Chrysoberyl
      Diffraction data computed using the structure from the paper listed below, 
      along with the cell parameters refined from single crystal data of R100130
      Weber S U, Grodzicki M, Lottermoser W, Redhammer G J, Tippelt G, Ponahlo J, Amthauer G
      Physics and Chemistry of Minerals 34 (2007) 507-515
      57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and
      electronic structure calculations on natural alexandrite
      Locality: Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia
      Note: changed O1(z) from .788822 to .78822
      _database_code_amcsd 0009096

      CELL PARAMETERS:   4.4358  9.4170  5.4900   90.000   90.000   90.000
      SPACE GROUP: Pnma      

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Al     0.00000   0.00000   0.00000     1.000     0.276
            Al     0.27282   0.25000  -0.00503     0.980     0.280
            Cr     0.27282   0.25000  -0.00503     0.020     0.280
            Be     0.09289   0.25000   0.43360     1.000     0.418
            O      0.09022   0.25000   0.78822     1.000     0.262
            O      0.43316   0.25000   0.24167     1.000     0.292
            O      0.16324   0.01554   0.25728     1.000     0.317

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  4 +/-  8 +/-  5
            MAX. ABS. INTENSITY / VOLUME**2:      15.86811653    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                18.71          3.31        4.7429    0   1   1
                18.85          3.28        4.7085    0   2   0
                25.82         15.69        3.4503    1   0   1
                27.53         46.67        3.2397    1   1   1
                32.16         45.23        2.7831    1   2   1
                32.87          1.20        2.7250    0   3   1
                38.23        100.00        2.3542    0   4   0
                38.57          1.29        2.3342    1   0   2
                38.78         18.49        2.3219    1   3   1
                39.79          3.02        2.2656    1   1   2
                45.19          3.37        2.0064    2   2   0
                46.71          6.01        1.9447    1   4   1
                48.29         29.82        1.8845    2   2   1
                48.61          1.32        1.8731    1   3   2
                51.28          1.29        1.7815    0   5   1
                54.22          1.44        1.6917    1   0   3
                55.16          3.65        1.6650    1   1   3
                55.59          5.64        1.6531    1   5   1
                56.84         48.53        1.6199    2   2   2
                57.92         11.83        1.5921    1   2   3
                62.35          2.25        1.4892    1   3   3
                65.32          5.44        1.4286    1   6   1
                65.36          4.01        1.4277    3   0   1
                66.20          3.39        1.4116    3   1   1
                68.27          1.41        1.3738    1   4   3
                68.35         10.42        1.3725    0   0   4
                68.70          1.14        1.3663    3   2   1
                69.52          8.35        1.3521    2   2   3
                72.77          2.55        1.2996    3   3   1
                73.99          1.37        1.2812    2   6   0
                75.55          1.58        1.2585    1   5   3
                75.91          2.21        1.2534    1   7   1
                76.33          3.70        1.2476    2   6   1
                78.32          4.54        1.2208    3   4   1
                81.11         11.17        1.1857    0   4   4
                81.83          6.35        1.1771    0   8   0
                83.22         12.70        1.1609    2   6   2
                84.14          3.50        1.1506    1   6   3
                84.18          1.61        1.1501    3   0   3
                84.95          2.95        1.1416    3   1   3
                85.31          1.66        1.1378    3   5   1
                85.77          2.41        1.1328    2   2   4
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.