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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PYROPHANITE

7, t-ilmenite, syn, s-ilmenite

(Mn,Zn)TiO(3)


Hexagonal  R 3(-)  Z = 6

R3(-)

6 .5 .11

Ref.Str.:

         Mitchell R.H., Liferovich R.P. (2004)

         * Canad. Mineral., 42, 1871-1880

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   5.1189   alpha =   90.0 
             b =   5.1189   beta  =   90.0 
             c =  14.1741   gamma =  120.0 

    Unit cell volume (cub. angs.) =   321.65

    Molar volume ( cub.cm/mol.) =    32.29

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

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

   1 0.0     0.0     0.3607   0.5    Mn    = 0.7 , Zn    = 0.3 
   2 0.0     0.0     0.148    0.4    Ti    = 1.00
   3 0.3206  0.0302  0.2435   0.5    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.3607
     2       2     0.0        0.0        0.148 
     3       3     0.3206     0.0302     0.2435
     4       3     0.9698     0.2904     0.2435
     5       3     0.7096     0.6794     0.2435
     6       1     0.6667     0.3333     0.6941
     7       1     0.3333     0.6667     0.0274
     8       2     0.6667     0.3333     0.4814
     9       2     0.3333     0.6667     0.8147
    10       3     0.6365     0.6237     0.5768
    11       3     0.0429     0.3461     0.9102
    12       3     0.3763     0.0127     0.5768
    13       3     0.6539     0.6969     0.9102
    14       3     0.9873     0.3635     0.5768
    15       3     0.3031     0.957      0.9102
    16       1     0.0        0.0        0.6393
    17       2     0.0        0.0        0.8519
    18       3     0.6794     0.9698     0.7565
    19       3     0.0302     0.7096     0.7565
    20       3     0.2904     0.3206     0.7565
    21       1     0.3333     0.6667     0.3059
    22       1     0.6667     0.3333     0.9726
    23       2     0.3333     0.6667     0.5186
    24       2     0.6667     0.3333     0.1853
    25       3     0.3635     0.3763     0.4232
    26       3     0.9571     0.6539     0.0898
    27       3     0.6237     0.9873     0.4232
    28       3     0.3461     0.3031     0.0898
    29       3     0.0127     0.6365     0.4232
    30       3     0.6969     0.043      0.0898


X-ray density (g/cm cub.)   =      4.77

MU (1/cm) =     483.294    Mass attenuation coefficient (cm**2/g) =    101.369

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

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

    1   Mn   ,Zn             2.724        6
                                                 2.2856       3
                                                 2.2856       3
                                                 2.2856       3
                                                 2.091        3
                                                 2.0909       3
                                                 2.091        3
    2    Ti                  2.568        6
                                                 2.0722       3
                                                 2.0721       3
                                                 2.0722       3
                                                 1.8649       3
                                                 1.865        3
                                                 1.8649       3
    3    O                   3.264       10
                                                 2.8968       3
                                                 2.7185       3
                                                 2.8968       3
                                                 2.7185       3
                                                 3.0467       3
                                                 2.8865       3
                                                 3.0467       3
                                                 2.5555       3
                                                 3.1393       3
                                                 2.8866       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   0   0   3 10.913  21.826   0.106   52.9     2        1.2        0.1
    2   1   0   1 12.205  24.41    0.118   41.88    6       12.0       35.0
    3   1   0  -2 13.768  27.536   0.133   32.47    6       68.3      878.4
    4   1   0   4 18.854  37.707   0.181   16.45    6      191.0     3481.2
    5   1   1   0 20.455  40.91    0.195   13.73    6      170.1     2303.6
    6   1   0  -5 21.995  43.99    0.209   11.67    6       27.6       51.6
    7   0   0   6 22.249  44.498   0.212   11.37    2       38.7       33.0
    8   1   1  -3 23.419  46.838   0.222   10.13    6       53.3      166.7
    9   1   1   3 23.419  46.838   0.222   10.13    6       96.0      541.4
   10   2   0  -1 24.107  48.214   0.228    9.48    6       40.7       91.2
   11   2   0   2 25.012  50.025   0.236    8.72    6       26.8       36.4
   12   2   0  -4 28.423  56.846   0.266    6.52    6      180.7     1235.2
   13   1   0   7 29.054  58.108   0.271    6.2     6       33.2       39.7
   14   2   0   5 30.814  61.627   0.286    5.44    6       41.9       55.4
   15   1   1  -6 31.015  62.03    0.288    5.36    6      160.3      799.3
   16   1   1   6 31.015  62.03    0.288    5.36    6      131.3      535.8
   17   1   2  -1 32.517  65.033   0.3      4.84    6        0.3        0.0
   18   2   1   1 32.517  65.033   0.3      4.84    6       33.6       31.7
   19   1   0  -8 32.934  65.867   0.304    4.7     6      112.9      347.7
   20   1   2   2 33.267  66.534   0.307    4.6     6       22.7       13.8
   21   2   1  -2 33.267  66.534   0.307    4.6     6       48.3       62.2
   22   0   0   9 34.607  69.214   0.317    4.24    2       10.4        0.9
   23   1   2  -4 36.192  72.385   0.33     3.88    6      165.5      616.5
   24   2   1   4 36.192  72.385   0.33     3.88    6      134.7      407.9
   25   2   0  -7 36.749  73.498   0.334    3.77    6        5.5        0.7
   26   3   0   0 37.251  74.501   0.338    3.67    6      212.6      963.3
   27   1   2   5 38.324  76.647   0.347    3.49    6        6.9        1.0
   28   2   1  -5 38.324  76.647   0.347    3.49    6       40.8       33.7
   29   3   0  -3 39.362  78.724   0.355    3.34    6        8.2        1.3
   30   3   0   3 39.362  78.724   0.355    3.34    6        6.1        0.7
   31   2   0   8 40.263  80.527   0.361    3.22    6       77.6      112.6
   32   1   0  10 41.493  82.985   0.37     3.09    6      134.4      323.4
   33   1   1  -9 41.825  83.649   0.373    3.05    6        2.0        0.1
   34   1   1   9 41.825  83.649   0.373    3.05    6       81.1      116.6
   35   1   2  -7 43.86   87.719   0.387    2.89    6       28.8       13.9
   36   2   1   7 43.86   87.719   0.387    2.89    6       10.3        1.8
   37   2   2   0 44.342  88.685   0.391    2.86    6      124.3      256.7


  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   1  12.205  24.41   4.231         35.0      1.0      1.0     5.6
    2   1   0   2  13.768  27.536  3.75839      878.4     25.2     25.5     5.6
    3   1   0   4  18.854  37.707  2.76793     3481.2    100.0    100.0     5.7
    4   1   1   0  20.455  40.91   2.55946     2303.6     66.2     66.0     5.7
    5   1   0   5  21.995  43.99   2.38827       51.6      1.5      1.5     5.7
    6   1   1   3  23.419  46.838  2.25046      708.2     20.3     20.1     5.7
    7   2   0   1  24.107  48.214  2.18994       91.2      2.6      2.6     5.7
    8   2   0   2  25.012  50.025  2.1155        36.4      1.0      1.0     5.7
    9   2   0   4  28.423  56.846  1.87919     1235.2     35.5     34.7     5.8
   10   1   0   7  29.054  58.108  1.84184       39.7      1.1      1.1     5.8
   11   2   0   5  30.814  61.627  1.74615       55.4      1.6      1.5     5.8
   12   1   1   6  31.015  62.03   1.73594     1335.1     38.4     37.2     5.8
   13   1   0   8  32.934  65.867  1.64523      347.7     10.0      9.6     5.9
   14   2   1   2  33.267  66.534  1.63061       76.0      2.2      2.1     5.9
   15   1   2   4  36.192  72.385  1.51475     1024.4     29.4     28.1     5.9
   16   3   0   0  37.251  74.501  1.4777       963.3     27.7     26.3     6.0
   17   2   0   8  40.263  80.527  1.38397      112.6      3.2      3.0     6.1
   18   1   0  10  41.493  82.985  1.35008      323.4      9.3      8.7     6.1
   19   1   1   9  41.825  83.649  1.34131      116.6      3.4      3.1     6.1
   20   2   2   0  44.342  88.685  1.27973      256.7      7.4      6.8     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)