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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ANDRADITE

7, t-garnet, OH, f-hydrogarnet, DN

Ca(3)(Fe,Mn,Al)(3)[SiO(4)](1.65)(OH)(1.35)


Cubic  I a3d  Z = 8

R =0.0238

10 .6 .1996

Ref.Str.:

         Armbruster T. (1995)

         * Eur. J. Mineral., 7, 1221-1225

Reserv:

         In original - hydroandradite[1].

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

                   Initial data from BDM-file 

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

             a =  12.34     alpha =   90.0 
             b =  12.34     beta  =   90.0 
             c =  12.34     gamma =   90.0 

    Unit cell volume (cub. angs.) =  1879.08

    Molar volume ( cub.cm/mol.) =   141.48

  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    Fe    = 0.77, Mn    = 0.1 , Al    = 0.13
   2 0.125   0.0     0.25     0.0    Ca    = 1.00
   3 0.375   0.0     0.25     0.0    Si    = 0.55, Si    = 0.0 
   4 0.4642  0.9482  0.1512   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        0.0   
     2       2     0.125      0.0        0.25  
     3       3     0.375      0.0        0.25  
     4       4     0.4642     0.9482     0.1512
     5       2     0.875      0.0        0.75  
     6       3     0.625      0.0        0.75  
     7       4     0.5358     0.0518     0.8488
     8       1     0.75       0.25       0.75  
     9       1     0.5        0.0        0.5   
    10       1     0.75       0.75       0.25  
    11       2     0.75       0.375      0.0   
    12       2     0.375      0.0        0.75  
    13       2     0.75       0.625      0.5   
    14       3     0.75       0.625      0.0   
    15       3     0.125      0.0        0.75  
    16       3     0.75       0.375      0.5   
    17       4     0.8018     0.7142     0.9012
    18       4     0.0358     0.0518     0.6512
    19       4     0.6982     0.2858     0.4012
    20       2     0.75       0.125      0.5   
    21       2     0.625      0.0        0.25  
    22       2     0.75       0.875      0.0   
    23       3     0.75       0.875      0.5   
    24       3     0.875      0.0        0.25  
    25       3     0.75       0.125      0.0   
    26       4     0.6982     0.7858     0.5988
    27       4     0.9642     0.9482     0.3488
    28       4     0.8018     0.2142     0.0988
    29       1     0.0        0.0        0.5   
    30       4     0.5358     0.9482     0.6512
    31       4     0.4642     0.0518     0.3488
    32       1     0.25       0.25       0.25  
    33       1     0.5        0.0        0.0   
    34       1     0.25       0.75       0.75  
    35       2     0.25       0.375      0.5   
    36       2     0.25       0.625      0.0   
    37       3     0.25       0.625      0.5   
    38       3     0.25       0.375      0.0   
    39       4     0.1982     0.7142     0.4012
    40       4     0.9642     0.0518     0.1512
    41       4     0.3018     0.2858     0.9012
    42       2     0.25       0.125      0.0   
    43       2     0.25       0.875      0.5   
    44       3     0.25       0.875      0.0   
    45       3     0.25       0.125      0.5   
    46       4     0.3018     0.7858     0.0988
    47       4     0.0358     0.9482     0.8488
    48       4     0.1982     0.2142     0.5988
    49       1     0.5        0.5        0.5   
    50       2     0.375      0.5        0.25  
    51       3     0.125      0.5        0.25  
    52       4     0.0358     0.5518     0.3488
    53       2     0.625      0.5        0.75  
    54       3     0.875      0.5        0.75  
    55       4     0.9642     0.4482     0.6512
    56       1     0.0        0.5        0.0   
    57       2     0.125      0.5        0.75  
    58       3     0.375      0.5        0.75  
    59       4     0.4642     0.4482     0.8488
    60       2     0.875      0.5        0.25  
    61       3     0.625      0.5        0.25  
    62       4     0.5358     0.5518     0.1512
    63       1     0.5        0.5        0.0   
    64       4     0.9642     0.5518     0.8488
    65       4     0.0358     0.4482     0.1512
    66       1     0.0        0.5        0.5   
    67       4     0.5358     0.4482     0.3488
    68       4     0.4642     0.5518     0.6512
    69       2     0.0        0.25       0.125 
    70       3     0.0        0.25       0.375 
    71       4     0.9482     0.1512     0.4642
    72       4     0.1512     0.4642     0.9482
    73       2     0.0        0.75       0.875 
    74       3     0.0        0.75       0.625 
    75       4     0.0518     0.8488     0.5358
    76       4     0.8488     0.5358     0.0518
    77       2     0.0        0.75       0.375 
    78       2     0.5        0.75       0.625 
    79       3     0.0        0.75       0.125 
    80       3     0.5        0.75       0.375 
    81       4     0.7142     0.9012     0.8018
    82       4     0.9012     0.8018     0.7142
    83       4     0.0518     0.6512     0.0358
    84       4     0.6512     0.0358     0.0518
    85       4     0.2858     0.4012     0.6982
    86       4     0.4012     0.6982     0.2858
    87       2     0.5        0.75       0.125 
    88       2     0.0        0.25       0.625 
    89       3     0.5        0.75       0.875 
    90       3     0.0        0.25       0.875 
    91       4     0.7858     0.5988     0.6982
    92       4     0.5988     0.6982     0.7858
    93       4     0.9482     0.3488     0.9642
    94       4     0.3488     0.9642     0.9482
    95       4     0.2142     0.0988     0.8018
    96       4     0.0988     0.8018     0.2142
    97       4     0.9482     0.6512     0.5358
    98       4     0.6512     0.5358     0.9482
    99       4     0.0518     0.3488     0.4642
   100       4     0.3488     0.4642     0.0518
   101       2     0.5        0.25       0.375 
   102       3     0.5        0.25       0.625 
   103       4     0.7142     0.4012     0.1982
   104       4     0.4012     0.1982     0.7142
   105       4     0.0518     0.1512     0.9642
   106       4     0.1512     0.9642     0.0518
   107       4     0.2858     0.9012     0.3018
   108       4     0.9012     0.3018     0.2858
   109       2     0.5        0.25       0.875 
   110       3     0.5        0.25       0.125 
   111       4     0.7858     0.0988     0.3018
   112       4     0.0988     0.3018     0.7858
   113       4     0.9482     0.8488     0.0358
   114       4     0.8488     0.0358     0.9482
   115       4     0.2142     0.5988     0.1982
   116       4     0.5988     0.1982     0.2142
   117       4     0.5518     0.3488     0.0358
   118       4     0.3488     0.0358     0.5518
   119       4     0.4482     0.6512     0.9642
   120       4     0.6512     0.9642     0.4482
   121       4     0.4482     0.8488     0.4642
   122       4     0.8488     0.4642     0.4482
   123       4     0.5518     0.1512     0.5358
   124       4     0.1512     0.5358     0.5518
   125       4     0.5518     0.8488     0.9642
   126       4     0.8488     0.9642     0.5518
   127       4     0.4482     0.1512     0.0358
   128       4     0.1512     0.0358     0.4482
   129       4     0.4482     0.3488     0.5358
   130       4     0.3488     0.5358     0.4482
   131       4     0.5518     0.6512     0.4642
   132       4     0.6512     0.4642     0.5518
   133       1     0.25       0.25       0.75  
   134       1     0.25       0.75       0.25  
   135       4     0.1982     0.7858     0.9012
   136       4     0.3018     0.2142     0.4012
   137       4     0.3018     0.7142     0.5988
   138       4     0.1982     0.2858     0.0988
   139       1     0.75       0.25       0.25  
   140       1     0.75       0.75       0.75  
   141       4     0.8018     0.7858     0.4012
   142       4     0.6982     0.2142     0.9012
   143       4     0.6982     0.7142     0.0988
   144       4     0.8018     0.2858     0.5988
   145       4     0.2858     0.5988     0.8018
   146       4     0.0988     0.6982     0.7142
   147       4     0.7142     0.0988     0.6982
   148       4     0.5988     0.8018     0.2858
   149       4     0.2142     0.9012     0.6982
   150       4     0.4012     0.8018     0.7858
   151       4     0.7858     0.4012     0.8018
   152       4     0.9012     0.6982     0.2142
   153       4     0.2858     0.0988     0.1982
   154       4     0.5988     0.3018     0.7142
   155       4     0.7142     0.5988     0.3018
   156       4     0.0988     0.1982     0.2858
   157       4     0.2142     0.4012     0.3018
   158       4     0.9012     0.1982     0.7858
   159       4     0.7858     0.9012     0.1982
   160       4     0.4012     0.3018     0.2142


X-ray density (g/cm cub.)   =      3.27

MU (1/cm) =     384.862    Mass attenuation coefficient (cm**2/g) =    117.725

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

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

    1   Fe   ,Mn   ,Al       2.724        6
                                                 2.0211       4
                                                 2.0211       4
                                                 2.0211       4
                                                 2.0211       4
                                                 2.0211       4
                                                 2.0211       4
    2    Ca                  2.88         8
                                                 2.415        4
                                                 2.415        4
                                                 2.5063       4
                                                 2.5063       4
                                                 2.415        4
                                                 2.5063       4
                                                 2.415        4
                                                 2.5063       4
    3   Si   ,Si             2.1          4
                                                 1.7626       4
                                                 1.7626       4
                                                 1.7626       4
                                                 1.7626       4
    4    O                   3.264        9
                                                 2.7532       4
                                                 2.9069       4
                                                 2.8281       4
                                                 2.8883       4
                                                 2.9388       4
                                                 2.8281       4
                                                 2.8883       4
                                                 2.9633       4
                                                 2.9388       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   1   2  8.795  17.59    0.099   82.61   24       59.5      198.7
    2   2   2   0 10.169  20.338   0.115   61.25   12      176.7      649.9
    3   3   2   1 13.507  27.013   0.152   33.82   48       53.3      130.6
    4   4   0   0 14.459  28.918   0.162   29.26    6      495.2     1219.1
    5   4   2   0 16.21   32.42    0.181   22.89   24      306.5     1461.1
    6   3   3   2 17.025  34.049   0.19    20.58   24       94.0      123.5
    7   2   2   4 17.806  35.613   0.198   18.65   24      298.5     1129.7
    8   4   3   1 18.559  37.119   0.207   17.03   48      121.1      339.7
    9   5   2   1 19.992  39.985   0.222   14.45   48      169.2      562.5
   10   4   4   0 20.678  41.355   0.229   13.4    12       26.2        3.1
   11   1   1   6 22.631  45.262   0.25    10.94   24      229.1      390.4
   12   5   3   2 22.631  45.262   0.25    10.94   48      158.0      371.3
   13   6   2   0 23.253  46.505   0.256   10.29   24      209.0      305.6
   14   5   4   1 23.862  47.724   0.263    9.71   48       22.7        6.8
   15   6   3   1 25.047  50.094   0.275    8.69   48       15.4        2.8
   16   4   4   4 25.624  51.249   0.281    8.25    8      228.7       97.8
   17   5   4   3 26.192  52.385   0.287    7.85   48       39.1       16.3
   18   6   4   0 26.752  53.504   0.292    7.48   24      343.9      601.4
   19   3   3   6 27.303  54.607   0.298    7.14   24       65.4       20.7
   20   5   5   2 27.303  54.607   0.298    7.14   24      108.1       56.8
   21   7   2   1 27.303  54.607   0.298    7.14   48       53.2       27.5
   22   6   4   2 27.847  55.695   0.303    6.83   48      418.6     1626.7
   23   6   5   1 29.44   58.879   0.319    6.02   48       65.4       35.1
   24   7   3   2 29.44   58.879   0.319    6.02   48        8.2        0.6
   25   8   0   0 29.958  59.917   0.324    5.79    6      506.8      252.8
   26   7   4   1 30.472  60.944   0.329    5.58   48       64.4       31.5
   27   8   2   0 30.98   61.96    0.334    5.37   24       49.0        8.8
   28   6   5   3 31.484  62.967   0.339    5.19   48       11.5        0.9
   29   2   2   8 31.983  63.965   0.344    5.01   24      147.1       73.7
   30   6   6   0 31.983  63.965   0.344    5.01   12       66.5        7.5
   31   7   4   3 32.478  64.955   0.349    4.85   48       46.5       14.2
   32   8   3   1 32.478  64.955   0.349    4.85   48       13.5        1.2
   33   7   5   2 33.456  66.911   0.358    4.55   48        8.5        0.4
   34   8   4   0 33.939  67.879   0.362    4.42   24      354.1      376.3
   35   8   4   2 34.897  69.794   0.371    4.17   48      217.0      267.0
   36   5   5   6 35.371  70.743   0.376    4.06   24       83.9       19.4
   37   7   6   1 35.371  70.743   0.376    4.06   48       34.1        6.4
   38   9   2   1 35.371  70.743   0.376    4.06   48       42.7       10.1
   39   6   6   4 35.843  71.686   0.38     3.95   24      308.6      255.8
   40   7   5   4 36.312  72.624   0.384    3.85   48       78.7       32.5
   41   8   5   1 36.312  72.624   0.384    3.85   48       72.7       27.7
   42   7   6   3 37.243  74.486   0.393    3.68   48       48.7       11.8
   43   9   3   2 37.243  74.486   0.393    3.68   48       71.7       25.6
   44   4   4   8 37.705  75.411   0.397    3.59   24      130.0       41.3
   45   8   5   3 38.166  76.332   0.401    3.52   48      102.1       49.8
   46   9   4   1 38.166  76.332   0.401    3.52   48       99.8       47.6
   47   8   6   0 38.625  77.249   0.405    3.45   24        5.1        0.1
   48   1   1  10 39.081  78.163   0.409    3.38   24       11.4        0.3
   49   7   7   2 39.081  78.163   0.409    3.38   24       91.3       19.1
   50   8   6   2 39.537  79.074   0.413    3.31   48       38.3        6.6
   51  10   2   0 39.537  79.074   0.413    3.31   24       44.7        4.5
   52   9   4   3 39.991  79.982   0.417    3.26   48       57.0       14.4
   53   7   6   5 40.895  81.791   0.425    3.15   48      101.1       43.7
   54   9   5   2 40.895  81.791   0.425    3.15   48       26.9        3.1
   55  10   3   1 40.895  81.791   0.425    3.15   48       37.8        6.1
   56   8   7   1 41.796  83.592   0.433    3.06   48       22.2        2.0
   57   8   6   4 42.245  84.489   0.436    3.02   48      190.4      148.6
   58  10   4   0 42.245  84.489   0.436    3.02   24      231.4      109.8
   59   3   3  10 42.693  85.386   0.44     2.98   24       65.5        8.7
   60   9   6   1 42.693  85.386   0.44     2.98   48       58.4       13.8
   61  10   4   2 43.141  86.281   0.444    2.94   48      309.3      382.9
   62   8   7   3 43.588  87.176   0.448    2.91   48       42.7        7.2
   63   9   5   4 43.588  87.176   0.448    2.91   48        5.0        0.1
   64   9   6   3 44.481  88.963   0.455    2.86   48       66.9       17.4
   65  10   5   1 44.481  88.963   0.455    2.86   48       75.0       21.9
   66  11   2   1 44.481  88.963   0.455    2.86   48       60.7       14.3
   67   8   8   0 44.928  89.856   0.458    2.83   12      476.1      218.2


  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   2   8.795  17.59   5.03778      198.7     12.2     12.7     5.6
    2   2   2   0  10.169  20.338  4.36285      649.9     39.9     41.4     5.6
    3   3   2   1  13.507  27.013  3.298        130.6      8.0      8.3     5.6
    4   4   0   0  14.459  28.918  3.085       1219.1     74.9     77.1     5.6
    5   4   2   0  16.21   32.42   2.75931     1461.1     89.8     92.1     5.6
    6   3   3   2  17.025  34.049  2.6309       123.5      7.6      7.8     5.7
    7   2   2   4  17.806  35.613  2.51889     1129.7     69.4     71.0     5.7
    8   4   3   1  18.559  37.119  2.42007      339.7     20.9     21.3     5.7
    9   5   2   1  19.992  39.985  2.25297      562.5     34.6     35.2     5.7
   10   1   1   6  22.631  45.262  2.00181      761.8     46.8     47.4     5.7
   11   6   2   0  23.253  46.505  1.95113      305.6     18.8     19.0     5.7
   12   4   4   4  25.624  51.249  1.78113       97.8      6.0      6.0     5.8
   13   5   4   3  26.192  52.385  1.74514       16.3      1.0      1.0     5.8
   14   6   4   0  26.752  53.504  1.71125      601.4     37.0     37.1     5.8
   15   7   2   1  27.303  54.607  1.67926      105.0      6.5      6.5     5.8
   16   6   4   2  27.847  55.695  1.649       1626.7    100.0    100.0     5.8
   17   6   5   1  29.44   58.879  1.56718       35.6      2.2      2.2     5.8
   18   8   0   0  29.958  59.917  1.5425       252.8     15.5     15.4     5.8
   19   7   4   1  30.472  60.944  1.51895       31.5      1.9      1.9     5.8
   20   2   2   8  31.983  63.965  1.45428       81.3      5.0      4.9     5.9
   21   8   4   0  33.939  67.879  1.37965      376.3     23.1     22.7     5.9
   22   8   4   2  34.897  69.794  1.3464       267.0     16.4     16.1     5.9
   23   5   5   6  35.371  70.743  1.33066       35.9      2.2      2.2     5.9
   24   6   6   4  35.843  71.686  1.31545      255.8     15.7     15.3     5.9
   25   7   5   4  36.312  72.624  1.30075       60.2      3.7      3.6     6.0
   26   9   3   2  37.243  74.486  1.27277       37.5      2.3      2.2     6.0
   27   4   4   8  37.705  75.411  1.25945       41.3      2.5      2.5     6.0
   28   8   5   3  38.166  76.332  1.24653       97.4      6.0      5.8     6.0
   29   7   7   2  39.081  78.163  1.22184       19.1      1.2      1.1     6.0
   30   7   6   5  40.895  81.791  1.17657       53.0      3.3      3.1     6.1
   31   8   6   4  42.245  84.489  1.14574      258.4     15.9     15.1     6.1
   32   9   6   1  42.693  85.386  1.13599       22.5      1.4      1.3     6.1
   33  10   4   2  43.141  86.281  1.12648      382.9     23.5     22.2     6.1
   34  10   5   1  44.481  88.963  1.09933       53.5      3.3      3.1     6.2
   35   8   8   0  44.928  89.856  1.09071      218.2     13.4     12.5     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)