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       ***
                  ***********************
BERYL

11, anhydrous, t-beryl, s-beryl

Al(1.9)Cr(0.1)[Be(3)Si(6)]O(18)


Hexagonal  P 6/mcc  Z = 2

R =0.043

12 .10 .1989

Ref.Str.:

         G.V.Gibbs, D.W.Breck, E.P.Meagher (1968)

         * Lithos, 1, 275-285

Reserv:

         Emerald.

                   Initial data from BDM-file 

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

             a =   9.219    alpha =   90.0 
             b =   9.219    beta  =   90.0 
             c =   9.198    gamma =  120.0 

    Unit cell volume (cub. angs.) =   677.0 

    Molar volume ( cub.cm/mol.) =   203.89

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

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

   1 0.5     0.0     0.25     0.0    Be    = 1.00
   2 0.3333  0.6667  0.25     0.0    Al    = 0.9 , Cr    = 0.1 
   3 0.3875  0.116   0.0      0.0    Si    = 1.00
   4 0.312   0.2373  0.0      0.0    O     = 1.00
   5 0.4993  0.1456  0.145    0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.5        0.0        0.25  
     2       2     0.3333     0.6667     0.25  
     3       3     0.3875     0.116      0.0   
     4       4     0.312      0.2373     0.0   
     5       5     0.4993     0.1456     0.145 
     6       1     0.0        0.5        0.25  
     7       1     0.5        0.5        0.25  
     8       3     0.884      0.2715     0.0   
     9       3     0.7285     0.6125     0.0   
    10       4     0.7627     0.0747     0.0   
    11       4     0.9253     0.688      0.0   
    12       5     0.8544     0.3537     0.145 
    13       5     0.6463     0.5007     0.145 
    14       2     0.6667     0.3333     0.25  
    15       3     0.6125     0.884      0.0   
    16       4     0.688      0.7627     0.0   
    17       5     0.5007     0.8544     0.145 
    18       3     0.116      0.7285     0.0   
    19       3     0.2715     0.3875     0.0   
    20       4     0.2373     0.9253     0.0   
    21       4     0.0747     0.312      0.0   
    22       5     0.1456     0.6463     0.145 
    23       5     0.3537     0.4993     0.145 
    24       1     0.5        0.5        0.75  
    25       2     0.3333     0.6667     0.75  
    26       3     0.3875     0.2715     0.5   
    27       4     0.312      0.0747     0.5   
    28       5     0.4993     0.3537     0.645 
    29       1     0.0        0.5        0.75  
    30       1     0.5        0.0        0.75  
    31       3     0.884      0.6125     0.5   
    32       3     0.7285     0.116      0.5   
    33       4     0.7627     0.688      0.5   
    34       4     0.9253     0.2373     0.5   
    35       5     0.8544     0.5007     0.645 
    36       5     0.6463     0.1456     0.645 
    37       2     0.6667     0.3333     0.75  
    38       3     0.6125     0.7285     0.5   
    39       4     0.688      0.9253     0.5   
    40       5     0.5007     0.6463     0.645 
    41       3     0.116      0.3875     0.5   
    42       3     0.2715     0.884      0.5   
    43       4     0.2373     0.312      0.5   
    44       4     0.0747     0.7627     0.5   
    45       5     0.1456     0.4993     0.645 
    46       5     0.3537     0.8544     0.645 
    47       5     0.4993     0.1456     0.855 
    48       5     0.8544     0.3537     0.855 
    49       5     0.6463     0.5007     0.855 
    50       5     0.5007     0.8544     0.855 
    51       5     0.1456     0.6463     0.855 
    52       5     0.3537     0.4993     0.855 
    53       5     0.4993     0.3537     0.355 
    54       5     0.8544     0.5007     0.355 
    55       5     0.6463     0.1456     0.355 
    56       5     0.5007     0.6463     0.355 
    57       5     0.1456     0.4993     0.355 
    58       5     0.3537     0.8544     0.355 


X-ray density (g/cm cub.)   =      2.66

MU (1/cm) =      91.353    Mass attenuation coefficient (cm**2/g) =     34.338

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

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

    1    Be                  2.04         4
                                                 1.6563       5
                                                 1.6563       5
                                                 1.6563       5
                                                 1.6563       5
    2   Al   ,Cr             2.628        6
                                                 1.9075       5
                                                 1.9075       5
                                                 1.9075       5
                                                 1.9075       5
                                                 1.9075       5
                                                 1.9074       5
    3    Si                  2.1          4
                                                 1.5853       4
                                                 1.6231       5
                                                 1.6042       4
                                                 1.6231       5
    4    O                   3.264        8
                                                 2.6334       5
                                                 3.1129       5
                                                 2.6012       4
                                                 2.6014       4
                                                 2.6139       5
                                                 2.6334       5
                                                 3.1129       5
                                                 2.6139       5
    5    O                   3.264       10
                                                 2.6334       4
                                                 3.1129       4
                                                 2.849        5
                                                 2.849        5
                                                 2.691        5
                                                 2.6138       4
                                                 2.6674       5
                                                 2.7224       5
                                                 2.3596       5
                                                 3.0227       5

  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   0  5.536  11.073   0.063  211.89    6       85.3     2019.9
    2   1   1   0  9.62   19.239   0.108   68.7     6       24.4       53.5
    3   0   0   2  9.642  19.284   0.109   68.37    2      122.3      446.3
    4   2   0   0 11.125  22.251   0.125   50.82    6       43.7      127.3
    5   1   0   2 11.145  22.29    0.125   50.64   12       52.2      361.7
    6   1   1   2 13.686  27.371   0.154   32.89   12      116.6     1170.3
    7   2   1   0 14.789  29.578   0.166   27.88   12       24.5       43.8
    8   2   0   2 14.804  29.608   0.166   27.82   12       55.4      223.2
    9   2   1   1 15.584  31.167   0.174   24.92   24       92.4     1114.1
   10   3   0   0 16.824  33.649   0.188   21.11    6       24.5       16.6
   11   2   1   2 17.776  35.553   0.198   18.72   24       56.9      317.4
   12   2   2   0 19.525  39.05    0.217   15.23    6       11.0        2.4
   13   3   0   2 19.536  39.073   0.217   15.21   12        6.0        1.4
   14   0   0   4 19.571  39.142   0.217   15.15    2      118.6       92.9
   15   3   1   0 20.357  40.713   0.226   13.88   12       25.1       22.9
   16   1   0   4 20.401  40.803   0.226   13.81   12       19.8       14.2
   17   3   1   1 20.965  41.93    0.232   12.99   24       37.4       95.3
   18   2   1   3 20.987  41.974   0.232   12.96   24       15.3       15.9
   19   2   2   2 21.952  43.904   0.243   11.72   12       17.9        9.8
   20   1   1   4 21.984  43.968   0.243   11.68   12       33.9       35.2
   21   4   0   0 22.701  45.401   0.251   10.87    6       62.4       55.3
   22   3   1   2 22.711  45.422   0.251   10.86   24       26.2       39.1
   23   2   0   4 22.742  45.484   0.251   10.82   12       71.0      142.8
   24   3   2   0 24.869  49.738   0.273    8.84   12       50.3       58.6
   25   4   0   2 24.878  49.757   0.273    8.83   12       11.5        3.0
   26   2   1   4 24.907  49.814   0.273    8.8    24        1.3        0.1
   27   3   2   1 25.391  50.783   0.278    8.43   24       11.8        6.1
   28   3   1   3 25.41   50.821   0.279    8.41   24       53.8      127.7
   29   4   1   0 26.239  52.479   0.287    7.82   12       72.5      107.7
   30   3   0   4 26.276  52.553   0.287    7.79   12       88.7      160.4
   31   4   1   1 26.743  53.485   0.292    7.49   24       51.4      103.6
   32   3   2   2 26.915  53.83    0.294    7.38   24       17.8       12.3
   33   4   1   2 28.215  56.43    0.307    6.63   24       29.0       29.1
   34   2   2   4 28.242  56.483   0.307    6.62   12       99.3      170.9
   35   5   0   0 28.842  57.684   0.313    6.31    6       92.0       69.9
   36   3   1   4 28.877  57.753   0.313    6.29   24       35.0       40.3
   37   3   2   3 29.332  58.664   0.318    6.07   24       48.8       75.7
   38   2   1   5 29.366  58.733   0.318    6.06   24       32.7       33.9
   39   3   3   0 30.087  60.175   0.325    5.74    6       40.4       12.2
   40   0   0   6 30.163  60.327   0.326    5.7     2      163.3       66.4
   41   4   1   3 30.565  61.13    0.33     5.54   24       82.6      198.0
   42   4   2   0 30.699  61.397   0.331    5.48   12       31.7       14.4
   43   5   0   2 30.707  61.414   0.331    5.48   12        9.8        1.4
   44   4   0   4 30.732  61.464   0.332    5.47   12       12.6        2.3
   45   1   0   6 30.773  61.547   0.332    5.46   12        3.5        0.2
   46   4   2   1 31.154  62.308   0.336    5.31   24       20.7       11.9
   47   3   3   2 31.908  63.816   0.343    5.04   12       71.4       67.2
   48   1   1   6 31.973  63.947   0.344    5.02   12       73.3       70.5
   49   5   1   0 32.491  64.983   0.349    4.84   12       12.9        2.1
   50   4   2   2 32.5    64.999   0.349    4.84   24       59.5       89.7
   51   3   2   4 32.524  65.048   0.349    4.83   24       59.6       89.8
   52   2   0   6 32.564  65.128   0.349    4.82   12       21.9        6.1
   53   5   1   1 32.933  65.867   0.353    4.7    24       12.5        3.8
   54   3   1   5 32.981  65.963   0.353    4.69   24       14.6        5.2
   55   4   1   4 33.689  67.379   0.36     4.48   24       16.8        6.6
   56   5   1   2 34.241  68.483   0.365    4.33   24       50.2       57.2
   57   2   1   6 34.304  68.608   0.366    4.32   24       52.3       61.9
   58   4   2   3 34.68   69.36    0.369    4.22   24       17.8        7.0
   59   6   0   0 35.372  70.743   0.376    4.06    6       43.6       10.1
   60   3   0   6 35.441  70.882   0.376    4.04   12       24.3        6.3
   61   4   3   0 35.935  71.869   0.381    3.93   12       15.8        2.6
   62   5   0   4 35.965  71.931   0.381    3.93   12       29.1        8.7
   63   4   3   1 36.356  72.713   0.385    3.85   24        7.8        1.2
   64   5   1   3 36.372  72.743   0.385    3.84   24       16.5        5.5
   65   3   2   5 36.402  72.805   0.385    3.84   24       26.1       13.7
   66   5   2   0 37.05   74.1     0.391    3.71   12       76.3       56.5
   67   6   0   2 37.058  74.115   0.391    3.71   12      113.7      125.5
   68   3   3   4 37.081  74.161   0.391    3.7    12        0.2        0.0
   69   2   2   6 37.119  74.237   0.392    3.7    12       50.7       24.9
   70   5   2   1 37.467  74.934   0.395    3.63   24       74.8      106.4
   71   4   1   5 37.512  75.025   0.395    3.63   24       59.3       66.7
   72   4   3   2 37.611  75.221   0.396    3.61   24        6.6        0.8
   73   4   2   4 37.633  75.267   0.396    3.61   24       50.2       47.5
   74   3   1   6 37.671  75.342   0.397    3.6    24       38.9       28.6
   75   5   2   2 38.709  77.417   0.406    3.43   24       13.4        3.2
   76   6   1   0 39.246  78.493   0.411    3.35   12       52.3       24.0
   77   5   1   4 39.276  78.553   0.411    3.35   24       22.2        8.6
   78   4   0   6 39.314  78.627   0.411    3.35   12       29.8        7.8
   79   6   1   1 39.656  79.312   0.414    3.3    24        8.8        1.3
   80   4   3   3 39.671  79.342   0.414    3.3    24       77.6      104.0
   81   2   1   7 39.745  79.49    0.415    3.29   24       73.5       93.0
   82   5   2   3 40.753  81.505   0.424    3.17   24       32.5       17.5
   83   6   1   2 40.878  81.756   0.425    3.15   24        3.3        0.2
   84   3   2   6 40.937  81.874   0.425    3.14   24        8.3        1.1
   85   4   2   5 41.321  82.641   0.429    3.1    24       15.8        4.0
   86   4   4   0 41.946  83.892   0.434    3.04    6       14.8        0.9
   87   6   0   4 41.975  83.951   0.434    3.04   12       65.1       33.7
   88   4   1   6 42.012  84.024   0.434    3.04   24        3.0        0.1
   89   0   0   8 42.064  84.127   0.435    3.03    2      192.0       48.8
   90   5   3   0 42.482  84.963   0.438    3.0    12       25.0        4.9
   91   7   0   0 42.482  84.963   0.438    3.0     6       24.1        2.3
   92   4   3   4 42.511  85.022   0.439    2.99   24       52.1       42.6
   93   1   0   8 42.599  85.198   0.439    2.99   12       26.5        5.5
   94   5   3   1 42.885  85.77    0.442    2.96   24       18.4        5.2
   95   6   1   3 42.9    85.799   0.442    2.96   24        5.1        0.4
   96   5   1   5 42.929  85.858   0.442    2.96   24        1.2        0.0
   97   3   1   7 42.973  85.946   0.442    2.96   24       23.1        8.2
   98   4   4   2 43.558  87.117   0.447    2.91   12       53.6       21.9
   99   5   2   4 43.58   87.161   0.447    2.91   24       58.4       52.0
  100   1   1   8 43.668  87.336   0.448    2.91   12       12.6        1.2
  101   6   2   0 44.085  88.17    0.452    2.88   12        0.3        0.0
  102   5   3   2 44.092  88.184   0.452    2.88   24       21.8        7.1
  103   7   0   2 44.092  88.184   0.452    2.88   12       36.7       10.1
  104   5   0   6 44.151  88.301   0.452    2.88   12       27.6        5.7
  105   2   0   8 44.202  88.404   0.453    2.87   12       30.8        7.1
  106   6   2   1 44.487  88.973   0.455    2.86   24       15.1        3.4


  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   0   5.536  11.073  7.98389     2019.9    100.0    100.0     5.6
    2   0   0   2   9.642  19.284  4.599        499.8     24.7     24.6     5.6
    3   1   0   2  11.145  22.29   3.98512      488.9     24.2     24.0     5.6
    4   1   1   2  13.686  27.371  3.25569     1170.3     57.9     57.3     5.6
    5   2   0   2  14.804  29.608  3.01467      267.0     13.2     13.1     5.6
    6   2   1   1  15.584  31.167  2.86726     1114.1     55.2     54.4     5.6
    7   2   1   2  17.776  35.553  2.523        317.4     15.7     15.4     5.7
    8   0   0   4  19.571  39.142  2.2995        92.9      4.6      4.5     5.7
    9   3   1   0  20.357  40.713  2.21433       22.9      1.1      1.1     5.7
   10   3   1   1  20.965  41.93   2.15283      111.2      5.5      5.4     5.7
   11   1   1   4  21.984  43.968  2.05767       35.2      1.7      1.7     5.7
   12   4   0   0  22.701  45.401  1.99597       94.4      4.7      4.5     5.7
   13   2   0   4  22.742  45.484  1.99256      142.8      7.1      6.9     5.7
   14   3   2   0  24.869  49.738  1.83163       61.7      3.1      3.0     5.7
   15   3   1   3  25.41   50.821  1.79511      133.8      6.6      6.4     5.8
   16   4   1   0  26.239  52.479  1.74223      107.7      5.3      5.1     5.8
   17   3   0   4  26.276  52.553  1.73996      160.4      7.9      7.7     5.8
   18   4   1   1  26.743  53.485  1.71179      103.6      5.1      4.9     5.8
   19   2   2   4  28.242  56.483  1.62785      200.0      9.9      9.5     5.8
   20   5   0   0  28.842  57.684  1.59678       69.9      3.5      3.3     5.8
   21   3   1   4  28.877  57.753  1.59503       40.3      2.0      1.9     5.8
   22   3   2   3  29.332  58.664  1.57241       75.7      3.7      3.6     5.8
   23   2   1   5  29.366  58.733  1.57074       33.9      1.7      1.6     5.8
   24   0   0   6  30.163  60.327  1.533         66.4      3.3      3.1     5.8
   25   4   1   3  30.565  61.13   1.51475      198.0      9.8      9.3     5.8
   26   3   3   2  31.908  63.816  1.45732       67.2      3.3      3.2     5.9
   27   1   1   6  31.973  63.947  1.45466       70.5      3.5      3.3     5.9
   28   4   2   2  32.5    64.999  1.43363      181.6      9.0      8.5     5.9
   29   5   1   2  34.241  68.483  1.36895       57.2      2.8      2.7     5.9
   30   2   1   6  34.304  68.608  1.36675       61.9      3.1      2.9     5.9
   31   6   0   2  37.058  74.115  1.27822      182.0      9.0      8.4     6.0
   32   2   2   6  37.119  74.237  1.27643       24.9      1.2      1.1     6.0
   33   5   2   1  37.467  74.934  1.26627      106.4      5.3      4.9     6.0
   34   4   1   5  37.512  75.025  1.26496       66.7      3.3      3.1     6.0
   35   4   2   4  37.633  75.267  1.2615        47.5      2.4      2.2     6.0
   36   3   1   6  37.671  75.342  1.26042       28.6      1.4      1.3     6.0
   37   6   1   0  39.246  78.493  1.21753       32.6      1.6      1.5     6.0
   38   4   3   3  39.671  79.342  1.20662      105.3      5.2      4.8     6.0
   39   2   1   7  39.745  79.49   1.20474       93.0      4.6      4.2     6.0
   40   6   0   4  41.975  83.951  1.15172       33.7      1.7      1.5     6.1
   41   0   0   8  42.064  84.127  1.14975       48.8      2.4      2.2     6.1
   42   4   3   4  42.511  85.022  1.13992       49.7      2.5      2.2     6.1
   43   5   2   4  43.58   87.161  1.11737       74.0      3.7      3.3     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)