#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/22/7222231.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_7222231
loop_
_publ_author_name
'Wright, A.J.'
'Palmer, H.M.'
'Anderson, P.A.'
'Greaves, C.'
_publ_section_title
;
 Structures and magnetic ordering in the brownmillerite phases, Sr2 Mn Ga
 O5 and Ca2 Mn Al O5
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              978
_journal_page_last               982
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'Al Ca2 Mn O5'
_chemical_name_systematic        'Ca2 (Mn Al O5)'
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I 2 -2b'
_symmetry_space_group_name_H-M   'I b m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.46258
_cell_length_b                   14.9533
_cell_length_c                   5.23135
_cell_volume                     427.315
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Wright_JMACEP_2002_1163.cif
_cod_data_source_block           Al1Ca2Mn1O5
_cod_original_cell_volume        427.3155
_cod_original_sg_symbol_Hall     'I 2 -2a (y,-x,z)'
_cod_original_formula_sum        'Al1 Ca2 Mn1 O5'
_cod_database_code               7222231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y+1/2,z
-x,y+1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1,z+1/2
-x+1/2,y+1,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 0.2479 0.01151 0.2496 1 0.0
Al1 Al+3 0.0732 0.25 0.0415 1 0.0
Mn1 Mn+3 0 0 0 1 0.0
Ca1 Ca+2 0.5266 0.11181 0.0069 1 0.0
O2 O-2 -0.0664 0.14807 -0.029 1 0.0
O3 O-2 0.362 0.25 0.8785 1 0.0
