#------------------------------------------------------------------------------
#$Date: 2015-09-04 17:48:48 +0300 (Fri, 04 Sep 2015) $
#$Revision: 153989 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/95/1529543.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_1529543
loop_
_publ_author_name
'Alden, M.'
'Thomas, J.O.'
'Farrington, G.C.'
_publ_section_title
;
 The structure of Ba2+ and Ca2+ beta(II)-alumina
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              205
_journal_page_last               206
_journal_volume                  5
_journal_year                    1981
_chemical_formula_sum            'Al10.33 Ca0.93 Mg0.67 O17'
_chemical_name_systematic        'Ca0.93 Mg0.67 Al10.33 O17'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.624
_cell_length_b                   5.624
_cell_length_c                   33.334
_cell_volume                     913.080
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Alden_SSIOD3_1981_680.cif
_cod_data_source_block           Al10.33Ca0.93Mg0.67O17
_cod_original_cell_volume        913.0797
_cod_database_code               1529543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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 0.3362 0.1681 0.0708 1 0.0
Al3 Al+3 0 0 0.4498 1 0.0
O1 O-2 0.1637 0.3274 0.2357 1 0.0
Mg1 Mg+2 0 0 0.3501 0.335 0.0
O4 O-2 0 0 0.2955 1 0.0
Al4 Al+3 0 0 0 1 0.0
Al2 Al+3 0 0 0.3501 0.665 0.0
O3 O-2 0 0 0.0961 1 0.0
Ca2 Ca+2 0.33333 0.16667 0.16667 0.15 0.0
O5 O-2 0.0288 0.0576 0.4994 0.1667 0.0
Ca1 Ca+2 0 0 0.177 0.24 0.0
O2 O-2 0.1562 0.3124 0.0339 1 0.0
