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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MOGANITE

3, beta, at 1354'C

SiO(2)


Orthorhombic  * Imcb  Z = 12

*Imcb

1 .8 .1903

Ref.Str.:

         P.J. Heaney, J.E. Post (2001)

         * Amer. Mineral., 86, 1358-1366

                   Initial data from BDM-file 

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

             a =   8.8159   alpha =   90.0 
             b =   4.9371   beta  =   90.0 
             c =  10.7605   gamma =   90.0 

    Unit cell volume (cub. angs.) =   468.35

    Molar volume ( cub.cm/mol.) =    23.51

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

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

   1 0.25    0.0     0.0      0.0    Si    = 1.00
   2 0.0     0.2255  0.1701   0.0    Si    = 1.00
   3 0.0     0.0416  0.2878   0.0    O     = 1.00
   4 0.1471  0.2007  0.0824   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.25       0.0        0.0   
     2       2     0.0        0.2255     0.1701
     3       3     0.0        0.0416     0.2878
     4       4     0.1471     0.2007     0.0824
     5       1     0.75       0.5        0.5   
     6       2     0.5        0.7255     0.6701
     7       3     0.5        0.5416     0.7878
     8       4     0.6471     0.7007     0.5824
     9       1     0.75       0.0        0.0   
    10       4     0.8529     0.2007     0.0824
    11       1     0.25       0.5        0.5   
    12       4     0.3529     0.7007     0.5824
    13       2     0.0        0.7255     0.3299
    14       3     0.0        0.5416     0.2122
    15       4     0.1471     0.7007     0.4176
    16       2     0.5        0.2255     0.8299
    17       3     0.5        0.0416     0.7122
    18       4     0.6471     0.2007     0.9176
    19       4     0.8529     0.7007     0.4176
    20       4     0.3529     0.2007     0.9176
    21       2     0.0        0.2745     0.6701
    22       3     0.0        0.4584     0.7878
    23       4     0.1471     0.2993     0.5824
    24       2     0.5        0.7745     0.1701
    25       3     0.5        0.9584     0.2878
    26       4     0.6471     0.7993     0.0824
    27       4     0.8529     0.2993     0.5824
    28       4     0.3529     0.7993     0.0824
    29       2     0.0        0.7745     0.8299
    30       3     0.0        0.9584     0.7122
    31       4     0.1471     0.7993     0.9176
    32       2     0.5        0.2745     0.3299
    33       3     0.5        0.4584     0.2122
    34       4     0.6471     0.2993     0.4176
    35       4     0.8529     0.7993     0.9176
    36       4     0.3529     0.2993     0.4176


X-ray density (g/cm cub.)   =      2.56

MU (1/cm) =      88.041    Mass attenuation coefficient (cm**2/g) =     34.452

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

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

    1    Si                  2.1          4
                                                 1.6096       4
                                                 1.6096       4
                                                 1.6096       4
                                                 1.6096       4
    2    Si                  2.1          4
                                                 1.5583       3
                                                 1.6085       4
                                                 1.6085       4
                                                 1.625        3
    3    O                   3.264        6
                                                 2.6803       4
                                                 2.6803       4
                                                 2.5991       3
                                                 2.5991       3
                                                 2.5427       4
                                                 2.5427       4
    4    O                   3.264        6
                                                 2.6803       3
                                                 2.5936       4
                                                 2.5427       3
                                                 2.537        4
                                                 2.6868       4
                                                 2.6593       4

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   0   0   2  8.231  16.462   0.093   94.63    2        4.0        1.4
    2   0   1   1  9.884  19.768   0.111   64.96    4       72.6      625.0
    3   2   0   0 10.064  20.128   0.113   62.58    2       73.7      309.9
    4   2   0   2 13.056  26.112   0.147   36.33    4      153.7     1564.6
    5   1   1   2 13.242  26.485   0.149   35.26    8      119.2     1828.3
    6   2   1   1 14.179  28.358   0.159   30.5     8       55.8      346.7
    7   0   1   3 15.393  30.787   0.172   25.58    4       60.7      172.0
    8   0   0   4 16.639  33.277   0.186   21.63    2       11.6        2.7
    9   0   2   0 18.182  36.364   0.203   17.82    2       70.1       79.9
   10   2   1   3 18.53   37.06    0.206   17.09    8       23.3       33.9
   11   1   2   1 19.381  38.762   0.215   15.48    8       56.5      180.5
   12   2   0   4 19.6    39.2     0.218   15.1     4       34.8       33.3
   13   3   1   2 19.692  39.384   0.219   14.94    8        6.5        2.3
   14   1   1   4 19.73   39.46    0.219   14.88    8       16.6       15.0
   15   0   2   2 20.079  40.158   0.223   14.31    4        9.4        2.3
   16   4   0   0 20.456  40.913   0.227   13.73    2       84.4       89.2
   17   2   2   0 20.955  41.91    0.232   13.01    4       55.1       72.1
   18   4   0   2 22.19   44.38    0.245   11.44    4       72.0      108.2
   19   2   2   2 22.658  45.316   0.25    10.91    8       20.2       16.3
   20   1   2   3 22.876  45.752   0.252   10.68    8       11.0        4.7
   21   4   1   1 22.916  45.831   0.253   10.64    8       15.6        9.4
   22   0   1   5 22.982  45.965   0.253   10.57    4       11.5        2.6
   23   3   2   1 24.441  48.883   0.269    9.19    8       17.0        9.7
   24   3   1   4 24.732  49.464   0.272    8.95    8      112.2      410.8
   25   0   2   4 25.056  50.112   0.275    8.69    4      109.7      190.5
   26   2   1   5 25.326  50.652   0.278    8.48    8       55.5       95.2
   27   0   0   6 25.436  50.872   0.279    8.39    2       28.3        6.2
   28   4   1   3 26.032  52.064   0.285    7.96    8       45.7       60.7
   29   4   0   4 26.86   53.72    0.293    7.41    4       52.5       37.3
   30   2   2   4 27.267  54.534   0.297    7.16    8        3.1        0.3
   31   3   2   3 27.429  54.857   0.299    7.07    8       49.9       64.1
   32   2   0   6 27.626  55.251   0.301    6.95    4       46.7       27.6
   33   1   1   6 27.726  55.452   0.302    6.9     8        1.6        0.1
   34   4   2   0 27.939  55.877   0.304    6.78    4       42.9       22.8
   35   0   3   1 28.262  56.523   0.307    6.6     4       31.2       11.7
   36   1   2   5 28.869  57.739   0.313    6.29    8        1.3        0.0
   37   5   1   2 29.044  58.088   0.315    6.21    8       47.1       50.2
   38   4   2   2 29.335  58.669   0.318    6.07    8       65.1       93.8
   39   1   3   2 29.815  59.63    0.323    5.85    8       78.9      132.8
   40   2   3   1 30.312  60.625   0.328    5.64    8       40.3       33.4
   41   0   3   3 30.996  61.991   0.334    5.37    4       74.3       54.0
   42   4   1   5 31.602  63.204   0.34     5.14    8       24.8       11.5
   43   6   0   0 31.617  63.235   0.34     5.14    2      104.6       51.3
   44   0   1   7 31.656  63.312   0.341    5.13    4       48.1       21.6
   45   3   1   6 31.79   63.58    0.342    5.08    8        1.0        0.0
   46   0   2   6 32.065  64.131   0.345    4.98    4       14.7        2.0
   47   5   2   1 32.794  65.587   0.352    4.75    8       29.1       14.7
   48   3   2   5 32.846  65.692   0.352    4.73    8       26.3       11.9
   49   6   0   2 32.918  65.836   0.353    4.71    4       69.6       41.6
   50   2   3   3 32.944  65.887   0.353    4.7     8        9.7        1.6
   51   5   1   4 33.035  66.069   0.354    4.67    8       55.1       51.8
   52   4   2   4 33.305  66.61    0.356    4.59    8       52.6       46.4
   53   6   1   1 33.479  66.958   0.358    4.54    8       22.3        8.2
   54   2   1   7 33.583  67.166   0.359    4.51    8        2.6        0.1
   55   4   0   6 33.624  67.247   0.359    4.5     4      136.6      153.2
   56   3   3   2 33.727  67.453   0.36     4.47    8       30.0       14.7
   57   1   3   4 33.753  67.505   0.361    4.47    8       49.4       39.7
   58   2   2   6 33.98   67.961   0.363    4.4     8      106.1      180.9
   59   0   0   8 34.937  69.874   0.372    4.16    2       46.0        8.0
   60   5   2   3 35.326  70.651   0.375    4.07    8       13.9        2.9
   61   6   1   3 35.988  71.976   0.381    3.92    8       23.5        7.9
   62   4   3   1 36.052  72.103   0.382    3.91    8       43.6       27.1
   63   0   3   5 36.102  72.204   0.382    3.9     4       32.7        7.6
   64   1   2   7 36.636  73.273   0.387    3.79    8       10.1        1.4
   65   6   0   4 36.68   73.36    0.388    3.78    4       59.3       24.2
   66   2   0   8 36.78   73.56    0.389    3.76    4       69.9       33.5
   67   1   1   8 36.866  73.731   0.389    3.75    8       27.7       10.5
   68   3   3   4 37.451  74.903   0.395    3.64    8       87.4      101.3
   69   6   2   0 37.595  75.191   0.396    3.61    4       95.6       60.2
   70   2   3   5 37.922  75.844   0.399    3.56    8       70.9       65.3
   71   4   3   3 38.489  76.979   0.404    3.47    8       67.9       58.3
   72   0   4   0 38.614  77.229   0.405    3.45    2      105.9       35.3
   73   6   2   2 38.804  77.607   0.407    3.42    8       32.6       13.2
   74   4   1   7 39.09   78.18    0.409    3.38    8       66.7       54.8
   75   5   1   6 39.212  78.425   0.41     3.36    8        1.3        0.0
   76   1   4   1 39.362  78.723   0.412    3.34    8       23.2        6.6
   77   4   2   6 39.465  78.929   0.413    3.32    8       61.8       46.3
   78   0   4   2 39.813  79.626   0.416    3.28    4        0.9        0.0
   79   1   3   6 39.884  79.768   0.416    3.27    8       23.7        6.7
   80   5   2   5 40.183  80.367   0.419    3.23    8       11.2        1.5
   81   3   2   7 40.232  80.464   0.419    3.23    8       29.2       10.0
   82   7   1   2 40.334  80.667   0.42     3.21    8       83.1       80.9
   83   2   4   0 40.397  80.794   0.421    3.21    4       25.9        3.9
   84   3   1   8 40.455  80.91    0.421    3.2     8       84.2       82.8
   85   0   2   8 40.705  81.41    0.423    3.17    4       78.1       35.3
   86   6   1   5 40.819  81.637   0.424    3.16    8       53.0       32.4
   87   5   3   2 41.001  82.002   0.426    3.14    8       48.8       27.3
   88   0   1   9 41.52   83.04    0.43     3.08    4        1.0        0.0
   89   2   4   2 41.583  83.166   0.431    3.08    8       65.9       48.8
   90   1   4   3 41.74   83.48    0.432    3.06    8       38.1       16.2
   91   4   0   8 42.136  84.272   0.435    3.03    4        5.2        0.1
   92   6   2   4 42.371  84.743   0.437    3.01    8       18.5        3.7
   93   2   2   8 42.468  84.935   0.438    3.0     8        5.2        0.3
   94   6   0   6 42.666  85.332   0.44     2.98    4        7.9        0.3
   95   3   4   1 42.895  85.791   0.442    2.96    8        8.9        0.9
   96   4   3   5 43.242  86.483   0.445    2.94    8       26.1        7.3
   97   2   1   9 43.277  86.554   0.445    2.93    8       54.1       31.3
   98   0   3   7 43.29   86.579   0.445    2.93    4       65.1       22.7
   99   0   4   4 43.364  86.728   0.446    2.93    4        8.2        0.4
  100   3   3   6 43.41   86.819   0.446    2.92    8       20.8        4.6
  101   7   2   1 43.657  87.314   0.448    2.91    8       37.5       14.9
  102   7   1   4 43.877  87.754   0.45     2.89    8       10.3        1.1
  103   8   0   0 44.346  88.692   0.454    2.86    2      123.5       39.8
  104   5   3   4 44.537  89.074   0.455    2.85    8       59.2       36.4
  105   6   3   1 44.945  89.889   0.459    2.83    8       64.6       43.1


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (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   1   1   9.884  19.768  4.48732      625.0     34.2     34.4     5.6
    2   2   0   0  10.064  20.128  4.40795      309.9     17.0     17.0     5.6
    3   2   0   2  13.056  26.112  3.40972     1564.6     85.6     85.6     5.6
    4   1   1   2  13.242  26.485  3.36264     1828.3    100.0    100.0     5.6
    5   2   1   1  14.179  28.358  3.14458      346.7     19.0     18.9     5.6
    6   0   1   3  15.393  30.787  2.90186      172.0      9.4      9.4     5.6
    7   0   2   0  18.182  36.364  2.46855       79.9      4.4      4.3     5.7
    8   2   1   3  18.53   37.06   2.42378       33.9      1.9      1.8     5.7
    9   1   2   1  19.381  38.762  2.32115      180.5      9.9      9.8     5.7
   10   2   0   4  19.6    39.2    2.29627       33.3      1.8      1.8     5.7
   11   4   0   0  20.456  40.913  2.20398       89.2      4.9      4.8     5.7
   12   2   2   0  20.955  41.91   2.1538        72.1      3.9      3.9     5.7
   13   4   0   2  22.19   44.38   2.03949      108.2      5.9      5.8     5.7
   14   3   1   4  24.732  49.464  1.84112      410.8     22.5     22.0     5.7
   15   0   2   4  25.056  50.112  1.81883      190.5     10.4     10.2     5.7
   16   2   1   5  25.326  50.652  1.8007        95.2      5.2      5.1     5.8
   17   4   1   3  26.032  52.064  1.75514       60.7      3.3      3.2     5.8
   18   4   0   4  26.86   53.72   1.70486       37.3      2.0      2.0     5.8
   19   3   2   3  27.429  54.857  1.67218       64.1      3.5      3.4     5.8
   20   2   0   6  27.626  55.251  1.66119       27.6      1.5      1.5     5.8
   21   4   2   0  27.939  55.877  1.64406       22.8      1.2      1.2     5.8
   22   5   1   2  29.044  58.088  1.58662       50.2      2.7      2.7     5.8
   23   4   2   2  29.335  58.669  1.57229       93.8      5.1      5.0     5.8
   24   1   3   2  29.815  59.63   1.54924      132.8      7.3      7.0     5.8
   25   2   3   1  30.312  60.625  1.52617       33.4      1.8      1.8     5.8
   26   0   3   3  30.996  61.991  1.49577       54.0      3.0      2.8     5.8
   27   6   0   0  31.617  63.235  1.46932       62.8      3.4      3.3     5.9
   28   0   1   7  31.656  63.312  1.46772       21.6      1.2      1.1     5.9
   29   6   0   2  32.918  65.836  1.41741       43.2      2.4      2.3     5.9
   30   5   1   4  33.035  66.069  1.41298       51.8      2.8      2.7     5.9
   31   4   2   4  33.305  66.61   1.40282       46.4      2.5      2.4     5.9
   32   4   0   6  33.624  67.247  1.39107      153.2      8.4      8.0     5.9
   33   1   3   4  33.753  67.505  1.38638       54.3      3.0      2.8     5.9
   34   2   2   6  33.98   67.961  1.37819      180.9      9.9      9.4     5.9
   35   4   3   1  36.052  72.103  1.30886       27.1      1.5      1.4     5.9
   36   6   0   4  36.68   73.36   1.28951       24.2      1.3      1.3     6.0
   37   2   0   8  36.78   73.56   1.2865        33.5      1.8      1.7     6.0
   38   3   3   4  37.451  74.903  1.26672      101.3      5.5      5.2     6.0
   39   6   2   0  37.595  75.191  1.26259       60.2      3.3      3.1     6.0
   40   2   3   5  37.922  75.844  1.25332       65.3      3.6      3.3     6.0
   41   4   3   3  38.489  76.979  1.23766       58.3      3.2      3.0     6.0
   42   0   4   0  38.614  77.229  1.23427       35.3      1.9      1.8     6.0
   43   4   1   7  39.09   78.18   1.22162       54.8      3.0      2.8     6.0
   44   4   2   6  39.465  78.929  1.21189       46.3      2.5      2.4     6.0
   45   7   1   2  40.334  80.667  1.19011       80.9      4.4      4.1     6.1
   46   3   1   8  40.455  80.91   1.18715       82.8      4.5      4.2     6.1
   47   0   2   8  40.705  81.41   1.18111       35.3      1.9      1.8     6.1
   48   6   1   5  40.819  81.637  1.1784        32.4      1.8      1.6     6.1
   49   5   3   2  41.001  82.002  1.17408       27.3      1.5      1.4     6.1
   50   2   4   2  41.583  83.166  1.16058       48.8      2.7      2.5     6.1
   51   2   1   9  43.277  86.554  1.12363       54.0      3.0      2.7     6.1
   52   8   0   0  44.346  88.692  1.10199       39.8      2.2      2.0     6.2
   53   5   3   4  44.537  89.074  1.09825       36.4      2.0      1.8     6.2
   54   6   3   1  44.945  89.889  1.0904        43.1      2.4      2.1     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)