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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COFFINITE

1, t-zircon, f-thorite

USiO(4)


Tetragonal  I 4(1)/amd  Z = 4

I4(1)/amd

31 .3 .1992

Ref.Str.:

         Fuchs L.H., Gebert E. (1958)

         * Amer. Mineral., 43, 243-248

                   Initial data from BDM-file 

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

             a =   6.995    alpha =   90.0 
             b =   6.995    beta  =   90.0 
             c =   6.263    gamma =   90.0 

    Unit cell volume (cub. angs.) =   306.45

    Molar volume ( cub.cm/mol.) =    46.15

  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    U     = 1.00
   2 0.0     0.0     0.5      0.0    Si    = 1.00
   3 0.0     0.18    0.347    0.0    O     = 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     0.0        0.0        0.5   
     3       3     0.0        0.18       0.347 
     4       3     0.18       0.0        0.653 
     5       3     0.0        0.82       0.347 
     6       3     0.82       0.0        0.653 
     7       1     0.5        0.0        0.75  
     8       1     0.5        0.5        0.5   
     9       1     0.0        0.5        0.25  
    10       2     0.5        0.0        0.25  
    11       2     0.5        0.5        0.0   
    12       2     0.0        0.5        0.75  
    13       3     0.32       0.0        0.097 
    14       3     0.5        0.32       0.847 
    15       3     0.18       0.5        0.597 
    16       3     0.5        0.18       0.403 
    17       3     0.32       0.5        0.153 
    18       3     0.0        0.32       0.903 
    19       3     0.68       0.0        0.097 
    20       3     0.5        0.68       0.847 
    21       3     0.82       0.5        0.597 
    22       3     0.5        0.82       0.403 
    23       3     0.68       0.5        0.153 
    24       3     0.0        0.68       0.903 


X-ray density (g/cm cub.)   =      7.15

MU (1/cm) =    1868.269    Mass attenuation coefficient (cm**2/g) =    261.198

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

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

    1    U                   2.88         8
                                                 2.5117       3
                                                 2.5117       3
                                                 2.5117       3
                                                 2.5117       3
                                                 2.3194       3
                                                 2.3194       3
                                                 2.3194       3
                                                 2.3194       3
    2    Si                  2.1          4
                                                 1.5823       3
                                                 1.5823       3
                                                 1.5823       3
                                                 1.5823       3
    3    O                   3.264        8
                                                 2.616        3
                                                 2.5182       3
                                                 2.616        3
                                                 3.0079       3
                                                 3.0079       3
                                                 2.9482       3
                                                 3.0079       3
                                                 3.0079       3

  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   1   0   1  9.502  19.004   0.107   70.46    8      178.3    19091.0
    2   2   0   0 12.723  25.446   0.143   38.37    4      371.8    22590.5
    3   2   1   1 15.976  31.953   0.179   23.62   16      153.6     9487.7
    4   1   1   2 16.926  33.851   0.189   20.84    8      318.0    17955.0
    5   2   2   0 18.147  36.295   0.202   17.89    4      268.6     5500.3
    6   2   0   2 19.279  38.558   0.214   15.66    8       66.8      595.3
    7   3   0   1 20.641  41.281   0.229   13.46    8      216.2     5358.8
    8   1   0   3 22.647  45.294   0.25    10.92    8      199.0     3683.8
    9   3   2   1 24.56   49.121   0.27     9.09   16      191.8     5698.6
   10   3   1   2 25.236  50.471   0.277    8.55   16      302.7    13342.5
   11   4   0   0 26.134  52.268   0.286    7.89    4      320.8     3458.0
   12   2   1   3 26.333  52.666   0.288    7.76   16      159.1     3346.6
   13   4   1   1 28.06   56.12    0.305    6.71   16      139.4     2224.0
   14   0   0   4 29.469  58.938   0.319    6.01    2      233.0      694.9
   15   4   2   0 29.503  59.006   0.32     5.99    8      254.7     3313.6
   16   3   0   3 29.686  59.372   0.321    5.91    8      140.8      998.6
   17   4   0   2 30.298  60.597   0.327    5.65    8       33.8       55.1
   18   3   3   2 31.87   63.74    0.343    5.05    8      291.9     3665.5
   19   2   0   4 32.616  65.232   0.35     4.8     8      262.3     2816.3
   20   3   2   3 32.821  65.641   0.352    4.74   16      113.0     1032.0
   21   4   2   2 33.4    66.8     0.357    4.57   16       11.7       10.7
   22   4   3   1 34.344  68.688   0.366    4.31   16      168.0     2072.3
   23   5   0   1 34.344  68.688   0.366    4.31    8      126.4      586.5
   24   2   2   4 35.61   71.22    0.378    4.0     8      286.5     2800.1
   25   4   1   3 35.806  71.613   0.38     3.96   16      148.0     1478.5
   26   3   1   4 37.066  74.131   0.391    3.71   16       22.6       32.3
   27   5   2   1 37.274  74.548   0.393    3.67   16      116.1      842.9
   28   5   1   2 37.808  75.615   0.398    3.58   16      244.6     3645.4
   29   4   4   0 38.53   77.06    0.404    3.46    4      244.1      878.0
   30   1   0   5 38.662  77.324   0.406    3.44    8      124.8      456.3
   31   4   0   4 41.325  82.65    0.429    3.1     8      232.1     1423.9
   32   6   0   0 41.354  82.708   0.429    3.1     4      288.5     1099.2
   33   2   1   5 41.484  82.968   0.43     3.09   16      150.3     1189.1
   34   4   3   3 41.513  83.026   0.43     3.08   16      112.1      660.5
   35   5   0   3 41.513  83.026   0.43     3.08    8      160.2      674.6
   36   6   1   1 42.924  85.847   0.442    2.96   16      125.6      795.2
   37   5   3   2 43.44   86.881   0.446    2.92   16      242.3     2922.6
   38   4   2   4 44.114  88.228   0.452    2.88   16      253.0     3138.5
   39   6   2   0 44.143  88.286   0.452    2.88    8      244.6     1466.0
   40   3   0   5 44.272  88.544   0.453    2.87    8      100.3      245.7
   41   5   2   3 44.301  88.601   0.453    2.87   16      137.8      927.7
   42   6   0   2 44.831  89.661   0.458    2.84    8        2.4        0.1


  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   1   0   1   9.502  19.004  4.66602    19091.0     84.5     84.9     5.6
    2   2   0   0  12.723  25.446  3.4975     22590.5    100.0    100.0     5.6
    3   2   1   1  15.976  31.953  2.79858     9487.7     42.0     41.8     5.6
    4   1   1   2  16.926  33.851  2.64582    17955.0     79.5     78.9     5.7
    5   2   2   0  18.147  36.295  2.47311     5500.3     24.3     24.1     5.7
    6   2   0   2  19.279  38.558  2.33301      595.3      2.6      2.6     5.7
    7   3   0   1  20.641  41.281  2.18515     5358.8     23.7     23.4     5.7
    8   1   0   3  22.647  45.294  2.00047     3683.8     16.3     16.0     5.7
    9   3   2   1  24.56   49.121  1.85319     5698.6     25.2     24.7     5.7
   10   3   1   2  25.236  50.471  1.80672    13342.5     59.1     57.6     5.8
   11   4   0   0  26.134  52.268  1.74875     3458.0     15.3     14.9     5.8
   12   2   1   3  26.333  52.666  1.73649     3346.6     14.8     14.4     5.8
   13   4   1   1  28.06   56.12   1.63752     2224.0      9.8      9.5     5.8
   14   0   0   4  29.469  58.938  1.56575      694.9      3.1      3.0     5.8
   15   4   2   0  29.503  59.006  1.56413     3313.6     14.7     14.2     5.8
   16   3   0   3  29.686  59.372  1.55534      998.6      4.4      4.3     5.8
   17   3   3   2  31.87   63.74   1.45889     3665.5     16.2     15.5     5.9
   18   2   0   4  32.616  65.232  1.42908     2816.3     12.5     11.9     5.9
   19   3   2   3  32.821  65.641  1.42115     1032.0      4.6      4.4     5.9
   20   4   3   1  34.344  68.688  1.36535     2658.8     11.8     11.2     5.9
   21   2   2   4  35.61   71.22   1.32291     2800.1     12.4     11.7     5.9
   22   4   1   3  35.806  71.613  1.31661     1478.5      6.5      6.2     5.9
   23   5   2   1  37.274  74.548  1.27187      842.9      3.7      3.5     6.0
   24   5   1   2  37.808  75.615  1.25655     3645.4     16.1     15.1     6.0
   25   4   4   0  38.53   77.06   1.23655      878.0      3.9      3.6     6.0
   26   1   0   5  38.662  77.324  1.23299      456.3      2.0      1.9     6.0
   27   4   0   4  41.325  82.65   1.1665      2523.1     11.2     10.3     6.1
   28   2   1   5  41.484  82.968  1.16284     2524.2     11.2     10.3     6.1
   29   6   1   1  42.924  85.847  1.13106      795.2      3.5      3.2     6.1
   30   5   3   2  43.44   86.881  1.12024     2922.6     12.9     11.8     6.1
   31   4   2   4  44.114  88.228  1.10658     4604.5     20.4     18.5     6.2
   32   5   2   3  44.301  88.601  1.10289     1173.3      5.2      4.7     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)