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       ***
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CLINOFERROSILITE

11, t-diopside, at 825'C, f-pyroxenes, sf-Mg-Fe-pyroxenes, s-clinoenstatite

Mg(0.31)Fe(0.67)Ca(0.015)SiO(3)


Monoclinic  C 2/c  Z = 8

R =0.035          NR =669

30 .5 .1990

Ref.Str.:

         J.R.Smyth (1974)

         * Amer. Mineral., 59, 1069-1082

Reserv:

         Clinohypersthene.

                   Initial data from BDM-file 

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

             a =   9.87     alpha =   90.0 
             b =   9.054    beta  =  110.15
             c =   5.328    gamma =   90.0 

    Unit cell volume (cub. angs.) =   446.98

    Molar volume ( cub.cm/mol.) =    33.65

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

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

   1 0.0     0.9014  0.25     1.99   Mg    = 0.5 , Fe    = 0.5 
   2 0.0     0.263   0.25     2.76   Mg    = 0.13, Fe    = 0.83, Ca    = 0.03
   3 0.2967  0.0893  0.2698   1.58   Si    = 1.00
   4 0.124   0.0901  0.1567   1.8    O     = 1.00
   5 0.3783  0.2403  0.3619   2.7    O     = 1.00
   6 0.351   0.0098  0.0493   3.3    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.9014     0.25  
     2       2     0.0        0.263      0.25  
     3       3     0.2967     0.0893     0.2698
     4       4     0.124      0.0901     0.1567
     5       5     0.3783     0.2403     0.3619
     6       6     0.351      0.0098     0.0493
     7       1     0.0        0.0986     0.75  
     8       2     0.0        0.737      0.75  
     9       3     0.7033     0.9107     0.7302
    10       4     0.876      0.9099     0.8433
    11       5     0.6217     0.7597     0.6381
    12       6     0.649      0.9902     0.9507
    13       3     0.2967     0.9107     0.7698
    14       4     0.124      0.9099     0.6567
    15       5     0.3783     0.7597     0.8619
    16       6     0.351      0.9902     0.5493
    17       3     0.7033     0.0893     0.2302
    18       4     0.876      0.0901     0.3433
    19       5     0.6217     0.2403     0.1381
    20       6     0.649      0.0098     0.4507
    21       1     0.5        0.5986     0.75  
    22       2     0.5        0.237      0.75  
    23       3     0.7967     0.4107     0.7698
    24       4     0.624      0.4099     0.6567
    25       5     0.8783     0.2597     0.8619
    26       6     0.851      0.4902     0.5493
    27       1     0.5        0.4014     0.25  
    28       2     0.5        0.763      0.25  
    29       3     0.2033     0.5893     0.2302
    30       4     0.376      0.5901     0.3433
    31       5     0.1217     0.7403     0.1381
    32       6     0.149      0.5098     0.4507
    33       3     0.7967     0.5893     0.2698
    34       4     0.624      0.5901     0.1567
    35       5     0.8783     0.7403     0.3619
    36       6     0.851      0.5098     0.0493
    37       3     0.2033     0.4107     0.7302
    38       4     0.376      0.4099     0.8433
    39       5     0.1217     0.2597     0.6381
    40       6     0.149      0.4902     0.9507


X-ray density (g/cm cub.)   =      3.61

MU (1/cm) =     179.875    Mass attenuation coefficient (cm**2/g) =     49.769

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

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

    1   Mg   ,Fe             2.592        6
                                                 2.2546       4
                                                 2.091        4
                                                 2.091        4
                                                 2.2546       4
                                                 2.1022       5
                                                 2.1022       5
    2   Mg   ,Fe   ,Ca       2.88         6
                                                 2.1482       4
                                                 2.1482       4
                                                 2.0021       5
                                                 2.6862       6
                                                 2.6862       6
                                                 2.0021       5
    3    Si                  2.1          4
                                                 1.6003       4
                                                 1.5768       5
                                                 1.6184       6
                                                 1.6613       6
    4    O                   3.264       11
                                                 2.7302       5
                                                 2.5998       6
                                                 2.937        4
                                                 3.1239       4
                                                 3.1239       4
                                                 2.6428       6
                                                 2.9422       4
                                                 2.8428       5
                                                 3.1685       5
                                                 2.9962       5
                                                 3.1544       5
    5    O                   3.264        8
                                                 2.7302       4
                                                 2.6254       6
                                                 2.5263       6
                                                 3.0277       5
                                                 2.8428       4
                                                 3.1685       4
                                                 2.9962       4
                                                 3.1544       4
    6    O                   3.264        8
                                                 2.5998       4
                                                 2.6254       5
                                                 3.1659       6
                                                 2.6428       4
                                                 2.5263       5
                                                 2.6699       6
                                                 2.6699       6
                                                 2.9818       6

  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  7.939  15.879   0.077  101.88    4       23.2      109.5
    2   2   0   0 11.132  22.263   0.108   50.76    2       57.6      168.5
    3   0   2   0 11.396  22.791   0.11    48.34    2        3.2        0.5
    4   1   1  -1 11.414  22.828   0.111   48.18    4       33.3      107.1
    5   1   1   1 14.531  29.061   0.14    28.95    4        1.4        0.1
    6   0   2   1 15.456  30.911   0.149   25.36    4       49.6      125.1
    7   2   2   0 16.036  32.073   0.154   23.42    4       99.4      462.9
    8   2   2  -1 16.9    33.799   0.162   20.91    4      153.8      989.8
    9   3   1  -1 17.45   34.9     0.168   19.5     4       87.7      300.5
   10   3   1   0 17.817  35.635   0.171   18.63    4      108.2      436.9
   11   1   3   0 18.162  36.323   0.174   17.86    4       20.2       14.6
   12   1   3  -1 20.024  40.047   0.191   14.4     4      123.8      441.9
   13   2   0  -2 20.057  40.113   0.192   14.35    2        3.4        0.2
   14   1   1  -2 20.549  41.098   0.196   13.59    4       24.1       15.8
   15   0   0   2 20.956  41.912   0.2     13.01    2      180.0      421.8
   16   2   2   1 21.311  42.621   0.203   12.53    4       89.9      202.8
   17   1   3   1 22.057  44.115   0.21    11.59    4       58.8       80.4
   18   4   0   0 22.714  45.428   0.216   10.85    2       33.5       12.2
   19   3   1  -2 22.801  45.602   0.217   10.76    4        7.1        1.1
   20   0   4   0 23.276  46.553   0.221   10.27    2       22.0        5.0
   21   2   2  -2 23.316  46.631   0.221   10.23    4       23.6       11.4
   22   3   1   1 23.678  47.357   0.224    9.88    4       61.1       73.9
   23   0   2   2 24.117  48.233   0.228    9.47    4       42.9       34.9
   24   3   3  -1 24.197  48.395   0.229    9.4     4      130.9      322.5
   25   1   1   2 24.409  48.819   0.231    9.22    4       65.3       78.8
   26   3   3   0 24.48   48.96    0.232    9.16    4       25.6       12.0
   27   4   2  -1 24.543  49.087   0.232    9.1     4       61.0       67.7
   28   4   0  -2 25.243  50.486   0.238    8.54    2      134.6      155.0
   29   0   4   1 25.705  51.411   0.242    8.19    4       59.0       57.0
   30   4   2   0 25.706  51.411   0.242    8.19    4       39.1       25.0
   31   2   4   0 26.092  52.183   0.246    7.92    4       42.8       29.0
   32   1   3  -2 26.657  53.314   0.251    7.54    4        0.4        0.0
   33   2   4  -1 26.681  53.362   0.251    7.53    4       58.6       51.7
   34   2   0   2 27.468  54.937   0.258    7.05    2      111.1       87.0
   35   5   1  -1 27.641  55.283   0.259    6.95    4        0.7        0.0
   36   4   2  -2 28.035  56.069   0.263    6.73    4       11.0        1.6
   37   3   3  -2 28.54   57.079   0.267    6.46    4       31.7       13.0
   38   3   3   1 29.291  58.582   0.273    6.09    4       44.8       24.5
   39   5   1   0 29.516  59.032   0.275    5.99    4       36.6       16.1
   40   1   3   2 29.924  59.848   0.279    5.81    4       29.7       10.2
   41   2   4   1 29.947  59.893   0.279    5.8     4       43.5       22.0
   42   5   1  -2 30.113  60.225   0.28     5.73    4        6.1        0.4
   43   2   2   2 30.119  60.238   0.281    5.72    4       78.2       70.1
   44   1   5   0 30.219  60.437   0.281    5.68    4       88.2       88.6
   45   4   2   1 31.157  62.314   0.289    5.31    4       56.3       33.7
   46   1   1  -3 31.384  62.768   0.291    5.22    4       42.2       18.6
   47   1   5  -1 31.525  63.051   0.292    5.17    4       32.0       10.6
   48   2   4  -2 31.549  63.099   0.292    5.16    4       59.3       36.4
   49   3   1  -3 31.589  63.178   0.293    5.15    4       38.3       15.1
   50   0   4   2 32.207  64.414   0.298    4.94    4       43.3       18.5
   51   4   4  -1 32.561  65.122   0.301    4.82    4        5.0        0.2
   52   2   2  -3 32.757  65.513   0.302    4.76    4      123.9      146.2
   53   3   1   2 32.765  65.531   0.303    4.76    4       66.5       42.1
   54   5   3  -1 32.792  65.583   0.303    4.75    4      145.9      202.5
   55   1   5   1 33.035  66.069   0.305    4.67    4       22.4        4.7
   56   4   4   0 33.539  67.077   0.309    4.53    4       25.7        6.0
   57   6   0  -2 34.491  68.981   0.317    4.27    2      104.2       46.4
   58   5   3   0 34.499  68.998   0.317    4.27    4        5.9        0.3
   59   3   5  -1 34.705  69.41    0.318    4.22    4       66.2       37.0
   60   0   2   3 34.869  69.738   0.32     4.18    4        5.4        0.2
   61   3   5   0 34.931  69.862   0.32     4.16    4       54.1       24.4
   62   5   3  -2 35.048  70.097   0.321    4.13    4       18.6        2.9
   63   4   2  -3 35.258  70.515   0.323    4.08    4        1.2        0.0
   64   5   1   1 35.315  70.63    0.323    4.07    4        1.6        0.0
   65   6   2  -1 35.373  70.746   0.324    4.06    4       27.0        5.9
   66   6   0   0 35.394  70.788   0.324    4.05    2      104.8       44.5
   67   4   4  -2 35.549  71.098   0.325    4.02    4        0.0        0.0
   68   1   1   3 35.823  71.646   0.327    3.96    4        6.4        0.3
   69   1   3  -3 36.228  72.456   0.33     3.87    4      109.9       93.6
   70   0   6   0 36.352  72.705   0.331    3.85    2      145.0       80.9
   71   5   1  -3 36.399  72.798   0.332    3.84    4       14.6        1.6
   72   3   3  -3 36.419  72.839   0.332    3.83    4       73.5       41.4
   73   1   5  -2 36.717  73.434   0.334    3.77    4       38.4       11.1
   74   6   2  -2 36.852  73.704   0.335    3.75    4       62.5       29.3
   75   2   4   2 37.401  74.801   0.34     3.65    4       33.4        8.1
   76   3   3   2 37.523  75.046   0.34     3.63    4       15.3        1.7
   77   4   0   2 37.593  75.185   0.341    3.61    2       93.7       31.8
   78   6   2   0 37.732  75.464   0.342    3.59    4        7.4        0.4
   79   0   6   1 38.253  76.506   0.346    3.5     4        8.5        0.5
   80   3   5  -2 38.317  76.634   0.347    3.49    4       71.3       35.6
   81   4   4   1 38.34   76.68    0.347    3.49    4        7.2        0.4
   82   2   6   0 38.565  77.13    0.348    3.45    4       29.3        6.0
   83   3   5   1 38.969  77.938   0.352    3.39    4       51.4       18.0
   84   2   6  -1 39.045  78.091   0.352    3.38    4       14.2        1.4
   85   1   5   2 39.524  79.049   0.356    3.32    4       32.4        7.0
   86   2   4  -3 39.808  79.616   0.358    3.28    4       60.0       23.7
   87   4   2   2 39.885  79.769   0.358    3.27    4        8.0        0.4
   88   5   3   1 39.946  79.892   0.359    3.26    4      161.7      170.8
   89   7   1  -1 40.112  80.223   0.36     3.24    4       35.5        8.2
   90   1   3   3 40.434  80.867   0.363    3.2     4       82.9       44.0
   91   7   1  -2 40.847  81.695   0.366    3.15    4       90.2       51.4
   92   5   3  -3 40.988  81.976   0.367    3.14    4       78.7       38.9
   93   2   2   3 41.293  82.585   0.369    3.11    4       39.8        9.9
   94   0   4   3 41.782  83.565   0.372    3.06    4       23.0        3.2
   95   2   6   1 41.807  83.614   0.373    3.06    4        3.8        0.1
   96   6   2  -3 42.029  84.057   0.374    3.04    4       24.3        3.6
   97   5   5  -1 42.1    84.2     0.375    3.03    4       22.9        3.2
   98   4   4  -3 42.15   84.3     0.375    3.02    4       22.6        3.1
   99   6   4  -1 42.26   84.519   0.376    3.01    4        1.2        0.0
  100   2   0  -4 42.348  84.696   0.377    3.01    2       16.8        0.9
  101   3   1  -4 42.853  85.706   0.38     2.97    4       46.2       12.7
  102   7   1   0 43.072  86.143   0.382    2.95    4       52.9       16.5
  103   2   6  -2 43.221  86.442   0.383    2.94    4       30.6        5.5
  104   4   0  -4 43.306  86.613   0.383    2.93    2      135.0       53.5
  105   6   4  -2 43.671  87.343   0.386    2.91    4        0.0        0.0
  106   5   5   0 43.679  87.359   0.386    2.91    4       17.0        1.7
  107   6   2   1 43.73   87.46    0.386    2.9     4       31.6        5.8
  108   0   6   2 43.812  87.623   0.387    2.9     4      120.9       84.7
  109   1   1  -4 44.035  88.069   0.389    2.88    4       23.3        3.1
  110   4   6  -1 44.132  88.264   0.389    2.88    4        9.8        0.6
  111   5   5  -2 44.194  88.389   0.39     2.87    4        3.7        0.1
  112   1   7   0 44.287  88.573   0.39     2.87    4        4.4        0.1
  113   3   1   3 44.339  88.678   0.391    2.86    4       31.0        5.5
  114   5   1   2 44.402  88.804   0.391    2.86    4       39.4        8.9
  115   6   4   0 44.52   89.04    0.392    2.85    4       12.8        0.9
  116   2   2  -4 44.589  89.177   0.392    2.85    4       57.8       19.0
  117   7   3  -1 44.609  89.218   0.393    2.85    4       13.2        1.0


  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   7.939  15.879  6.47576      109.5     11.1     11.2     5.6
    2   2   0   0  11.132  22.263  4.63295      168.5     17.0     17.2     5.6
    3   1   1  -1  11.414  22.828  4.51982      107.1     10.8     10.9     5.6
    4   0   2   1  15.456  30.911  3.35644      125.1     12.6     12.7     5.6
    5   2   2   0  16.036  32.073  3.23788      462.9     46.8     46.8     5.6
    6   2   2  -1  16.9    33.799  3.07694      989.8    100.0    100.0     5.7
    7   3   1  -1  17.45   34.9    2.98277      300.5     30.4     30.3     5.7
    8   3   1   0  17.817  35.635  2.92322      436.9     44.1     44.1     5.7
    9   1   3   0  18.162  36.323  2.86962       14.6      1.5      1.5     5.7
   10   1   3  -1  20.024  40.047  2.61228      441.9     44.7     44.4     5.7
   11   1   1  -2  20.549  41.098  2.54828       15.8      1.6      1.6     5.7
   12   0   0   2  20.956  41.912  2.50095      421.8     42.6     42.3     5.7
   13   2   2   1  21.311  42.621  2.4612       202.8     20.5     20.3     5.7
   14   1   3   1  22.057  44.115  2.38182       80.4      8.1      8.0     5.7
   15   4   0   0  22.714  45.428  2.31647       12.2      1.2      1.2     5.7
   16   2   2  -2  23.316  46.631  2.25991       11.4      1.2      1.1     5.7
   17   3   1   1  23.678  47.357  2.22723       73.9      7.5      7.4     5.7
   18   0   2   2  24.117  48.233  2.1891        34.9      3.5      3.5     5.7
   19   3   3  -1  24.197  48.395  2.18223      322.5     32.6     32.1     5.7
   20   1   1   2  24.409  48.819  2.16444       78.8      8.0      7.8     5.7
   21   3   3   0  24.48   48.96   2.15859       12.0      1.2      1.2     5.7
   22   4   2  -1  24.543  49.087  2.15335       67.7      6.8      6.7     5.7
   23   4   0  -2  25.243  50.486  2.09743      155.0     15.7     15.4     5.8
   24   0   4   1  25.705  51.411  2.06218       82.1      8.3      8.1     5.8
   25   2   4   0  26.092  52.183  2.03375       29.0      2.9      2.9     5.8
   26   2   4  -1  26.681  53.362  1.99201       51.7      5.2      5.1     5.8
   27   2   0   2  27.468  54.937  1.93918       87.0      8.8      8.6     5.8
   28   3   3  -2  28.54   57.079  1.87218       13.0      1.3      1.3     5.8
   29   3   3   1  29.291  58.582  1.82824       24.5      2.5      2.4     5.8
   30   5   1   0  29.516  59.032  1.81554       16.1      1.6      1.6     5.8
   31   2   4   1  29.947  59.893  1.79181       32.2      3.3      3.2     5.8
   32   2   2   2  30.119  60.238  1.78252       70.1      7.1      6.9     5.8
   33   1   5   0  30.219  60.437  1.77718       88.6      8.9      8.7     5.8
   34   4   2   1  31.157  62.314  1.72881       33.7      3.4      3.3     5.8
   35   1   1  -3  31.384  62.768  1.71757       18.6      1.9      1.8     5.9
   36   2   4  -2  31.549  63.099  1.70949       47.0      4.8      4.6     5.9
   37   3   1  -3  31.589  63.178  1.70756       15.1      1.5      1.5     5.9
   38   0   4   2  32.207  64.414  1.67822       18.5      1.9      1.8     5.9
   39   2   2  -3  32.757  65.513  1.65313      188.3     19.0     18.3     5.9
   40   5   3  -1  32.792  65.583  1.65156      202.5     20.5     19.7     5.9
   41   6   0  -2  34.491  68.981  1.57956       46.7      4.7      4.5     5.9
   42   3   5  -1  34.705  69.41   1.57102       37.0      3.7      3.6     5.9
   43   3   5   0  34.931  69.862  1.56212       24.4      2.5      2.4     5.9
   44   6   0   0  35.394  70.788  1.54432       50.4      5.1      4.9     5.9
   45   1   3  -3  36.228  72.456  1.51347       93.6      9.5      9.0     5.9
   46   0   6   0  36.352  72.705  1.509         80.9      8.2      7.8     6.0
   47   3   3  -3  36.419  72.839  1.50661       43.0      4.3      4.1     6.0
   48   1   5  -2  36.717  73.434  1.4961        11.1      1.1      1.1     6.0
   49   6   2  -2  36.852  73.704  1.49138       29.3      3.0      2.8     6.0
   50   4   0   2  37.593  75.185  1.46622       31.8      3.2      3.0     6.0
   51   3   5  -2  38.317  76.634  1.44265       36.0      3.6      3.4     6.0
   52   3   5   1  38.969  77.938  1.42225       18.0      1.8      1.7     6.0
   53   2   4  -3  39.808  79.616  1.39712       23.7      2.4      2.2     6.0
   54   5   3   1  39.946  79.892  1.3931       170.8     17.3     16.1     6.0
   55   1   3   3  40.434  80.867  1.37913       44.0      4.4      4.2     6.1
   56   7   1  -2  40.847  81.695  1.36758       51.4      5.2      4.8     6.1
   57   5   3  -3  40.988  81.976  1.36371       38.9      3.9      3.7     6.1
   58   3   1  -4  42.853  85.706  1.31516       12.7      1.3      1.2     6.1
   59   7   1   0  43.072  86.143  1.30978       16.5      1.7      1.5     6.1
   60   4   0  -4  43.306  86.613  1.30407       53.5      5.4      5.0     6.1
   61   0   6   2  43.812  87.623  1.29203       84.7      8.6      7.9     6.2
   62   2   2  -4  44.589  89.177  1.27414       20.0      2.0      1.8     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)