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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/1/52/86/1528680.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_1528680
loop_
_publ_author_name
'Lazic, B.'
'Konzett, J.'
'Kahlenberg, V.'
'Kaindl, R.'
_publ_section_title
;
 On the polymorphism of Ca Al2 O4 - structural investigations of two high
 pressure modifications
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              589
_journal_page_last               597
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'Al2 Ca O4'
_chemical_name_systematic        'Ca 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                   8.92004
_cell_length_b                   10.3155
_cell_length_c                   2.87129
_cell_volume                     264.201
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Lazic_SSSCFJ_2006_1141.cif
_cod_data_source_block           Al2Ca1O4
_cod_original_cell_volume        264.2008
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Al2 Ca1 O4'
_cod_database_code               1528680
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
Al1 Al+3 0.4372 0.6099 0.25 1 0.0
O3 O-2 0.5273 0.7851 0.25 1 0.0
O1 O-2 0.2034 0.1539 0.25 1 0.0
O4 O-2 0.4226 0.4294 0.25 1 0.0
O2 O-2 0.1154 0.4812 0.25 1 0.0
Ca1 Ca+2 0.7576 0.65615 0.25 1 0.0
Al2 Al+3 0.4183 0.1027 0.25 1 0.0
