#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002514.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_4002514
loop_
_publ_author_name
'Lambert, S.'
'Leligny, H.'
'Raveau, B.'
'Grebille, D.'
'Pelloquin, D.'
_publ_section_title
;
 Modulated distribution of differently ordered tetrahedral chains inthe
 brownmillerite structure
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              1818
_journal_page_last               1826
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al0.735 Ca2 Co1.265 O5'
_chemical_name_systematic        'Ca2 Co1.265 Al0.735 O5'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2ac'
_symmetry_space_group_name_H-M   'P c a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.509
_cell_length_b                   5.2779
_cell_length_c                   14.703
_cell_volume                     427.504
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Lambert_CMATEX_2002_1116.cif
_cod_data_source_block           Al0.735Ca2Co1.265O5
_cod_original_cell_volume        427.5037
_cod_original_sg_symbol_Hall     '-P 2c 2b (y,-x,z)'
_cod_database_code               4002514
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y,-z
x+1/2,-y,-z+1/2
-x,-y,-z
x,y,-z-1/2
x-1/2,-y,z
-x-1/2,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
Co1 Co+3 0 0.5 0 0.845 0.0
Al1 Al+3 0 0.5 0 0.155 0.0
O3 O-2 0.1299 0.1041 0.25 1 0.0
O2 O-2 -0.0639 0.5 0.1429 1 0.0
Ca1 Ca+2 0.52508 0.5 0.10896 1 0.0
Al2 Al+3 0.4356 0.04692 0.25 0.58 0.0
O1 O-2 0.25 0.25 0.01234 1 0.0
Co2 Co+3 0.4356 0.04692 0.25 0.42 0.0
