#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/11/1011197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1011197
_chemical_name_systematic          'Beryllium dialuminium oxide'
_chemical_name_mineral             'Chrysoberyl'
_chemical_compound_source          'natural'
_chemical_formula_structural       'Be Al2 O4'
_chemical_formula_sum              'Al2 Be O4'
_publ_section_title
;
Die Kristallstruktur von Crysoberyll (Be Al2 O4).
;
loop_
_publ_author_name
  'Bragg, W L'
  'Brown, G B'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    63
_journal_year                      1926
_journal_page_first                122
_journal_page_last                 143
_cell_length_a                     4.42
_cell_length_b                     9.39
_cell_length_c                     5.47
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       227.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.73(13)
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Be2+   2.000
  Al3+   3.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Be1   Be2+   4 c 0.37 0.083 0.25 1.  0 d
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  Al2   Al3+   4 c 0. 0.278 0.25 1.  0 d
  O1    O2-    4 c 0.75 0.083 0.25 1.  0 d
  O2    O2-    4 c 0.25 0.417 0.25 1.  0 d
  O3    O2-    8 d 0.25 0.167 0. 1.  0 d
_cod_database_code 1011197