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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HAUYNE

3, at 153'K, f-feldspathoid, sf-leucite, s-sodalite, DF

Na(4.5)KCa(2)]Al(6)Si(6)O(24)[SO(4)](1.5)


Cubic  P 4(-)3n  Z = 1

R =0.039          NR =219

3 .4 .1992

Ref.Str.:

         Hassan I., Grundy D. (1991)

         * Canad. Mineral., 29, 123-130

                   Initial data from BDM-file 

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

             a =   9.1097   alpha =   90.0 
             b =   9.1097   beta  =   90.0 
             c =   9.1097   gamma =   90.0 

    Unit cell volume (cub. angs.) =   755.98

    Molar volume ( cub.cm/mol.) =   455.36

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

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

   1 0.1443  0.1558  0.4669   2.0    O     = 1.00
   2 0.664   0.664   0.664    1.3    K     = 0.2 , K     = 0.0 
   3 0.7009  0.7009  0.7009   2.5    Ca    = 0.3 , Ca    = 0.0 
   4 0.7392  0.7392  0.7392   1.8    Na    = 0.54, Na    = 0.0 
   5 0.5996  0.5996  0.5996  14.5    O     = 0.75, O     = 0.0 
   6 0.25    0.5     0.0      0.6    Si    = 1.00
   7 0.25    0.0     0.5      0.7    Al    = 1.00
   8 0.4669  0.4669  0.4669   4.5    S     = 0.19, S     = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1443     0.1558     0.4669
     2       2     0.664      0.664      0.664 
     3       3     0.7009     0.7009     0.7009
     4       4     0.7392     0.7392     0.7392
     5       5     0.5996     0.5996     0.5996
     6       6     0.25       0.5        0.0   
     7       7     0.25       0.0        0.5   
     8       8     0.4669     0.4669     0.4669
     9       1     0.8557     0.8442     0.4669
    10       2     0.336      0.336      0.664 
    11       3     0.2991     0.2991     0.7009
    12       4     0.2608     0.2608     0.7392
    13       5     0.4004     0.4004     0.5996
    14       6     0.75       0.5        0.0   
    15       7     0.75       0.0        0.5   
    16       8     0.5331     0.5331     0.4669
    17       1     0.8557     0.1558     0.5331
    18       2     0.336      0.664      0.336 
    19       3     0.2991     0.7009     0.2991
    20       4     0.2608     0.7392     0.2608
    21       5     0.4004     0.5996     0.4004
    22       8     0.5331     0.4669     0.5331
    23       1     0.1443     0.8442     0.5331
    24       2     0.664      0.336      0.336 
    25       3     0.7009     0.2991     0.2991
    26       4     0.7392     0.2608     0.2608
    27       5     0.5996     0.4004     0.4004
    28       8     0.4669     0.5331     0.5331
    29       1     0.6558     0.6443     0.9669
    30       2     0.164      0.164      0.164 
    31       3     0.2009     0.2009     0.2009
    32       4     0.2392     0.2392     0.2392
    33       5     0.0996     0.0996     0.0996
    34       6     0.0        0.75       0.5   
    35       7     0.5        0.75       0.0   
    36       8     0.9669     0.9669     0.9669
    37       1     0.3442     0.3557     0.9669
    38       2     0.836      0.836      0.164 
    39       3     0.7991     0.7991     0.2009
    40       4     0.7608     0.7608     0.2392
    41       5     0.9004     0.9004     0.0996
    42       6     0.0        0.25       0.5   
    43       7     0.5        0.25       0.0   
    44       8     0.0331     0.0331     0.9669
    45       1     0.6558     0.3557     0.0331
    46       2     0.164      0.836      0.836 
    47       3     0.2009     0.7991     0.7991
    48       4     0.2392     0.7608     0.7608
    49       5     0.0996     0.9004     0.9004
    50       8     0.9669     0.0331     0.0331
    51       1     0.3442     0.6443     0.0331
    52       2     0.836      0.164      0.836 
    53       3     0.7991     0.2009     0.7991
    54       4     0.7608     0.2392     0.7608
    55       5     0.9004     0.0996     0.9004
    56       8     0.0331     0.9669     0.0331
    57       1     0.1558     0.4669     0.1443
    58       1     0.4669     0.1443     0.1558
    59       6     0.5        0.0        0.25  
    60       7     0.0        0.5        0.25  
    61       1     0.8442     0.4669     0.8557
    62       1     0.4669     0.8557     0.8442
    63       6     0.5        0.0        0.75  
    64       7     0.0        0.5        0.75  
    65       1     0.1558     0.5331     0.8557
    66       1     0.5331     0.8557     0.1558
    67       1     0.8442     0.5331     0.1443
    68       1     0.5331     0.1443     0.8442
    69       1     0.6443     0.9669     0.6558
    70       1     0.9669     0.6558     0.6443
    71       1     0.3557     0.9669     0.3442
    72       1     0.9669     0.3442     0.3557
    73       1     0.3557     0.0331     0.6558
    74       1     0.0331     0.6558     0.3557
    75       1     0.6443     0.0331     0.3442
    76       1     0.0331     0.3442     0.6443


X-ray density (g/cm cub.)   =      2.45

MU (1/cm) =     121.779    Mass attenuation coefficient (cm**2/g) =     49.643

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

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

    1    O                   3.264        6
                                                 2.6973       1
                                                 2.9019       1
                                                 2.8141       1
                                                 2.5658       1
                                                 2.8141       1
                                                 2.5658       1
    2   K    ,K              3.228        7
                                                 1.0161       5
                                                 2.9947       1
                                                 2.7662       1
                                                 2.9947       1
                                                 2.9947       1
                                                 2.7662       1
                                                 2.7662       1
    3   Ca   ,Ca             2.88         7
                                                 1.5984       5
                                                 2.87         1
                                                 2.5113       1
                                                 2.87         1
                                                 2.87         1
                                                 2.5113       1
                                                 2.5113       1
    4   Na   ,Na             2.808        4
                                                 2.2027       5
                                                 2.3722       1
                                                 2.3722       1
                                                 2.3722       1
    5   O    ,O              3.264        3
                                                 2.5663       5
                                                 2.5663       5
                                                 2.5663       5
    6    Si                  2.1          4
                                                 1.5985       1
                                                 1.5985       1
                                                 1.5985       1
                                                 1.5985       1
    7    Al                  2.316        4
                                                 1.7414       1
                                                 1.7414       1
                                                 1.7414       1
                                                 1.7414       1
    8   S    ,S              1.98         3
                                                 1.4817       5
                                                 1.4817       5
                                                 1.4817       5

  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  4.85    9.701   0.055  276.75    6        0.0        0.0
    2   1   1   0  6.868  13.736   0.078  136.91   12       37.5      405.1
    3   2   0   0  9.736  19.472   0.11    67.01    6        6.6        3.1
    4   2   1   0 10.899  21.797   0.123   53.05   24       11.2       28.2
    5   1   1   2 11.954  23.907   0.134   43.74   24      109.8     2215.4
    6   2   2   0 13.837  27.674   0.155   32.13   12       18.7       23.6
    7   3   0   0 14.695  29.389   0.165   28.26    6        0.0        0.0
    8   3   1   0 15.509  31.018   0.174   25.18   24       58.3      359.6
    9   2   2   2 17.032  34.065   0.19    20.56    8      146.5      617.2
   10   3   2   0 17.75   35.501   0.198   18.78   24        3.7        1.1
   11   3   2   1 18.444  36.888   0.205   17.27   48       33.6      163.8
   12   4   0   0 19.769  39.537   0.22    14.81    6       98.8      151.8
   13   4   1   0 20.404  40.808   0.226   13.81   24        3.4        0.7
   14   1   1   4 21.023  42.046   0.233   12.92   24       67.8      249.6
   15   3   3   0 21.023  42.046   0.233   12.92   12      103.0      287.9
   16   4   2   0 22.219  44.438   0.245   11.41   24       16.7       13.4
   17   4   2   1 22.798  45.596   0.252   10.76   48        1.5        0.2
   18   3   3   2 23.366  46.732   0.257   10.18   24       39.7       67.3
   19   2   2   4 24.471  48.943   0.269    9.17   24       29.8       34.1
   20   4   3   0 25.01   50.02    0.274    8.72   24        1.9        0.1
   21   5   0   0 25.01   50.02    0.274    8.72    6        0.0        0.0
   22   4   3   1 25.541  51.081   0.28     8.32   48       45.5      144.4
   23   5   1   0 25.541  51.081   0.28     8.32   24       31.1       33.8
   24   4   3   2 27.087  54.175   0.296    7.27   48        6.3        2.4
   25   5   2   0 27.087  54.175   0.296    7.27   24        3.4        0.4
   26   5   2   1 27.589  55.179   0.301    6.98   48       31.4       57.9
   27   4   4   0 28.576  57.152   0.31     6.44   12      118.8      190.9
   28   3   3   4 29.541  59.081   0.32     5.98   24       49.9       62.6
   29   5   3   0 29.541  59.081   0.32     5.98   24       38.2       36.6
   30   5   3   1 30.016  60.032   0.325    5.77   48        7.4        2.6
   31   4   4   2 30.487  60.973   0.329    5.57   24       47.9       53.6
   32   6   0   0 30.487  60.973   0.329    5.57    6       73.8       31.9
   33   6   1   0 30.953  61.906   0.334    5.39   24        3.1        0.2
   34   1   1   6 31.415  62.831   0.338    5.21   24       15.8        5.5
   35   5   3   2 31.415  62.831   0.338    5.21   48       47.6       99.3
   36   6   2   0 32.329  64.658   0.347    4.9    24        9.7        2.0
   37   5   4   0 32.781  65.561   0.351    4.75   24        6.8        0.9
   38   6   2   1 32.781  65.561   0.351    4.75   48        3.9        0.6
   39   5   4   1 33.229  66.458   0.356    4.62   48       19.4       14.7
   40   2   2   6 34.117  68.234   0.364    4.37   24      102.9      194.1
   41   5   4   2 34.557  69.113   0.368    4.25   48        3.5        0.4
   42   6   3   0 34.557  69.113   0.368    4.25   24        2.0        0.1
   43   6   3   1 34.994  69.987   0.372    4.15   48       39.5       54.4
   44   4   4   4 35.861  71.722   0.38     3.95    8      128.5       91.3
   45   6   3   2 36.291  72.583   0.384    3.86   48        1.7        0.1
   46   7   0   0 36.291  72.583   0.384    3.86    6        0.0        0.0
   47   5   4   3 36.72   73.439   0.388    3.77   48       36.5       42.2
   48   5   5   0 36.72   73.439   0.388    3.77   12        2.2        0.0
   49   7   1   0 36.72   73.439   0.388    3.77   24       35.5       20.0
   50   6   4   0 37.571  75.142   0.396    3.62   24        0.5        0.0
   51   6   4   1 37.994  75.988   0.4      3.54   48        4.9        0.7
   52   7   2   0 37.994  75.988   0.4      3.54   24        5.1        0.4
   53   3   3   6 38.415  76.831   0.403    3.48   24       67.6       66.7
   54   5   5   2 38.415  76.831   0.403    3.48   24       28.1       11.5
   55   7   2   1 38.415  76.831   0.403    3.48   48       47.5       65.9
   56   6   4   2 39.254  78.508   0.411    3.35   48       18.5        9.6
   57   7   3   0 40.088  80.175   0.418    3.24   24       44.7       27.2
   58   7   3   1 40.503  81.006   0.422    3.19   48        3.4        0.3
   59   6   4   3 41.331  82.661   0.429    3.1    48        4.9        0.6
   60   6   5   0 41.331  82.661   0.429    3.1    24        2.6        0.1
   61   6   5   1 41.743  83.487   0.432    3.06   48       29.4       22.2
   62   7   3   2 41.743  83.487   0.432    3.06   48       10.3        2.7
   63   8   0   0 42.567  85.133   0.439    2.99    6       77.7       19.0
   64   6   5   2 42.978  85.955   0.443    2.96   48        2.2        0.1
   65   7   4   0 42.978  85.955   0.443    2.96   24        0.4        0.0
   66   8   1   0 42.978  85.955   0.443    2.96   24        6.1        0.5
   67   1   1   8 43.388  86.776   0.446    2.93   24       34.1       14.2
   68   5   5   4 43.388  86.776   0.446    2.93   24       21.1        5.5
   69   7   4   1 43.388  86.776   0.446    2.93   48       22.7       12.7
   70   4   4   6 44.208  88.416   0.453    2.87   24        6.3        0.5
   71   8   2   0 44.208  88.416   0.453    2.87   24       23.6        6.7
   72   7   4   2 44.618  89.236   0.456    2.85   48        3.5        0.3
   73   8   2   1 44.618  89.236   0.456    2.85   48        2.1        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   1   0   6.868  13.736  6.44153      405.1     18.3     18.4     5.6
    2   2   1   0  10.899  21.797  4.07398       28.2      1.3      1.3     5.6
    3   1   1   2  11.954  23.907  3.71902     2215.4    100.0    100.0     5.6
    4   2   2   0  13.837  27.674  3.22077       23.6      1.1      1.1     5.6
    5   3   1   0  15.509  31.018  2.88074      359.6     16.2     16.1     5.6
    6   2   2   2  17.032  34.065  2.62974      617.2     27.9     27.6     5.7
    7   3   2   1  18.444  36.888  2.43467      163.8      7.4      7.3     5.7
    8   4   0   0  19.769  39.537  2.27743      151.8      6.9      6.8     5.7
    9   3   3   0  21.023  42.046  2.14718      537.4     24.3     23.9     5.7
   10   3   3   2  23.366  46.732  1.94219       67.3      3.0      3.0     5.7
   11   2   2   4  24.471  48.943  1.85951       34.1      1.5      1.5     5.7
   12   4   3   1  25.541  51.081  1.78656      178.1      8.0      7.8     5.8
   13   5   2   1  27.589  55.179  1.6632        57.9      2.6      2.5     5.8
   14   4   4   0  28.576  57.152  1.61038      190.9      8.6      8.3     5.8
   15   3   3   4  29.541  59.081  1.5623        99.2      4.5      4.3     5.8
   16   4   4   2  30.487  60.973  1.51828       85.5      3.9      3.7     5.8
   17   5   3   2  31.415  62.831  1.47779      104.7      4.7      4.5     5.9
   18   2   2   6  34.117  68.234  1.37334      194.1      8.8      8.3     5.9
   19   6   3   1  34.994  69.987  1.34315       54.4      2.5      2.3     5.9
   20   4   4   4  35.861  71.722  1.31487       91.3      4.1      3.9     5.9
   21   5   4   3  36.72   73.439  1.28831       62.2      2.8      2.6     6.0
   22   3   3   6  38.415  76.831  1.23967      144.1      6.5      6.1     6.0
   23   7   3   0  40.088  80.175  1.19616       27.2      1.2      1.1     6.0
   24   6   5   1  41.743  83.487  1.15693       24.9      1.1      1.0     6.1
   25   1   1   8  43.388  86.776  1.12133       32.4      1.5      1.3     6.1

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)