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       ***
                  ***********************
WADALITE

2

Ca(6)(Al,Si,Fe,Mg)(7)O(16)Cl(3)


Cubic  I 4(-)3d  Z = 4

I4(-)3d

2 .9 .10

Ref.Str.:

         Mihajlovic T., Lengauer C.L., Ntaflos T., Lolitsch U., Tillmanns E. (1993)

         * Neues Jb. Mineral., Abh., 177, 265-294

         R: from Eastern Eifel volcanic area, Eifel, Germany.

         N.A.D.

                   Initial data from BDM-file 

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

             a =  12.0343   alpha =   90.0 
             b =  12.0343   beta  =   90.0 
             c =  12.0343   gamma =   90.0 

    Unit cell volume (cub. angs.) =  1742.86

    Molar volume ( cub.cm/mol.) =   262.45

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

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

   1 0.1046  0.0     0.25     0.0    Ca    = 1.00
   2 0.2331  0.2331  0.2331   0.0    Si    = 0.49, Al    = 0.33, Fe    = 0.18
   3 0.375   0.0     0.25     0.0    Al    = 0.79, Si    = 0.05, Mg    = 0.16
   4 0.0632  0.0632  0.0632   0.0    O     = 1.00
   5 0.0313  0.0506  0.6488   0.0    O     = 1.00
   6 0.875   0.0     0.25     0.0    Cl    = 0.95, Cl    = 0.0 


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1046     0.0        0.25  
     2       2     0.2331     0.2331     0.2331
     3       3     0.375      0.0        0.25  
     4       4     0.0632     0.0632     0.0632
     5       5     0.0313     0.0506     0.6488
     6       6     0.875      0.0        0.25  
     7       1     0.3954     0.0        0.75  
     8       2     0.2669     0.7669     0.7331
     9       3     0.125      0.0        0.75  
    10       4     0.4368     0.9368     0.5632
    11       5     0.4687     0.9494     0.1488
    12       6     0.625      0.0        0.75  
    13       1     0.8954     0.5        0.25  
    14       2     0.7669     0.7331     0.2669
    15       3     0.625      0.5        0.25  
    16       4     0.9368     0.5632     0.4368
    17       5     0.9687     0.5506     0.8512
    18       6     0.125      0.5        0.25  
    19       1     0.6046     0.5        0.75  
    20       2     0.7331     0.2669     0.7669
    21       3     0.875      0.5        0.75  
    22       4     0.5632     0.4368     0.9368
    23       5     0.5313     0.4494     0.3512
    24       6     0.375      0.5        0.75  
    25       2     0.7669     0.2669     0.2331
    26       4     0.9368     0.4368     0.0632
    27       5     0.9687     0.4494     0.6488
    28       2     0.7331     0.7331     0.7331
    29       4     0.5632     0.5632     0.5632
    30       5     0.5313     0.5506     0.1488
    31       2     0.2331     0.7669     0.2669
    32       4     0.0632     0.9368     0.4368
    33       5     0.0313     0.9494     0.8512
    34       2     0.2669     0.2331     0.7669
    35       4     0.4368     0.0632     0.9368
    36       5     0.4687     0.0506     0.3512
    37       1     0.25       0.3546     0.5   
    38       2     0.4831     0.4831     0.4831
    39       3     0.25       0.625      0.5   
    40       4     0.3132     0.3132     0.3132
    41       5     0.3006     0.2813     0.8988
    42       6     0.25       0.125      0.5   
    43       1     0.25       0.6454     0.0   
    44       2     0.0169     0.5169     0.9831
    45       3     0.25       0.375      0.0   
    46       4     0.1868     0.6868     0.8132
    47       5     0.1994     0.7187     0.3988
    48       6     0.25       0.875      0.0   
    49       1     0.75       0.1454     0.5   
    50       2     0.9831     0.0169     0.5169
    51       3     0.75       0.875      0.5   
    52       4     0.8132     0.1868     0.6868
    53       5     0.8006     0.2187     0.1012
    54       6     0.75       0.375      0.5   
    55       1     0.75       0.8546     0.0   
    56       2     0.5169     0.9831     0.0169
    57       3     0.75       0.125      0.0   
    58       4     0.6868     0.8132     0.1868
    59       5     0.6994     0.7813     0.6012
    60       6     0.75       0.625      0.0   
    61       2     0.5169     0.0169     0.4831
    62       4     0.6868     0.1868     0.3132
    63       5     0.6994     0.2187     0.8988
    64       2     0.9831     0.9831     0.9831
    65       4     0.8132     0.8132     0.8132
    66       5     0.8006     0.7813     0.3988
    67       2     0.0169     0.4831     0.5169
    68       4     0.1868     0.3132     0.6868
    69       5     0.1994     0.2813     0.1012
    70       2     0.4831     0.5169     0.0169
    71       4     0.3132     0.6868     0.1868
    72       5     0.3006     0.7187     0.6012
    73       1     0.0        0.25       0.1046
    74       1     0.25       0.1046     0.0   
    75       3     0.0        0.25       0.375 
    76       5     0.0506     0.6488     0.0313
    77       5     0.6488     0.0313     0.0506
    78       6     0.0        0.25       0.875 
    79       1     0.0        0.75       0.3954
    80       1     0.75       0.3954     0.0   
    81       3     0.0        0.75       0.125 
    82       5     0.9494     0.1488     0.4687
    83       5     0.1488     0.4687     0.9494
    84       6     0.0        0.75       0.625 
    85       1     0.5        0.25       0.8954
    86       1     0.25       0.8954     0.5   
    87       3     0.5        0.25       0.625 
    88       5     0.5506     0.8512     0.9687
    89       5     0.8512     0.9687     0.5506
    90       6     0.5        0.25       0.125 
    91       1     0.5        0.75       0.6046
    92       1     0.75       0.6046     0.5   
    93       3     0.5        0.75       0.875 
    94       5     0.4494     0.3512     0.5313
    95       5     0.3512     0.5313     0.4494
    96       6     0.5        0.75       0.375 
    97       5     0.4494     0.6488     0.9687
    98       5     0.6488     0.9687     0.4494
    99       5     0.5506     0.1488     0.5313
   100       5     0.1488     0.5313     0.5506
   101       5     0.9494     0.8512     0.0313
   102       5     0.8512     0.0313     0.9494
   103       5     0.0506     0.3512     0.4687
   104       5     0.3512     0.4687     0.0506
   105       1     0.3546     0.5        0.25  
   106       1     0.5        0.25       0.3546
   107       5     0.2813     0.8988     0.3006
   108       5     0.8988     0.3006     0.2813
   109       1     0.6454     0.0        0.25  
   110       1     0.0        0.25       0.6454
   111       5     0.7187     0.3988     0.1994
   112       5     0.3988     0.1994     0.7187
   113       1     0.1454     0.5        0.75  
   114       1     0.5        0.75       0.1454
   115       5     0.2187     0.1012     0.8006
   116       5     0.1012     0.8006     0.2187
   117       1     0.8546     0.0        0.75  
   118       1     0.0        0.75       0.8546
   119       5     0.7813     0.6012     0.6994
   120       5     0.6012     0.6994     0.7813
   121       5     0.2187     0.8988     0.6994
   122       5     0.8988     0.6994     0.2187
   123       5     0.7813     0.3988     0.8006
   124       5     0.3988     0.8006     0.7813
   125       5     0.2813     0.1012     0.1994
   126       5     0.1012     0.1994     0.2813
   127       5     0.7187     0.6012     0.3006
   128       5     0.6012     0.3006     0.7187


X-ray density (g/cm cub.)   =      3.08

MU (1/cm) =     362.073    Mass attenuation coefficient (cm**2/g) =    117.544

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

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

    1    Ca                  3.42         7
                                                 2.425        4
                                                 2.7632       6
                                                 2.425        4
                                                 2.5253       5
                                                 2.4293       5
                                                 2.5253       5
                                                 2.4293       5
    2   Si   ,Al   ,Fe       3.132        4
                                                 1.669        4
                                                 1.7379       5
                                                 1.7379       5
                                                 1.7379       5
    3   Al   ,Si   ,Mg       3.06         4
                                                 1.7681       5
                                                 1.7681       5
                                                 1.7681       5
                                                 1.7681       5
    4    O                   3.804       12
                                                 3.2805       6
                                                 2.9205       5
                                                 3.2805       6
                                                 3.7009       5
                                                 3.1284       5
                                                 3.2805       6
                                                 2.9205       5
                                                 2.9205       5
                                                 3.7009       5
                                                 3.7009       5
                                                 3.1284       5
                                                 3.1284       5
    5    O                   3.804       11
                                                 2.9205       4
                                                 2.724        5
                                                 3.3064       6
                                                 3.1284       4
                                                 3.7009       4
                                                 3.6485       6
                                                 2.6579       5
                                                 3.6484       6
                                                 2.6579       5
                                                 2.9655       5
                                                 2.9655       5
    6   Cl   ,Cl             4.344       16
                                                 3.2805       4
                                                 3.2805       4
                                                 3.3064       5
                                                 3.2805       4
                                                 3.2805       4
                                                 3.3064       5
                                                 3.6485       5
                                                 3.3064       5
                                                 3.6484       5
                                                 3.6485       5
                                                 3.3064       5
                                                 3.6484       5
                                                 3.6484       5
                                                 3.6485       5
                                                 3.6484       5
                                                 3.6485       5

  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  6.034  12.067   0.059  178.05   12        0.0        0.0
    2   2   0   0  8.549  17.098   0.083   87.57    6        0.0        0.0
    3   1   1   2 10.49   20.98    0.102   57.43   24       76.4      265.2
    4   2   2   0 12.136  24.271   0.118   42.38   12       54.4       49.5
    5   3   1   0 13.594  27.188   0.131   33.36   24       12.8        4.4
    6   3   2   1 16.147  32.294   0.155   23.08   48       69.5      176.3
    7   4   0   0 17.296  34.591   0.166   19.88    6      418.8      688.8
    8   3   3   0 18.381  36.762   0.176   17.4    12        0.0        0.0
    9   4   2   0 19.414  38.828   0.186   15.42   24      374.2     1705.8
   10   3   3   2 20.403  40.806   0.195   13.81   24       96.4      101.4
   11   2   2   4 21.353  42.707   0.204   12.47   24      278.7      765.1
   12   4   3   1 22.271  44.542   0.212   11.35   48       68.2       83.5
   13   5   1   0 22.271  44.542   0.212   11.35   24      145.9      190.8
   14   5   2   1 24.023  48.046   0.228    9.56   48      134.4      272.9
   15   4   4   0 24.863  49.726   0.235    8.84   12       62.9       13.8
   16   5   3   0 25.683  51.366   0.242    8.21   24       89.9       52.4
   17   6   0   0 26.484  52.969   0.249    7.66    6        0.0        0.0
   18   1   1   6 27.269  54.539   0.256    7.16   24       51.3       14.9
   19   5   3   2 27.269  54.539   0.256    7.16   48       94.0      100.0
   20   6   2   0 28.039  56.079   0.263    6.72   24       32.5        5.6
   21   5   4   1 28.796  57.591   0.269    6.33   48       40.3       16.2
   22   6   3   1 30.272  60.544   0.282    5.66   48       69.0       42.6
   23   4   4   4 30.994  61.988   0.288    5.37    8      374.5      198.3
   24   5   4   3 31.706  63.412   0.294    5.11   48       47.7       18.3
   25   5   5   0 31.706  63.412   0.294    5.11   12        0.0        0.0
   26   7   1   0 31.706  63.412   0.294    5.11   24      133.0       71.4
   27   6   4   0 32.41   64.82    0.3      4.87   24      351.9      476.4
   28   3   3   6 33.105  66.211   0.305    4.65   24       64.5       15.3
   29   5   5   2 33.105  66.211   0.305    4.65   24      146.7       79.2
   30   7   2   1 33.105  66.211   0.305    4.65   48       13.6        1.4
   31   6   4   2 33.794  67.587   0.311    4.46   48      280.3      553.2
   32   7   3   0 34.475  68.95    0.316    4.27   24        3.8        0.0
   33   6   5   1 35.82   71.64    0.327    3.96   48       80.4       40.4
   34   7   3   2 35.82   71.64    0.327    3.96   48       63.6       25.3
   35   8   0   0 36.485  72.969   0.332    3.82    6      424.3      135.8
   36   7   4   1 37.144  74.289   0.338    3.69   48      144.8      122.4
   37   8   2   0 37.8    75.6     0.343    3.58   24       11.4        0.4
   38   6   5   3 38.452  76.903   0.348    3.47   48       63.3       22.0
   39   2   2   8 39.1    78.2     0.353    3.38   24       51.2        7.0
   40   6   6   0 39.1    78.2     0.353    3.38   12       29.8        1.2
   41   7   4   3 39.745  79.491   0.357    3.29   48      102.8       54.9
   42   7   5   0 39.745  79.491   0.357    3.29   24      138.2       49.6
   43   8   3   1 39.745  79.491   0.357    3.29   48       26.0        3.5
   44   7   5   2 41.028  82.056   0.367    3.14   48       95.3       45.0
   45   8   4   0 41.666  83.333   0.372    3.07   24      209.5      106.5
   46   9   1   0 42.303  84.606   0.376    3.01   24      102.5       25.0
   47   8   4   2 42.938  85.876   0.381    2.96   48      216.6      219.3
   48   5   5   6 43.572  87.145   0.385    2.91   24      116.5       31.2
   49   7   6   1 43.572  87.145   0.385    2.91   48        6.7        0.2
   50   9   2   1 43.572  87.145   0.385    2.91   48       29.2        3.9
   51   6   6   4 44.206  88.412   0.39     2.87   24      217.6      107.4
   52   7   5   4 44.839  89.678   0.394    2.84   48       75.7       25.7
   53   8   5   1 44.839  89.678   0.394    2.84   48       57.1       14.6
   54   9   3   0 44.839  89.678   0.394    2.84   24      121.9       33.3


  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   2  10.49   20.98   4.91298      265.2     15.5     15.8     5.6
    2   2   2   0  12.136  24.271  4.25477       49.5      2.9      2.9     5.6
    3   3   2   1  16.147  32.294  3.2163       176.3     10.3     10.4     5.6
    4   4   0   0  17.296  34.591  3.00858      688.8     40.4     40.5     5.7
    5   4   2   0  19.414  38.828  2.69095     1705.8    100.0    100.0     5.7
    6   3   3   2  20.403  40.806  2.56572      101.4      5.9      5.9     5.7
    7   2   2   4  21.353  42.707  2.45649      765.1     44.9     44.7     5.7
    8   5   1   0  22.271  44.542  2.36012      274.3     16.1     16.0     5.7
    9   5   2   1  24.023  48.046  2.19715      272.9     16.0     15.8     5.7
   10   5   3   0  25.683  51.366  2.06387       52.4      3.1      3.0     5.8
   11   5   3   2  27.269  54.539  1.95222      114.9      6.7      6.6     5.8
   12   6   3   1  30.272  60.544  1.77436       42.6      2.5      2.4     5.8
   13   4   4   4  30.994  61.988  1.737        198.3     11.6     11.3     5.8
   14   7   1   0  31.706  63.412  1.70191       89.8      5.3      5.1     5.9
   15   6   4   0  32.41   64.82   1.66886      476.4     27.9     27.0     5.9
   16   5   5   2  33.105  66.211  1.63766       95.8      5.6      5.4     5.9
   17   6   4   2  33.794  67.587  1.60815      553.2     32.4     31.2     5.9
   18   6   5   1  35.82   71.64   1.52836       65.7      3.9      3.7     5.9
   19   8   0   0  36.485  72.969  1.50429      135.8      8.0      7.6     6.0
   20   7   4   1  37.144  74.289  1.48132      122.4      7.2      6.8     6.0
   21   6   5   3  38.452  76.903  1.43837       22.0      1.3      1.2     6.0
   22   7   4   3  39.745  79.491  1.39896      108.1      6.3      6.0     6.0
   23   7   5   2  41.028  82.056  1.36262       45.0      2.6      2.5     6.1
   24   8   4   0  41.666  83.333  1.34548      106.5      6.2      5.8     6.1
   25   9   1   0  42.303  84.606  1.32897       25.0      1.5      1.4     6.1
   26   8   4   2  42.938  85.876  1.31305      219.3     12.9     11.9     6.1
   27   5   5   6  43.572  87.145  1.29769       35.3      2.1      1.9     6.2
   28   6   6   4  44.206  88.412  1.28286      107.4      6.3      5.8     6.2
   29   9   3   0  44.839  89.678  1.26853       73.6      4.3      4.0     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)