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       ***
                  ***********************
CHLORALUMINITE

1, t-chloraluminite, f-chloraluminite

AlCl(3).6H(2)O


Hexagonal  R 3(-)c  Z = 6

R3(-)c

23 .4 .1993

Ref.Str.:

         Wyckoff R.W.G. (1965)

         * Crystal Structures, 3

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =  11.76     alpha =   90.0 
             b =  11.76     beta  =   90.0 
             c =  11.824    gamma =  120.0 

    Unit cell volume (cub. angs.) =  1416.15

    Molar volume ( cub.cm/mol.) =   142.17

  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    Al    = 1.00
   2 0.26    0.0     0.25     0.0    Cl    = 1.00
   3 0.12    0.14    0.1      0.0    H(2)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     0.26       0.0        0.25  
     3       3     0.12       0.14       0.1   
     4       2     0.0        0.26       0.25  
     5       2     0.74       0.74       0.25  
     6       3     0.86       0.98       0.1   
     7       3     0.02       0.88       0.1   
     8       1     0.6667     0.3333     0.3333
     9       1     0.3333     0.6667     0.6667
    10       2     0.6667     0.5933     0.5833
    11       2     0.0733     0.4067     0.9167
    12       3     0.5267     0.3133     0.4333
    13       3     0.3533     0.5467     0.7667
    14       2     0.4067     0.0733     0.5833
    15       2     0.5933     0.6667     0.9167
    16       2     0.9267     0.3333     0.5833
    17       2     0.3333     0.9266     0.9167
    18       3     0.6867     0.2133     0.4333
    19       3     0.4533     0.8067     0.7667
    20       3     0.7867     0.4733     0.4333
    21       3     0.1933     0.6467     0.7667
    22       1     0.0        0.0        0.5   
    23       2     0.26       0.26       0.75  
    24       3     0.12       0.98       0.6   
    25       2     0.0        0.74       0.75  
    26       2     0.74       0.0        0.75  
    27       3     0.86       0.88       0.6   
    28       3     0.02       0.14       0.6   
    29       1     0.6667     0.3333     0.8333
    30       1     0.3333     0.6667     0.1667
    31       2     0.6667     0.0733     0.0833
    32       2     0.0733     0.6667     0.4167
    33       3     0.5267     0.2133     0.9333
    34       3     0.3533     0.8067     0.2667
    35       2     0.4067     0.3333     0.0833
    36       2     0.5933     0.9267     0.4167
    37       2     0.9267     0.5933     0.0833
    38       2     0.3333     0.4067     0.4167
    39       3     0.6867     0.4733     0.9333
    40       3     0.4533     0.6467     0.2667
    41       3     0.7867     0.3133     0.9333
    42       3     0.1933     0.5467     0.2667
    43       3     0.88       0.86       0.9   
    44       3     0.14       0.02       0.9   
    45       3     0.98       0.12       0.9   
    46       3     0.4733     0.6867     0.5667
    47       3     0.6467     0.4533     0.2333
    48       3     0.3133     0.7867     0.5667
    49       3     0.5467     0.1933     0.2333
    50       3     0.2133     0.5267     0.5667
    51       3     0.8067     0.3533     0.2333
    52       3     0.88       0.02       0.4   
    53       3     0.14       0.12       0.4   
    54       3     0.98       0.86       0.4   
    55       3     0.4733     0.7867     0.0667
    56       3     0.6467     0.1933     0.7333
    57       3     0.3133     0.5267     0.0667
    58       3     0.5467     0.3533     0.7333
    59       3     0.2133     0.6867     0.0667
    60       3     0.8067     0.4533     0.7333


X-ray density (g/cm cub.)   =      1.7 

MU (1/cm) =      97.257    Mass attenuation coefficient (cm**2/g) =     57.277

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

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

    1    Al                  2.856        6
                                                 1.9434       3
                                                 1.9434       3
                                                 1.9435       3
                                                 1.9434       3
                                                 1.9434       3
                                                 1.9435       3
    2    Cl                  4.344       12
                                                 3.3582       3
                                                 3.0199       3
                                                 4.0688       3
                                                 4.2149       2
                                                 4.215        2
                                                 3.9323       2
                                                 2.9846       3
                                                 3.9324       2
                                                 2.9848       3
                                                 3.0199       3
                                                 3.3583       3
                                                 4.0688       3
    3    H(2)O               3.972       10
                                                 3.3582       2
                                                 3.0199       2
                                                 2.6714       3
                                                 2.6714       3
                                                 2.9847       2
                                                 3.8868       3
                                                 2.8232       3
                                                 2.8234       3
                                                 3.5705       3
                                                 3.9577       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   1   0  7.527  15.055   0.085  113.59    6       78.6      210.1
    2   1   0  -2  8.665  17.329   0.098   85.18    6       54.1       74.7
    3   2   0   2 11.516  23.032   0.13    47.29    6      151.6      325.1
    4   2   1   1 12.148  24.297   0.137   42.28   12      110.7      309.9
    5   3   0   0 13.115  26.229   0.147   35.99    6      131.9      187.3
    6   1   1   3 13.608  27.216   0.153   33.29   12      208.7      867.7
    7   2   1  -2 13.815  27.63    0.155   32.24   12      148.8      427.3
    8   2   2   0 15.189  30.378   0.17    26.33    6      104.1       85.3
    9   1   0   4 15.744  31.488   0.176   24.37    6       13.5        1.3
   10   3   1  -1 16.282  32.565   0.182   22.67   12       71.0       68.4
   11   2   0  -4 17.536  35.072   0.196   19.29    6       53.5       16.5
   12   3   1   2 17.591  35.183   0.196   19.16   12       91.4       95.9
   13   2   2   3 19.078  38.157   0.212   16.03   12       87.7       73.7
   14   2   1   4 19.181  38.362   0.213   15.84   12        8.4        0.7
   15   4   0  -2 19.232  38.464   0.214   15.75    6      116.4       63.8
   16   3   2   1 19.636  39.273   0.218   15.04   12      240.1      518.6
   17   4   1   0 20.279  40.558   0.225   14.0    12       37.7       11.9
   18   3   2  -2 20.762  41.524   0.23    13.28   12      124.7      123.7
   19   3   1  -4 22.159  44.319   0.245   11.47   12      201.0      277.4
   20   2   1  -5 22.475  44.95    0.248   11.11   12      122.1       99.1
   21   0   0   6 23.009  46.018   0.254   10.54    2      284.7       85.2
   22   3   3   0 23.141  46.283   0.255   10.4     6       48.4        7.3
   23   4   1  -3 23.447  46.894   0.258   10.1    12       94.0       53.4
   24   4   1   3 23.447  46.894   0.258   10.1    12       84.0       42.7
   25   4   0   4 23.533  47.067   0.259   10.02    6      257.2      198.2
   26   5   0   2 23.577  47.154   0.26     9.97    6       29.9        2.7
   27   4   2  -1 23.921  47.842   0.263    9.65   12        0.3        0.0
   28   1   1   6 24.346  48.691   0.268    9.27   12       64.8       23.3
   29   3   2   4 24.849  49.698   0.273    8.85   12       28.3        4.3
   30   4   2   2 24.891  49.781   0.273    8.82   12       76.6       31.0
   31   3   1   5 25.139  50.277   0.276    8.62   12        9.3        0.5
   32   5   1   1 25.221  50.443   0.277    8.56   12       95.8       47.0
   33   3   3   3 26.035  52.069   0.285    7.96   12        3.9        0.1
   34   5   1  -2 26.155  52.31    0.286    7.88   12      163.8      126.4
   35   3   0  -6 26.869  53.739   0.293    7.41    6       29.8        2.0
   36   3   0   6 26.869  53.739   0.293    7.41    6        9.4        0.2
   37   6   0   0 26.988  53.975   0.295    7.33    6       51.5        5.8
   38   5   0  -4 27.339  54.678   0.298    7.12    6      112.0       26.7
   39   3   2  -5 27.61   55.22    0.301    6.96   12      130.7       71.2
   40   4   3   1 27.687  55.375   0.302    6.92   12       34.5        4.9
   41   2   2   6 28.071  56.141   0.305    6.71   12      152.1       92.8
   42   5   2   0 28.185  56.371   0.307    6.65   12       10.4        0.4
   43   4   2  -4 28.527  57.054   0.31     6.47   12       32.3        4.0
   44   4   3  -2 28.565  57.129   0.31     6.45   12       51.4       10.2
   45   5   1   4 29.684  59.367   0.321    5.91   12       51.9        9.5
   46   2   1   7 29.867  59.734   0.323    5.83   12       61.2       13.1
   47   6   1  -1 30.014  60.029   0.325    5.77   12      115.0       45.7
   48   5   2  -3 30.741  61.483   0.332    5.47   12      136.4       60.9
   49   5   2   3 30.741  61.483   0.332    5.47   12      108.2       38.3
   50   6   1   2 30.85   61.699   0.333    5.43   12       91.9       27.4
   51   4   2   5 31.065  62.13    0.335    5.34   12       51.0        8.3
   52   4   1  -6 31.494  62.988   0.339    5.18   12       23.5        1.7
   53   4   1   6 31.494  62.988   0.339    5.18   12       67.0       13.9
   54   4   4   0 31.601  63.202   0.34     5.15    6      182.0       51.0
   55   1   0  -8 31.778  63.555   0.342    5.08    6      124.5       23.6
   56   4   3   4 31.92   63.839   0.343    5.03   12      151.9       69.5
   57   3   1  -7 32.096  64.191   0.345    4.97   12       68.7       14.0
   58   5   1  -5 32.166  64.333   0.346    4.95   12      103.9       32.0
   59   5   3  -1 32.237  64.474   0.346    4.93   12       17.8        0.9
   60   2   0   8 32.866  65.731   0.352    4.73    6       12.7        0.2
   61   5   3   2 33.04   66.08    0.354    4.67   12       15.7        0.7
   62   7   0  -2 33.04   66.08    0.354    4.67    6       26.2        1.0
   63   6   2   1 33.317  66.634   0.357    4.59   12       90.8       22.6
   64   3   3   6 33.661  67.323   0.36     4.49   12      111.8       33.6
   65   2   1  -8 33.936  67.871   0.362    4.42   12       15.5        0.6
   66   4   4   3 34.005  68.009   0.363    4.4    12       15.9        0.7
   67   6   1  -4 34.073  68.146   0.364    4.38   12       30.1        2.4
   68   6   2  -2 34.107  68.214   0.364    4.37   12       98.3       25.3
   69   3   2   7 34.243  68.486   0.365    4.33   12      199.9      103.6
   70   4   3  -5 34.312  68.623   0.366    4.32   12        8.9        0.2
   71   7   1   0 34.821  69.642   0.371    4.19   12      190.5       90.9
   72   3   1   8 36.029  72.058   0.382    3.91   12      111.5       29.1
   73   5   3  -4 36.163  72.326   0.383    3.89   12       76.3       13.5
   74   7   0   4 36.163  72.326   0.383    3.89    6       71.6        6.0
   75   6   1   5 36.396  72.791   0.385    3.84   12      112.5       29.1
   76   5   4   1 36.462  72.925   0.386    3.82   12       35.5        2.9
   77   6   0  -6 36.793  73.586   0.389    3.76    6       42.3        2.0
   78   6   0   6 36.793  73.586   0.389    3.76    6       66.6        5.0
   79   6   3   0 36.893  73.785   0.39     3.74   12       18.1        0.7
   80   1   1   9 36.925  73.85    0.39     3.73   12      120.1       32.2
   81   4   0  -8 37.057  74.114   0.391    3.71    6      148.1       24.3
   82   7   1  -3 37.123  74.247   0.392    3.7    12       18.0        0.7
   83   7   1   3 37.123  74.247   0.392    3.7    12       40.5        3.6
   84   6   2   4 37.189  74.379   0.392    3.68   12       34.9        2.7
   85   5   4  -2 37.222  74.445   0.393    3.68   12       16.5        0.6
   86   4   2  -7 37.353  74.707   0.394    3.66   12       27.9        1.7
   87   5   2  -6 37.813  75.626   0.398    3.58   12       76.1       12.4
   88   5   2   6 37.813  75.626   0.398    3.58   12       81.0       14.0
   89   3   2  -8 38.074  76.149   0.4      3.53   12       42.2        3.8
   90   8   0   2 38.238  76.476   0.402    3.51    6       71.1        5.3
   91   5   1   7 38.368  76.736   0.403    3.48   12       85.3       15.2
   92   5   3   5 38.434  76.867   0.403    3.47   12       10.5        0.2
   93   7   2  -1 38.499  76.998   0.404    3.46   12       38.0        3.0
   94   6   3  -3 39.148  78.296   0.41     3.37   12      137.4       38.1
   95   6   3   3 39.148  78.296   0.41     3.37   12      167.3       56.4
   96   7   2   2 39.245  78.491   0.411    3.35   12      134.1       36.1
   97   6   2  -5 39.439  78.879   0.412    3.33   12       99.3       19.7
   98   2   2   9 39.955  79.91    0.417    3.26   12       15.7        0.5
   99   5   0   8 40.084  80.168   0.418    3.24    6       88.3        7.6
  100   5   4   4 40.213  80.426   0.419    3.23   12       70.0        9.5
  101   4   3   7 40.374  80.747   0.42     3.21   12       26.7        1.4
  102   8   1   1 40.503  81.005   0.422    3.19   12       12.5        0.3
  103   4   4   6 40.823  81.646   0.424    3.16   12       87.0       14.3
  104   5   5   0 40.92   81.839   0.425    3.15    6       65.2        4.0
  105   1   0  10 40.983  81.965   0.426    3.14    6       77.3        5.6
  106   4   2   8 41.079  82.158   0.427    3.13   12        1.5        0.0
  107   8   0  -4 41.208  82.415   0.428    3.12    6      113.9       12.1
  108   8   1  -2 41.24   82.48    0.428    3.11   12       36.9        2.5
  109   6   4  -1 41.496  82.991   0.43     3.09   12       76.9       10.9
  110   2   0 -10 41.973  83.947   0.434    3.04    6      116.6       12.4
  111   5   1  -8 42.069  84.139   0.435    3.03   12       43.2        3.4
  112   7   2  -4 42.198  84.395   0.436    3.02   12       58.3        6.1
  113   6   4   2 42.23   84.459   0.436    3.02   12      100.0       18.1
  114   6   1  -7 42.356  84.713   0.437    3.01   12       79.6       11.4
  115   5   4  -5 42.42   84.841   0.438    3.0    12        0.7        0.0
  116   7   3   1 42.484  84.969   0.438    3.0    12       76.6       10.5
  117   9   0   0 42.898  85.796   0.442    2.96    6       76.4        5.2
  118   4   1  -9 42.929  85.858   0.442    2.96   12       47.0        3.9
  119   4   1   9 42.929  85.858   0.442    2.96   12       31.9        1.8
  120   2   1  10 42.961  85.921   0.442    2.96   12       75.8       10.2
  121   5   5   3 43.121  86.241   0.444    2.94   12       62.7        6.9
  122   7   3  -2 43.216  86.432   0.444    2.94   12       10.0        0.2
  123   7   1  -6 43.787  87.575   0.449    2.9    12       69.3        8.3
  124   7   1   6 43.787  87.575   0.449    2.9    12       79.0       10.8
  125   8   2   0 43.883  87.766   0.45     2.89   12        6.3        0.1
  126   4   3  -8 44.041  88.082   0.451    2.88   12      108.7       20.4
  127   8   1   4 44.168  88.337   0.452    2.87   12       15.2        0.4
  128   5   3  -7 44.327  88.653   0.454    2.86   12        1.7        0.0
  129   7   2   5 44.39   88.781   0.454    2.86   12       44.4        3.4
  130   3   3   9 44.897  89.795   0.458    2.83   12       38.8        2.5
  131   3   1 -10 44.929  89.858   0.458    2.83   12       49.1        4.1


  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   7.527  15.055  5.88         210.1     24.2     24.4     5.6
    2   1   0   2   8.665  17.329  5.11297       74.7      8.6      8.7     5.6
    3   2   0   2  11.516  23.032  3.8583       325.1     37.5     37.6     5.6
    4   2   1   1  12.148  24.297  3.66028      309.9     35.7     35.8     5.6
    5   3   0   0  13.115  26.229  3.39482      187.3     21.6     21.6     5.6
    6   1   1   3  13.608  27.216  3.2739       867.7    100.0    100.0     5.6
    7   2   1   2  13.815  27.63   3.22584      427.3     49.2     49.2     5.6
    8   2   2   0  15.189  30.378  2.94          85.3      9.8      9.8     5.6
    9   3   1   1  16.282  32.565  2.74735       68.4      7.9      7.8     5.6
   10   2   0   4  17.536  35.072  2.55649       16.5      1.9      1.9     5.7
   11   3   1   2  17.591  35.183  2.5487        95.9     11.0     11.0     5.7
   12   2   2   3  19.078  38.157  2.35658       73.7      8.5      8.4     5.7
   13   4   0   2  19.232  38.464  2.33847       63.8      7.4      7.3     5.7
   14   3   2   1  19.636  39.273  2.29215      518.6     59.8     59.1     5.7
   15   4   1   0  20.279  40.558  2.22243       11.9      1.4      1.4     5.7
   16   3   2   2  20.762  41.524  2.17293      123.7     14.3     14.1     5.7
   17   3   1   4  22.159  44.319  2.04219      277.4     32.0     31.5     5.7
   18   2   1   5  22.475  44.95   2.01494       99.1     11.4     11.2     5.7
   19   0   0   6  23.009  46.018  1.97067       85.2      9.8      9.6     5.7
   20   4   1   3  23.447  46.894  1.93588       96.1     11.1     10.9     5.7
   21   4   0   4  23.533  47.067  1.92915      198.2     22.8     22.4     5.7
   22   1   1   6  24.346  48.691  1.86852       23.3      2.7      2.6     5.7
   23   4   2   2  24.891  49.781  1.83014       31.0      3.6      3.5     5.7
   24   5   1   1  25.221  50.443  1.80768       47.0      5.4      5.3     5.8
   25   5   1   2  26.155  52.31   1.74745      126.4     14.6     14.2     5.8
   26   5   0   4  27.339  54.678  1.67725       26.7      3.1      3.0     5.8
   27   3   2   5  27.61   55.22   1.66206       71.2      8.2      8.0     5.8
   28   2   2   6  28.071  56.141  1.63695       92.8     10.7     10.4     5.8
   29   4   3   2  28.565  57.129  1.61096       10.2      1.2      1.1     5.8
   30   5   1   4  29.684  59.367  1.55546        9.5      1.1      1.1     5.8
   31   2   1   7  29.867  59.734  1.54678       13.1      1.5      1.5     5.8
   32   6   1   1  30.014  60.029  1.53989       45.7      5.3      5.1     5.8
   33   5   2   3  30.741  61.483  1.50691       99.2     11.4     11.0     5.8
   34   6   1   2  30.85   61.699  1.50215       27.4      3.2      3.0     5.8
   35   4   1   6  31.494  62.988  1.47448       15.7      1.8      1.7     5.9
   36   4   4   0  31.601  63.202  1.47          51.0      5.9      5.6     5.9
   37   1   0   8  31.778  63.555  1.46268       23.6      2.7      2.6     5.9
   38   4   3   4  31.92   63.839  1.45685       69.5      8.0      7.7     5.9
   39   3   1   7  32.096  64.191  1.44971       14.0      1.6      1.5     5.9
   40   5   1   5  32.166  64.333  1.44686       32.0      3.7      3.5     5.9
   41   6   2   1  33.317  66.634  1.40236       22.6      2.6      2.5     5.9
   42   3   3   6  33.661  67.323  1.38969       33.6      3.9      3.7     5.9
   43   6   2   2  34.107  68.214  1.37368       25.3      2.9      2.8     5.9
   44   3   2   7  34.243  68.486  1.36888      103.6     11.9     11.4     5.9
   45   7   1   0  34.821  69.642  1.34896       90.9     10.5     10.0     5.9
   46   3   1   8  36.029  72.058  1.30956       29.1      3.4      3.2     5.9
   47   5   3   4  36.163  72.326  1.30537       19.5      2.2      2.1     5.9
   48   6   1   5  36.396  72.791  1.29817       29.1      3.4      3.2     6.0
   49   1   1   9  36.925  73.85   1.28216       32.2      3.7      3.5     6.0
   50   4   0   8  37.057  74.114  1.27824       24.3      2.8      2.6     6.0
   51   5   2   6  37.813  75.626  1.2564        26.4      3.0      2.9     6.0
   52   5   1   7  38.368  76.736  1.24096       15.2      1.7      1.6     6.0
   53   6   3   3  39.148  78.296  1.22009       94.5     10.9     10.2     6.0
   54   7   2   2  39.245  78.491  1.21756       36.1      4.2      3.9     6.0
   55   6   2   5  39.439  78.879  1.21254       19.7      2.3      2.1     6.0
   56   5   4   4  40.213  80.426  1.19306        9.5      1.1      1.0     6.0
   57   4   4   6  40.823  81.646  1.17829       14.3      1.6      1.5     6.1
   58   8   0   4  41.208  82.415  1.16923       12.1      1.4      1.3     6.1
   59   6   4   1  41.496  82.991  1.16258       10.9      1.3      1.2     6.1
   60   2   0  10  41.973  83.947  1.15176       12.4      1.4      1.3     6.1
   61   6   4   2  42.23   84.459  1.14608       18.1      2.1      1.9     6.1
   62   6   1   7  42.356  84.713  1.14329       11.4      1.3      1.2     6.1
   63   7   3   1  42.484  84.969  1.1405        10.5      1.2      1.1     6.1
   64   2   1  10  42.961  85.921  1.13028       10.2      1.2      1.1     6.1
   65   7   1   6  43.787  87.575  1.11315       19.1      2.2      2.0     6.2
   66   4   3   8  44.041  88.082  1.10804       20.4      2.3      2.1     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)