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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WOODHOUSEITE

1

CaAl(3)[PO(4)][SO(4)](OH)(6)


Hexagonal  R 3(-)m  Z = 3

R =0.057          NR =249

22 .2 .1990

Ref.Str.:

         Kato T. (1977)

         * Neues Jb. Miner., Mh., H.2, 54-58

                   Initial data from BDM-file 

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

             a =   6.993    alpha =   90.0 
             b =   6.993    beta  =   90.0 
             c =  16.386    gamma =  120.0 

    Unit cell volume (cub. angs.) =   693.95

    Molar volume ( cub.cm/mol.) =   139.33

  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    Ca    = 1.00
   2 0.0     0.0     0.3104   0.0    P     = 0.5 , S     = 0.5 
   3 0.1667  0.8333  0.8333   0.0    Al    = 1.00
   4 0.0     0.0     0.402    0.0    O     = 1.00
   5 0.2145  0.7855  0.9455   0.0    O     = 1.00
   6 0.1232  0.8768  0.135    0.0    OH    = 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        0.3104
     3       3     0.1667     0.8333     0.8333
     4       4     0.0        0.0        0.402 
     5       5     0.2145     0.7855     0.9455
     6       6     0.1232     0.8768     0.135 
     7       3     0.1667     0.3333     0.8333
     8       3     0.6667     0.8333     0.8333
     9       5     0.2145     0.429      0.9455
    10       5     0.571      0.7855     0.9455
    11       6     0.1232     0.2464     0.135 
    12       6     0.7536     0.8768     0.135 
    13       1     0.6667     0.3333     0.3333
    14       1     0.3333     0.6667     0.6667
    15       2     0.6667     0.3333     0.6437
    16       2     0.3333     0.6667     0.9771
    17       3     0.8333     0.6667     0.1667
    18       3     0.0        0.5        0.5   
    19       4     0.6667     0.3333     0.7353
    20       4     0.3333     0.6667     0.0687
    21       5     0.8812     0.7623     0.2788
    22       5     0.9043     0.4522     0.6122
    23       6     0.7899     0.5797     0.4683
    24       6     0.0869     0.5435     0.8017
    25       3     0.3333     0.1667     0.1667
    26       3     0.5        0.5        0.5   
    27       3     0.8333     0.1667     0.1667
    28       3     0.5        0.0        0.5   
    29       5     0.2377     0.1188     0.2788
    30       5     0.5478     0.4522     0.6122
    31       5     0.8812     0.1188     0.2788
    32       5     0.5478     0.0956     0.6122
    33       6     0.4203     0.2101     0.4683
    34       6     0.4565     0.5435     0.8017
    35       6     0.7899     0.2101     0.4683
    36       6     0.4565     0.913      0.8017
    37       2     0.0        0.0        0.6896
    38       4     0.0        0.0        0.598 
    39       5     0.7855     0.2145     0.0545
    40       6     0.8768     0.1232     0.865 
    41       5     0.7855     0.571      0.0545
    42       5     0.429      0.2145     0.0545
    43       6     0.8768     0.7536     0.865 
    44       6     0.2464     0.1232     0.865 
    45       2     0.3333     0.6667     0.3563
    46       2     0.6667     0.3333     0.0229
    47       4     0.3333     0.6667     0.2647
    48       4     0.6667     0.3333     0.9313
    49       5     0.1188     0.2377     0.7212
    50       5     0.0957     0.5478     0.3878
    51       6     0.2101     0.4203     0.5317
    52       6     0.9131     0.4565     0.1983
    53       5     0.7623     0.8812     0.7212
    54       5     0.4522     0.5478     0.3878
    55       5     0.1188     0.8812     0.7212
    56       5     0.4522     0.9044     0.3878
    57       6     0.5797     0.7899     0.5317
    58       6     0.5435     0.4565     0.1983
    59       6     0.2101     0.7899     0.5317
    60       6     0.5435     0.087      0.1983


X-ray density (g/cm cub.)   =      2.97

MU (1/cm) =     130.78     Mass attenuation coefficient (cm**2/g) =     44.009

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

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

    1    Ca                  2.928       12
                                                 2.7473       5
                                                 2.6684       6
                                                 2.7472       5
                                                 2.7472       5
                                                 2.6683       6
                                                 2.6683       6
                                                 2.7473       5
                                                 2.6684       6
                                                 2.7472       5
                                                 2.7472       5
                                                 2.6683       6
                                                 2.6683       6
    2   P    ,S              2.28         4
                                                 1.501        4
                                                 1.5295       5
                                                 1.5295       5
                                                 1.5296       5
    3    Al                  2.364        6
                                                 1.9272       5
                                                 1.8865       6
                                                 1.8864       6
                                                 1.8865       6
                                                 1.8865       6
                                                 1.927        5
    4    O                   3.312        7
                                                 2.4789       5
                                                 2.7676       6
                                                 2.4789       5
                                                 2.479        5
                                                 2.7676       6
                                                 2.7676       6
                                                 3.2117       4
    5    O                   3.312       10
                                                 3.2962       6
                                                 2.4931       5
                                                 2.4931       5
                                                 2.4788       4
                                                 2.776        6
                                                 2.7759       6
                                                 3.1528       5
                                                 3.1528       5
                                                 2.6153       6
                                                 2.6153       6
    6    OH                  3.36        11
                                                 3.2962       5
                                                 2.5845       6
                                                 2.5845       6
                                                 2.7676       4
                                                 2.7758       5
                                                 2.7758       5
                                                 2.6153       5
                                                 2.6153       5
                                                 3.3155       4
                                                 2.7486       6
                                                 2.7487       6

  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  7.793  15.587   0.088  105.82    6       54.4      389.5
    2   0   0   3  8.107  16.214   0.092   97.62    2        2.6        0.3
    3   1   0  -2  9.1    18.201   0.103   77.02    6       75.3      544.7
    4   1   1   0 12.727  25.453   0.143   38.35    6      109.2      569.9
    5   1   0   4 13.121  26.242   0.147   35.95    6        5.6        1.4
    6   2   0  -1 14.992  29.984   0.168   27.08    6      130.2      571.7
    7   1   1   3 15.163  30.327   0.17    26.42   12      157.5     1633.5
    8   1   0  -5 15.501  31.001   0.173   25.2     6       44.5       62.1
    9   2   0   2 15.736  31.471   0.176   24.4     6       33.6       34.3
   10   0   0   6 16.383  32.765   0.183   22.37    2      136.1      172.2
   11   2   0  -4 18.441  36.883   0.205   17.27    6       57.6       71.4
   12   2   1   1 19.864  39.727   0.221   14.66   12       14.5        7.6
   13   2   0   5 20.264  40.528   0.225   14.02    6       58.0       58.8
   14   2   1  -2 20.451  40.901   0.227   13.74   12       75.2      193.4
   15   1   0   7 20.658  41.315   0.229   13.43    6      199.2      663.9
   16   1   1   6 20.971  41.941   0.232   12.99   12       27.9       25.2
   17   3   0   0 22.431  44.862   0.248   11.16    6       18.2        4.6
   18   2   1   4 22.674  45.348   0.25    10.9    12       36.9       37.1
   19   1   0  -8 23.39   46.781   0.258   10.15    6        2.1        0.1
   20   3   0  -3 24.004  48.008   0.264    9.58    6      236.0      664.4
   21   3   0   3 24.004  48.008   0.264    9.58    6       37.7       16.9
   22   2   1  -5 24.234  48.469   0.266    9.37   12       15.0        5.2
   23   2   0  -7 24.577  49.155   0.27     9.08    6       49.3       27.5
   24   0   0   9 25.029  50.058   0.275    8.71    2      104.8       39.7
   25   2   2   0 26.142  52.284   0.286    7.89    6      230.1      520.3
   26   2   0   8 27.002  54.004   0.295    7.33    6       59.1       31.9
   27   3   1  -1 27.451  54.903   0.299    7.06   12        8.3        1.2
   28   2   2   3 27.556  55.113   0.3      6.99   12        9.3        1.5
   29   3   1   2 27.913  55.826   0.304    6.79   12       51.4       44.6
   30   2   1   7 28.077  56.154   0.306    6.7    12       47.6       37.8
   31   3   0  -6 28.327  56.653   0.308    6.57    6       29.2        7.0
   32   3   0   6 28.327  56.653   0.308    6.57    6       31.0        7.9
   33   1   1   9 28.489  56.979   0.31     6.49   12       60.3       58.7
   34   1   0  10 29.143  58.286   0.316    6.16    6       50.1       19.3
   35   3   1  -4 29.712  59.424   0.322    5.9    12       33.3       16.3
   36   2   1  -8 30.308  60.616   0.328    5.64   12       76.1       81.3
   37   4   0   1 30.726  61.451   0.332    5.47    6       73.5       36.8
   38   3   1   5 31.019  62.037   0.334    5.36   12       74.9       74.9
   39   4   0  -2 31.156  62.313   0.336    5.31    6      105.4       73.5
   40   2   2   6 31.543  63.087   0.34     5.17   12      118.9      181.9
   41   1   0 -11 32.175  64.35    0.346    4.95    6       10.4        0.7
   42   2   0 -10 32.31   64.62    0.347    4.9     6      243.3      361.5
   43   4   0   4 32.847  65.694   0.352    4.73    6      100.5       59.5
   44   3   2   1 33.807  67.614   0.361    4.45   12       44.9       22.4
   45   4   0  -5 34.086  68.171   0.364    4.38    6       46.9       12.0
   46   3   2  -2 34.217  68.434   0.365    4.34   12       65.7       46.7
   47   0   0  12 34.34   68.68    0.366    4.31    2       20.6        0.8
   48   3   1  -7 34.363  68.726   0.366    4.3    12       79.3       67.4
   49   3   0  -9 34.731  69.463   0.37     4.21    6      126.7       84.1
   50   3   0   9 34.731  69.463   0.37     4.21    6       24.5        3.2
   51   2   0  11 35.189  70.378   0.374    4.1     6       79.0       31.8
   52   2   1  10 35.318  70.637   0.375    4.07   12       26.4        7.1
   53   4   1   0 35.652  71.304   0.378    3.99   12       80.2       64.0
   54   3   2   4 35.833  71.667   0.38     3.96   12       14.0        1.9
   55   3   1   8 36.375  72.75    0.385    3.84   12       22.3        4.7
   56   4   1  -3 36.847  73.694   0.389    3.75   12       82.2       63.1
   57   4   1   3 36.847  73.694   0.389    3.75   12      121.1      137.0
   58   3   2  -5 37.026  74.052   0.391    3.72   12       29.7        8.2
   59   1   1  12 37.271  74.543   0.393    3.67   12       17.6        2.8
   60   4   0   7 37.294  74.588   0.393    3.67    6       41.2        7.8
   61   2   2   9 37.65   75.3     0.397    3.6    12       39.9       14.3
   62   2   1 -11 38.094  76.187   0.4      3.53   12       13.8        1.7
   63   1   0  13 38.624  77.248   0.405    3.45    6       83.8       30.1
   64   4   0  -8 39.247  78.494   0.411    3.35    6       20.7        1.8
   65   5   0  -1 39.62   79.239   0.414    3.3     6       10.6        0.5
   66   5   0   2 40.006  80.011   0.417    3.25    6       57.5       13.4
   67   3   2   7 40.144  80.288   0.418    3.24   12      153.0      188.9
   68   4   1  -6 40.355  80.709   0.42     3.21   12       29.5        7.0
   69   4   1   6 40.355  80.709   0.42     3.21   12       19.3        3.0
   70   3   1 -10 41.05   82.101   0.426    3.13   12       99.5       77.2
   71   3   3   0 41.369  82.737   0.429    3.1     6      163.4      103.1
   72   2   0 -13 41.448  82.896   0.43     3.09    6       15.2        0.9
   73   5   0  -4 41.542  83.084   0.43     3.08    6       37.0        5.3
   74   3   2  -8 42.061  84.122   0.435    3.03   12        3.5        0.1
   75   1   0 -14 42.09   84.18    0.435    3.03    6       10.0        0.4
   76   4   2  -1 42.428  84.857   0.438    3.0    12       50.5       19.1
   77   3   3   3 42.515  85.029   0.439    2.99   12       83.6       52.1
   78   5   0   5 42.687  85.375   0.44     2.98    6        7.2        0.2
   79   4   2   2 42.81   85.619   0.441    2.97   12       37.9       10.6
   80   3   0 -12 42.924  85.849   0.442    2.96    6       22.4        1.9
   81   3   0  12 42.924  85.849   0.442    2.96    6      101.5       38.0
   82   3   1  11 43.721  87.443   0.449    2.9    12        1.8        0.0
   83   4   0  10 43.843  87.687   0.45     2.89    6      131.7       62.6
   84   2   1  13 44.238  88.475   0.453    2.87   12      112.3       90.2
   85   4   2  -4 44.331  88.662   0.454    2.86   12       77.5       42.9
   86   0   0  15 44.84   89.68    0.458    2.84    2       26.9        0.9
   87   2   0  14 44.876  89.751   0.458    2.83    6       29.1        3.0


  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   7.793  15.587  5.68056      389.5     23.8     24.1     5.6
    2   1   0   2   9.1    18.201  4.87006      544.7     33.3     33.6     5.6
    3   1   1   0  12.727  25.453  3.4965       569.9     34.9     35.0     5.6
    4   2   0   1  14.992  29.984  2.97764      571.7     35.0     35.0     5.6
    5   1   1   3  15.163  30.327  2.9448      1633.5    100.0    100.0     5.6
    6   1   0   5  15.501  31.001  2.88225       62.1      3.8      3.8     5.6
    7   2   0   2  15.736  31.471  2.84028       34.3      2.1      2.1     5.6
    8   0   0   6  16.383  32.765  2.731        172.2     10.5     10.5     5.6
    9   2   0   4  18.441  36.883  2.43503       71.4      4.4      4.3     5.7
   10   2   0   5  20.264  40.528  2.22403       58.8      3.6      3.6     5.7
   11   2   1   2  20.451  40.901  2.20457      193.4     11.8     11.7     5.7
   12   1   0   7  20.658  41.315  2.18343      663.9     40.6     40.2     5.7
   13   1   1   6  20.971  41.941  2.15229       25.2      1.5      1.5     5.7
   14   2   1   4  22.674  45.348  1.99821       37.1      2.3      2.2     5.7
   15   3   0   3  24.004  48.008  1.89352      681.3     41.7     41.0     5.7
   16   2   0   7  24.577  49.155  1.85199       27.5      1.7      1.6     5.7
   17   0   0   9  25.029  50.058  1.82067       39.7      2.4      2.4     5.7
   18   2   2   0  26.142  52.284  1.74825      520.3     31.9     31.1     5.8
   19   2   0   8  27.002  54.004  1.69657       31.9      1.9      1.9     5.8
   20   3   1   2  27.913  55.826  1.64544       44.6      2.7      2.7     5.8
   21   2   1   7  28.077  56.154  1.63659       37.8      2.3      2.2     5.8
   22   1   1   9  28.489  56.979  1.61486       58.7      3.6      3.5     5.8
   23   1   0  10  29.143  58.286  1.58173       19.3      1.2      1.1     5.8
   24   2   1   8  30.308  60.616  1.52637       81.3      5.0      4.8     5.8
   25   4   0   1  30.726  61.451  1.50761       36.8      2.3      2.2     5.8
   26   3   1   5  31.019  62.037  1.49477       74.9      4.6      4.4     5.8
   27   4   0   2  31.156  62.313  1.48882       73.5      4.5      4.3     5.8
   28   2   2   6  31.543  63.087  1.4724       181.9     11.1     10.7     5.9
   29   2   0  10  32.31   64.62   1.44113      361.5     22.1     21.3     5.9
   30   4   0   4  32.847  65.694  1.42014       59.5      3.6      3.5     5.9
   31   3   2   1  33.807  67.614  1.3844        22.4      1.4      1.3     5.9
   32   3   2   2  34.217  68.434  1.36981       46.7      2.9      2.7     5.9
   33   3   1   7  34.363  68.726  1.36469       67.4      4.1      3.9     5.9
   34   3   0   9  34.731  69.463  1.35201       87.3      5.3      5.1     5.9
   35   2   0  11  35.189  70.378  1.33665       31.8      1.9      1.9     5.9
   36   4   1   0  35.652  71.304  1.32155       64.0      3.9      3.7     5.9
   37   4   1   3  36.847  73.694  1.28449      200.1     12.2     11.6     6.0
   38   1   0  13  38.624  77.248  1.23402       30.1      1.8      1.7     6.0
   39   3   2   7  40.144  80.288  1.19477      188.9     11.6     10.8     6.0
   40   3   1  10  41.05   82.101  1.17291       77.2      4.7      4.4     6.1
   41   3   3   0  41.369  82.737  1.1655       103.1      6.3      5.8     6.1
   42   4   2   1  42.428  84.857  1.14172       19.1      1.2      1.1     6.1
   43   3   3   3  42.515  85.029  1.13984       52.1      3.2      2.9     6.1
   44   3   0  12  42.924  85.849  1.13105       39.8      2.4      2.2     6.1
   45   4   0  10  43.843  87.687  1.11201       62.6      3.8      3.5     6.2
   46   2   1  13  44.238  88.475  1.10413       90.2      5.5      5.0     6.2
   47   4   2   4  44.331  88.662  1.10229       42.9      2.6      2.4     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)