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       ***
                  ***********************
KALSILITE

4, f-feldspathoid, sf-nepheline

KAlSiO(4)


Hexagonal  P 31c  Z = 2

R =0.0198          NR =265

10 .7 .1998

Ref.Str.:

         Cellai D., Bonazzi P., Carpenter M.A. (1997)

         * Amer. Mineral., 82, 276-279

Reserv:

         See U(ij) in the original.   N.A.D.

                   Initial data from BDM-file 

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

             a =   5.157    alpha =   90.0 
             b =   5.157    beta  =   90.0 
             c =   8.706    gamma =  120.0 

    Unit cell volume (cub. angs.) =   200.51

    Molar volume ( cub.cm/mol.) =    60.39

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

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

   1 0.0     0.0     0.25     0.0    K     = 1.00
   2 0.3333  0.6667  0.0594   0.0    Al    = 1.00
   3 0.3333  0.6667  0.4416   0.0    Si    = 1.00
   4 0.616   0.011   0.0      0.0    O     = 1.00
   5 0.3333  0.6667  0.26     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        0.25  
     2       2     0.3333     0.6667     0.0594
     3       3     0.3333     0.6667     0.4416
     4       4     0.616      0.011      0.0   
     5       5     0.3333     0.6667     0.26  
     6       4     0.989      0.605      0.0   
     7       4     0.395      0.384      0.0   
     8       1     0.0        0.0        0.75  
     9       2     0.6667     0.3333     0.5594
    10       3     0.6667     0.3333     0.9416
    11       4     0.011      0.616      0.5   
    12       5     0.6667     0.3333     0.76  
    13       4     0.605      0.989      0.5   
    14       4     0.384      0.395      0.5   


X-ray density (g/cm cub.)   =      2.62

MU (1/cm) =     154.651    Mass attenuation coefficient (cm**2/g) =     59.055

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

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

    1    K                   3.228        9
                                                 2.9621       4
                                                 2.9788       5
                                                 2.9784       5
                                                 2.9788       5
                                                 2.9622       4
                                                 2.9622       4
                                                 2.9621       4
                                                 2.9622       4
                                                 2.9622       4
    2    Al                  2.316        4
                                                 1.7196       4
                                                 1.7464       5
                                                 1.7194       4
                                                 1.7199       4
    3    Si                  2.1          4
                                                 1.581        5
                                                 1.6294       4
                                                 1.6295       4
                                                 1.6298       4
    4    O                   3.264        6
                                                 2.7952       5
                                                 2.6816       4
                                                 2.8406       4
                                                 2.6816       4
                                                 2.8406       4
                                                 2.6004       5
    5    O                   3.264        6
                                                 2.7952       4
                                                 2.7951       4
                                                 2.7954       4
                                                 2.6004       4
                                                 2.6005       4
                                                 2.6007       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   1   0   0  9.932  19.863   0.112   64.32    6        4.4       18.8
    2   0   0   2 10.192  20.385   0.115   60.96    2       29.2      258.9
    3   1   0   1 11.177  22.354   0.126   50.33   12       26.3     1039.9
    4   1   0   2 14.306  28.612   0.16    29.93   12       46.6     1939.3
    5   1   1   0 17.381  34.763   0.194   19.67    6       68.8     1388.7
    6   1   0   3 18.454  36.908   0.205   17.25   12       20.2      209.8
    7   2   0   0 20.178  40.357   0.224   14.15    6       17.3       62.9
    8   1   1  -2 20.317  40.633   0.225   13.94    6       32.5      219.4
    9   1   1   2 20.317  40.633   0.225   13.94    6       35.0      254.8
   10   0   0   4 20.727  41.453   0.23    13.33    2       71.0      333.9
   11   2   0   1 20.862  41.723   0.231   13.14   12       20.4      163.1
   12   2   0   2 22.811  45.621   0.252   10.75   12       20.5      135.3
   13   1   0   4 23.185  46.369   0.256   10.36   12       13.7       58.1
   14   2   0   3 25.801  51.602   0.283    8.13   12       19.0       87.5
   15   2   1   0 27.15   54.3     0.296    7.23   12       10.3       22.8
   16   1   1  -4 27.589  55.179   0.301    6.98    6       30.2       94.7
   17   1   1   4 27.589  55.179   0.301    6.98    6       28.5       84.7
   18   2   1  -1 27.698  55.397   0.302    6.91   12       15.2       47.8
   19   2   1   1 27.698  55.397   0.302    6.91   12       19.8       80.5
   20   1   0   5 28.347  56.695   0.308    6.56   12       34.1      227.8
   21   2   1  -2 29.303  58.606   0.318    6.09   12       32.0      185.7
   22   2   1   2 29.303  58.606   0.318    6.09   12       32.4      190.5
   23   2   0   4 29.617  59.235   0.321    5.94   12       27.1      130.3
   24   3   0   0 31.159  62.319   0.336    5.31    6       74.6      441.1
   25   3   0   1 31.663  63.327   0.341    5.12   12        0.8        0.1
   26   2   1  -3 31.864  63.728   0.343    5.05   12       16.2       39.7
   27   2   1   3 31.864  63.728   0.343    5.05   12       20.2       61.5
   28   0   0   6 32.064  64.127   0.345    4.98    2       25.1       15.6
   29   3   0   2 33.151  66.301   0.355    4.64   12        9.1       11.4
   30   1   0   6 33.93   67.86    0.362    4.42   12       11.6       17.8
   31   2   0   5 34.123  68.246   0.364    4.37   12       30.9      124.4
   32   2   1  -4 35.273  70.546   0.375    4.08   12       16.9       34.6
   33   2   1   4 35.273  70.546   0.375    4.08   12       16.5       33.1
   34   3   0   3 35.558  71.116   0.377    4.02   12        0.7        0.1
   35   2   2   0 36.688  73.377   0.388    3.78    6       52.3      154.5
   36   1   1  -6 37.528  75.055   0.395    3.62    6       51.9      145.6
   37   1   1   6 37.528  75.055   0.395    3.62    6       53.7      155.8
   38   3   1   0 38.452  76.904   0.404    3.47   12       12.5       16.3
   39   2   2  -2 38.544  77.088   0.404    3.46    6       12.9        8.6
   40   2   2   2 38.544  77.088   0.404    3.46    6       10.8        6.1
   41   3   0   4 38.82   77.64    0.407    3.42   12       38.9      154.2
   42   3   1  -1 38.912  77.823   0.408    3.4    12       14.2       20.5
   43   3   1   1 38.912  77.823   0.408    3.4    12       14.4       21.2
   44   2   0   6 39.278  78.557   0.411    3.35   12        1.8        0.3
   45   2   1  -5 39.461  78.923   0.413    3.32   12       26.9       71.7
   46   2   1   5 39.461  78.923   0.413    3.32   12       30.1       90.1
   47   1   0   7 40.009  80.018   0.417    3.25   12        8.4        6.9
   48   3   1  -2 40.282  80.563   0.42     3.22   12       34.7      115.8
   49   3   1   2 40.282  80.563   0.42     3.22   12       34.3      113.2
   50   3   1  -3 42.543  85.085   0.439    2.99   12       16.4       24.0
   51   3   1   3 42.543  85.085   0.439    2.99   12       16.6       24.7
   52   3   0   5 42.903  85.805   0.442    2.96   12        0.6        0.0
   53   4   0   0 43.622  87.243   0.448    2.91    6        3.2        0.5
   54   2   2  -4 43.981  87.961   0.451    2.89    6       23.6       24.0
   55   2   2   4 43.981  87.961   0.451    2.89    6       23.8       24.4
   56   4   0   1 44.07   88.141   0.451    2.88   12       13.6       16.0
   57   2   1  -6 44.429  88.859   0.454    2.86   12        8.9        6.8
   58   2   1   6 44.429  88.859   0.454    2.86   12       11.0       10.3


  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   0   2  10.192  20.385  4.353        258.9     13.3     13.4     5.6
    2   1   0   1  11.177  22.354  3.97373     1039.9     53.6     53.9     5.6
    3   1   0   2  14.306  28.612  3.11725     1939.3    100.0    100.0     5.6
    4   1   1   0  17.381  34.763  2.5785      1388.7     71.6     71.2     5.7
    5   1   0   3  18.454  36.908  2.4334       209.8     10.8     10.7     5.7
    6   2   0   0  20.178  40.357  2.23305       62.9      3.2      3.2     5.7
    7   1   1   2  20.317  40.633  2.2185       474.2     24.4     24.2     5.7
    8   0   0   4  20.727  41.453  2.1765       333.9     17.2     17.0     5.7
    9   2   0   1  20.862  41.723  2.16303      163.1      8.4      8.3     5.7
   10   2   0   2  22.811  45.621  1.98687      135.3      7.0      6.9     5.7
   11   1   0   4  23.185  46.369  1.95653       58.1      3.0      2.9     5.7
   12   2   0   3  25.801  51.602  1.76975       87.5      4.5      4.4     5.8
   13   2   1   0  27.15   54.3    1.68802       22.8      1.2      1.1     5.8
   14   1   1   4  27.589  55.179  1.6632       179.3      9.2      9.0     5.8
   15   2   1   1  27.698  55.397  1.65716      128.3      6.6      6.4     5.8
   16   1   0   5  28.347  56.695  1.62227      227.8     11.7     11.4     5.8
   17   2   1   2  29.303  58.606  1.57383      376.2     19.4     18.8     5.8
   18   2   0   4  29.617  59.235  1.55863      130.3      6.7      6.5     5.8
   19   3   0   0  31.159  62.319  1.4887       441.1     22.7     21.9     5.8
   20   2   1   3  31.864  63.728  1.45913      101.2      5.2      5.0     5.9
   21   2   0   5  34.123  68.246  1.37311      124.4      6.4      6.1     5.9
   22   2   1   4  35.273  70.546  1.33387       67.8      3.5      3.3     5.9
   23   2   2   0  36.688  73.377  1.28925      154.5      8.0      7.5     6.0
   24   1   1   6  37.528  75.055  1.26453      301.4     15.5     14.6     6.0
   25   3   0   4  38.82   77.64   1.22876      154.2      8.0      7.4     6.0
   26   3   1   1  38.912  77.823  1.22632       41.7      2.1      2.0     6.0
   27   2   1   5  39.461  78.923  1.21198      161.8      8.3      7.8     6.0
   28   3   1   2  40.282  80.563  1.19138      229.1     11.8     11.0     6.1
   29   3   1   3  42.543  85.085  1.13923       48.7      2.5      2.3     6.1
   30   2   2   4  43.981  87.961  1.10925       48.3      2.5      2.3     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)