#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$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
loop_
_publ_author_name
'Bragg, W L'
'Brown, G B'
_publ_section_title
;
Die Kristallstruktur von Crysoberyll (Be Al2 O4).
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              122
_journal_page_last               143
_journal_volume                  63
_journal_year                    1926
_chemical_compound_source        natural
_chemical_formula_structural     'Be Al2 O4'
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_chemical_name_systematic        'Beryllium dialuminium oxide'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.42
_cell_length_b                   9.39
_cell_length_c                   5.47
_cell_volume                     227.0
_exptl_crystal_density_meas      3.73(13)
_cod_database_code               1011197
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
Al3+ 3.000
O2- -2.000