31.204  3.32572       57.0      3.4      3.4     5.6
    7   1   2   1  17.999  35.998  2.89471       71.4      4.3      4.3     5.7
    8   2   3   0  18.634  37.268  2.7994      1221.3     73.8     73.3     5.7
    9   3   0   1  21.129  42.258  2.48138      287.3     17.4     17.2     5.7
   10   4   0   0  21.188  42.377  2.47475      109.5      6.6      6.5     5.7
   11   1   3   1  21.477  42.955  2.44299      310.7     18.8     18.5     5.7
   12   2   4   0  23.272  46.543  2.26394      181.6     11.0     10.8     5.7
   13   4   2   0  23.695  47.389  2.22578      209.9     12.7     12.5     5.7
   14   3   3   1  26.52   53.04   2.00322       82.2      5.0      4.9     5.8
   15   4   3   0  26.57   53.14   1.99973      291.7     17.6     17.2     5.8
   16   0   0   2  28.373  56.746  1.88225      554.8     33.5     32.6     5.8
   17   3   4   1  30.223  60.446  1.77696      117.0      7.1      6.8     5.8
   18   2   0   2  30.558  61.116  1.75933       40.6      2.5      2.4     5.8
   19   0   6   0  31.803  63.607  1.69725      162.3      9.8      9.4     5.9
   20   5   2   1  32.673  65.346  1.65688      198.8     12.0     11.5     5.9
   21   6   0   0  32.83   65.66   1.64983       26.7      1.6      1.5     5.9
   22   6   1   0  33.314  66.627  1.6286        46.6      2.8      2.7     5.9
   23   2   6   0  33.858  67.715  1.60548       36.4      2.2      2.1     5.9
   24   3   5   1  34.622  69.244  1.5743        89.4      5.4      5.1     5.9
   25   2   3   2  34.934  69.869  1.562        261.6     15.8     15.0     5.9
   26   5   3   1  35.062  70.124  1.55704      240.7     14.5     13.8     5.9
   27   1   6   1  35.811  71.622  1.5287        68.7      4.2      3.9     5.9
   28   4   0   2  36.658  73.316  1.49816       35.3      2.1      2.0     6.0
   29   6   3   0  37.07   74.141  1.48385       27.4      1.7      1.6     6.0
   30   2   4   2  38.17   76.34   1.44736       45.5      2.8      2.6     6.0
   31   5   4   1  38.293  76.586  1.44341       29.0      1.8      1.6     6.0
   32   4   2   2  38.488  76.976  1.43723       64.6      3.9      3.7     6.0
   33   3   6   1  39.679  79.359  1.40089       68.5      4.1      3.9     6.0
   34   2   7   0  39.855  79.71   1.39574       27.2      1.6      1.5     6.0
   35   4   3   2  40.738  81.476  1.3706        99.8      6.0      5.6     6.1
   36   1   7   1  41.707  83.413  1.34441       24.3      1.5      1.4     6.1
   37   2   5   2  42.208  84.417  1.33138       51.0      3.1      2.8     6.1
   38   7   0   1  42.506  85.012  1.32382       17.4      1.1      1.0     6.1
   39   7   1   1  42.949  85.899  1.31277       59.3      3.6      3.3     6.1
   40   6   5   0  44.244  88.487  1.28199       22.7      1.4      1.3     6.2
   41   7   2   1  44.277  88.554  1.28122       61.6      3.7      3.4     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)