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

18, t-garnet, Sc, syn, s-garnet

Ca(3)[Fe(0.8)Sc(0.2)](2)Si(3)O(12)


Cubic  I a3d  Z = 8

Ia3d

24 .5 .7

Ref.Str.:

         R. Oberti, S. Quartieri, M.Ch. Dalconi, F. Boscherini, G. Iezzi,

         M. Boiocchi, S.G. Eeckhout (2006)

         * Amer. Mineral., 91, 1240-1248

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =  12.0938   alpha =   90.0 
             b =  12.0938   beta  =   90.0 
             c =  12.0938   gamma =   90.0 

    Unit cell volume (cub. angs.) =  1768.84

    Molar volume ( cub.cm/mol.) =   133.18

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

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

   1 0.375   0.0     0.25     0.39   Si    = 1.00
   2 0.0     0.0     0.0      0.39   Fe    = 0.8 , Sc    = 0.2 
   3 0.0     0.25    0.125    0.53   Ca    = 1.00
   4 0.0395  0.0489  0.656    0.49   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.375      0.0        0.25  
     2       2     0.0        0.0        0.0   
     3       3     0.0        0.25       0.125 
     4       4     0.0395     0.0489     0.656 
     5       1     0.625      0.0        0.75  
     6       3     0.0        0.75       0.875 
     7       4     0.9606     0.9511     0.344 
     8       1     0.75       0.625      0.0   
     9       1     0.125      0.0        0.75  
    10       1     0.75       0.375      0.5   
    11       2     0.75       0.25       0.75  
    12       2     0.5        0.0        0.5   
    13       2     0.75       0.75       0.25  
    14       3     0.5        0.25       0.875 
    15       3     0.5        0.75       0.625 
    16       3     0.0        0.75       0.375 
    17       4     0.7011     0.2894     0.406 
    18       4     0.4606     0.9511     0.156 
    19       4     0.7989     0.7106     0.906 
    20       1     0.75       0.875      0.5   
    21       1     0.875      0.0        0.25  
    22       1     0.75       0.125      0.0   
    23       3     0.0        0.25       0.625 
    24       3     0.5        0.25       0.375 
    25       3     0.5        0.75       0.125 
    26       4     0.7989     0.2106     0.094 
    27       4     0.5394     0.0489     0.844 
    28       4     0.7011     0.7894     0.594 
    29       2     0.0        0.0        0.5   
    30       4     0.9606     0.0489     0.156 
    31       4     0.0394     0.9511     0.844 
    32       1     0.25       0.625      0.5   
    33       1     0.25       0.375      0.0   
    34       2     0.25       0.25       0.25  
    35       2     0.5        0.0        0.0   
    36       2     0.25       0.75       0.75  
    37       4     0.2989     0.2894     0.906 
    38       4     0.5394     0.9511     0.656 
    39       4     0.2011     0.7106     0.406 
    40       1     0.25       0.875      0.0   
    41       1     0.25       0.125      0.5   
    42       4     0.2011     0.2106     0.594 
    43       4     0.4606     0.0489     0.344 
    44       4     0.2989     0.7894     0.094 
    45       1     0.125      0.5        0.25  
    46       2     0.5        0.5        0.5   
    47       4     0.4606     0.4511     0.844 
    48       1     0.875      0.5        0.75  
    49       4     0.5394     0.5489     0.156 
    50       1     0.375      0.5        0.75  
    51       2     0.0        0.5        0.0   
    52       4     0.0394     0.5489     0.344 
    53       1     0.625      0.5        0.25  
    54       4     0.9606     0.4511     0.656 
    55       2     0.5        0.5        0.0   
    56       4     0.5394     0.4511     0.344 
    57       4     0.4606     0.5489     0.656 
    58       2     0.0        0.5        0.5   
    59       4     0.9606     0.5489     0.844 
    60       4     0.0394     0.4511     0.156 
    61       1     0.0        0.25       0.375 
    62       3     0.25       0.125      0.0   
    63       3     0.125      0.0        0.25  
    64       4     0.0489     0.656      0.0395
    65       4     0.656      0.0395     0.0489
    66       1     0.0        0.75       0.625 
    67       3     0.75       0.875      0.0   
    68       3     0.875      0.0        0.75  
    69       4     0.9511     0.344      0.9606
    70       4     0.344      0.9606     0.9511
    71       1     0.0        0.75       0.125 
    72       1     0.5        0.75       0.375 
    73       3     0.25       0.875      0.5   
    74       3     0.875      0.5        0.25  
    75       3     0.75       0.625      0.5   
    76       3     0.625      0.5        0.75  
    77       3     0.75       0.375      0.0   
    78       3     0.375      0.0        0.75  
    79       4     0.2894     0.406      0.7011
    80       4     0.406      0.7011     0.2894
    81       4     0.9511     0.156      0.4606
    82       4     0.156      0.4606     0.9511
    83       4     0.7106     0.906      0.7989
    84       4     0.906      0.7989     0.7106
    85       1     0.5        0.75       0.875 
    86       1     0.0        0.25       0.875 
    87       3     0.25       0.625      0.0   
    88       3     0.625      0.0        0.25  
    89       3     0.25       0.375      0.5   
    90       3     0.375      0.5        0.25  
    91       3     0.75       0.125      0.5   
    92       3     0.125      0.5        0.75  
    93       4     0.2106     0.094      0.7989
    94       4     0.094      0.7989     0.2106
    95       4     0.0489     0.844      0.5394
    96       4     0.844      0.5394     0.0489
    97       4     0.7894     0.594      0.7011
    98       4     0.594      0.7011     0.7894
    99       4     0.0489     0.156      0.9606
   100       4     0.156      0.9606     0.0489
   101       4     0.9511     0.844      0.0394
   102       4     0.844      0.0394     0.9511
   103       1     0.5        0.25       0.625 
   104       4     0.2894     0.906      0.2989
   105       4     0.906      0.2989     0.2894
   106       4     0.9511     0.656      0.5394
   107       4     0.656      0.5394     0.9511
   108       4     0.7106     0.406      0.2011
   109       4     0.406      0.2011     0.7106
   110       1     0.5        0.25       0.125 
   111       4     0.2106     0.594      0.2011
   112       4     0.594      0.2011     0.2106
   113       4     0.0489     0.344      0.4606
   114       4     0.344      0.4606     0.0489
   115       4     0.7894     0.094      0.2989
   116       4     0.094      0.2989     0.7894
   117       4     0.4511     0.844      0.4606
   118       4     0.844      0.4606     0.4511
   119       4     0.5489     0.156      0.5394
   120       4     0.156      0.5394     0.5489
   121       4     0.5489     0.344      0.0394
   122       4     0.344      0.0394     0.5489
   123       4     0.4511     0.656      0.9606
   124       4     0.656      0.9606     0.4511
   125       4     0.4511     0.344      0.5394
   126       4     0.344      0.5394     0.4511
   127       4     0.5489     0.656      0.4606
   128       4     0.656      0.4606     0.5489
   129       4     0.5489     0.844      0.9606
   130       4     0.844      0.9606     0.5489
   131       4     0.4511     0.156      0.0394
   132       4     0.156      0.0394     0.4511
   133       2     0.25       0.25       0.75  
   134       2     0.25       0.75       0.25  
   135       4     0.2989     0.2106     0.406 
   136       4     0.2011     0.7894     0.906 
   137       4     0.2011     0.2894     0.094 
   138       4     0.2989     0.7106     0.594 
   139       2     0.75       0.25       0.25  
   140       2     0.75       0.75       0.75  
   141       4     0.7011     0.2106     0.906 
   142       4     0.7989     0.7894     0.406 
   143       4     0.7989     0.2894     0.594 
   144       4     0.7011     0.7106     0.094 
   145       4     0.7106     0.094      0.7011
   146       4     0.594      0.7989     0.2894
   147       4     0.2894     0.594      0.7989
   148       4     0.094      0.7011     0.7106
   149       4     0.7894     0.406      0.7989
   150       4     0.906      0.7011     0.2106
   151       4     0.2106     0.906      0.7011
   152       4     0.406      0.7989     0.7894
   153       4     0.7106     0.594      0.2989
   154       4     0.094      0.2011     0.2894
   155       4     0.2894     0.094      0.2011
   156       4     0.594      0.2989     0.7106
   157       4     0.7894     0.906      0.2011
   158       4     0.406      0.2989     0.2106
   159       4     0.2106     0.406      0.2989
   160       4     0.906      0.2011     0.7894


X-ray density (g/cm cub.)   =      3.78

MU (1/cm) =     376.323    Mass attenuation coefficient (cm**2/g) =     99.488

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

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

    1    Si                  2.1          4
                                                 1.6471       4
                                                 1.6471       4
                                                 1.6471       4
                                                 1.6471       4
    2   Fe   ,Sc             2.628        6
                                                 2.0337       4
                                                 2.0337       4
                                                 2.0337       4
                                                 2.0337       4
                                                 2.0337       4
                                                 2.0337       4
    3    Ca                  2.88         8
                                                 2.5066       4
                                                 2.5066       4
                                                 2.5066       4
                                                 2.366        4
                                                 2.366        4
                                                 2.366        4
                                                 2.5066       4
                                                 2.366        4
    4    O                   3.264        9
                                                 2.5633       4
                                                 2.8645       4
                                                 2.8991       4
                                                 2.7508       4
                                                 2.8528       4
                                                 2.8991       4
                                                 2.8528       4
                                                 2.7508       4
                                                 2.9324       4

  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   2 10.438  20.875   0.101   58.03   24        1.2        0.1
    2   2   2   0 12.075  24.15    0.117   42.83   12      140.8      325.7
    3   3   2   1 16.065  32.131   0.155   23.33   48        8.3        2.5
    4   4   0   0 17.208  34.416   0.165   20.1     6      556.7     1194.5
    5   4   2   0 19.315  38.63    0.185   15.6    24      371.3     1649.5
    6   3   3   2 20.298  40.596   0.194   13.97   24      119.7      153.6
    7   2   2   4 21.243  42.487   0.203   12.62   24      347.2     1166.9
    8   4   3   1 22.156  44.311   0.211   11.48   48      119.9      253.0
    9   5   2   1 23.897  47.794   0.226    9.67   48      121.6      219.4
   10   4   4   0 24.732  49.465   0.234    8.95   12       35.7        4.4
   11   1   1   6 27.124  54.248   0.255    7.25   24      182.5      185.3
   12   5   3   2 27.124  54.248   0.255    7.25   48      128.5      183.5
   13   6   2   0 27.889  55.779   0.261    6.81   24      205.3      220.1
   14   5   4   1 28.641  57.282   0.268    6.41   48       18.0        3.2
   15   6   3   1 30.107  60.215   0.28     5.73   48        5.7        0.3
   16   4   4   4 30.825  61.649   0.286    5.44    8      270.5      101.7
   17   5   4   3 31.532  63.064   0.292    5.17   48       35.1        9.8
   18   6   4   0 32.231  64.462   0.298    4.93   24      346.1      452.8
   19   3   3   6 32.922  65.844   0.304    4.71   24       60.9       13.4
   20   5   5   2 32.922  65.844   0.304    4.71   24       51.9        9.7
   21   7   2   1 32.922  65.844   0.304    4.71   48       17.1        2.1
   22   6   4   2 33.605  67.21    0.309    4.51   48      441.8     1349.9
   23   6   5   1 35.617  71.234   0.326    4.0    48       26.8        4.4
   24   7   3   2 35.617  71.234   0.326    4.0    48        9.8        0.6
   25   8   0   0 36.276  72.553   0.331    3.86    6      529.7      207.8
   26   7   4   1 36.931  73.862   0.336    3.73   48       71.8       29.5
   27   8   2   0 37.582  75.163   0.341    3.61   24       27.0        2.0
   28   6   5   3 38.228  76.456   0.346    3.51   48       55.0       16.2
   29   2   2   8 38.871  77.743   0.351    3.41   24      123.1       39.6
   30   6   6   0 38.871  77.743   0.351    3.41   12       61.6        5.0
   31   7   4   3 39.511  79.023   0.356    3.32   48       28.5        4.1
   32   8   3   1 39.511  79.023   0.356    3.32   48       14.1        1.0
   33   7   5   2 40.783  81.566   0.365    3.16   48       30.6        4.5
   34   8   4   0 41.416  82.832   0.37     3.09   24      357.7      303.8
   35   8   4   2 42.676  85.353   0.379    2.98   48      253.8      294.4
   36   5   5   6 43.305  86.61    0.383    2.93   24       42.7        4.1
   37   7   6   1 43.305  86.61    0.383    2.93   48       59.1       15.7
   38   9   2   1 43.305  86.61    0.383    2.93   48       24.1        2.6
   39   6   6   4 43.932  87.865   0.388    2.89   24      321.9      229.6
   40   7   5   4 44.559  89.119   0.392    2.85   48       66.7       19.5
   41   8   5   1 44.559  89.119   0.392    2.85   48       66.2       19.2


  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   2   2   0  12.075  24.15   4.2758       325.7     19.7     20.0     5.6
    2   4   0   0  17.208  34.416  3.02345     1194.5     72.4     72.7     5.7
    3   4   2   0  19.315  38.63   2.70426     1649.5    100.0    100.0     5.7
    4   3   3   2  20.298  40.596  2.57841      153.6      9.3      9.3     5.7
    5   2   2   4  21.243  42.487  2.46864     1166.9     70.7     70.5     5.7
    6   4   3   1  22.156  44.311  2.37179      253.0     15.3     15.2     5.7
    7   5   2   1  23.897  47.794  2.20802      219.4     13.3     13.2     5.7
    8   1   1   6  27.124  54.248  1.96187      368.9     22.4     22.0     5.8
    9   6   2   0  27.889  55.779  1.9122       220.1     13.3     13.1     5.8
   10   4   4   4  30.825  61.649  1.74559      101.7      6.2      6.0     5.8
   11   6   4   0  32.231  64.462  1.67711      452.8     27.5     26.6     5.9
   12   3   3   6  32.922  65.844  1.64576       25.2      1.5      1.5     5.9
   13   6   4   2  33.605  67.21   1.6161      1349.9     81.8     78.9     5.9
   14   8   0   0  36.276  72.553  1.51173      207.8     12.6     12.0     6.0
   15   7   4   1  36.931  73.862  1.48864       29.5      1.8      1.7     6.0
   16   2   2   8  38.871  77.743  1.42527       44.6      2.7      2.6     6.0
   17   8   4   0  41.416  82.832  1.35213      303.8     18.4     17.2     6.1
   18   8   4   2  42.676  85.353  1.31954      294.4     17.8     16.6     6.1
   19   7   6   1  43.305  86.61   1.30411       22.4      1.4      1.3     6.1
   20   6   6   4  43.932  87.865  1.2892       229.6     13.9     12.8     6.2
   21   7   5   4  44.559  89.119  1.2748        38.6      2.3      2.2     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)