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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/31/1533155.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_1533155
loop_
_publ_author_name
'Fang, C.M.'
'de With, G.'
_publ_section_title
;
 Crystal structure and chemical bonding of the high-pressure phase of Mg
 Al2 O4 from first-principles calculations
;
_journal_name_full               'Philosophical Magazine, Part A'
_journal_page_first              2885
_journal_page_last               2894
_journal_volume                  82
_journal_year                    2002
_chemical_formula_sum            'Al2 Mg O4'
_chemical_name_systematic        'Mg Al2 O4'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.565
_cell_length_b                   9.854
_cell_length_c                   2.778
_cell_volume                     234.462
_citation_journal_id_ASTM        PMAADG
_cod_data_source_file            Fang_PMAADG_2002_594.cif
_cod_data_source_block           Al2Mg1O4
_cod_original_cell_volume        234.4618
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Al2 Mg1 O4'
_cod_database_code               1533155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.2016 0.1682 0.25 1 0.0
Al1 Al+3 0.4413 0.6163 0.25 1 0.0
O3 O-2 0.5345 0.784 0.25 1 0.0
O2 O-2 0.1201 0.4714 0.25 1 0.0
Mg1 Mg+2 0.756 0.6535 0.25 1 0.0
Al2 Al+3 0.4132 0.1031 0.25 1 0.0
O4 O-2 0.412 0.4292 0.25 1 0.0
