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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/1/52/21/1522107.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_1522107
loop_
_publ_author_name
'Vente, J.F.'
'Battle, P.D.'
_publ_section_title
;
 Structural chemistry and electronic properties of the hexagonal
 perovskites Ba Ir1-x Cox O3-d (x = 0.5, 0.7, 0.8)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              361
_journal_page_last               373
_journal_volume                  152
_journal_year                    2000
_chemical_formula_sum            'Ba Co0.8 Ir0.2 O2.83'
_chemical_name_systematic        'Ba Ir0.2 Co0.8 O2.83'
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            5
_cell_length_a                   5.7179
_cell_length_b                   5.7179
_cell_length_c                   11.9865
_cell_volume                     339.388
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Vente_JSSCBI_2000_1898.cif
_cod_data_source_block           Ba1Co0.8Ir0.2O2.83
_cod_original_cell_volume        339.3877
_cod_original_formula_sum        'Ba1 Co0.8 Ir0.2 O2.83'
_cod_database_code               1522107
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
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
O2 O-2 0.5 0.5 0 0.15 0.0
Ir2 Ir+5 0 0 0.2885 0.246 0.0
Ba3 Ba+2 0.3333 0.6667 0.4129 1 0.0
Co2 Co+3 0 0 0.2885 0.754 0.0
Ba2 Ba+2 0.3333 0.6667 0.7777 1 0.0
O1 O-2 0.3333 0.6667 -0.0072 0.85 0.0
Ir1 Ir+5 0 0 0.5 0.51 0.0
Co3 Co+3 0.3333 0.6667 0.1327 1 0.0
O3 O-2 0.1626 0.8374 0.1955 1 0.0
O4 O-2 0.1514 0.8486 0.6031 1 0.0
Co1 Co+3 0 0 0.5 0.49 0.0
Ba1 Ba+2 0 0 0 1 0.0
