#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/40/4124003.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_4124003
loop_
_publ_author_name
'Cheng Jinguang'
'Alonso, J.A.'
'Zhou Jianshi'
'Suard, E.'
'Goodenough, J.B.'
_publ_section_title
;
 A new perovskite polytype in the high-pressure sequence of Ba Ir O3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7461
_journal_page_last               7469
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Ba Ir O3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.319
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   5.7483
_cell_length_b                   9.939
_cell_length_c                   14.3582
_cell_volume                     820.100
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            ChengJinguang_JACSAT_2009_1734.cif
_cod_data_source_block           Ba1Ir1O3
_cod_original_cell_volume        820.1004
_cod_original_formula_sum        'Ba1 Ir1 O3'
_cod_database_code               4124003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,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
Ba1 Ba+2 0 -0.0052 0.25 1 0.0
O1 O-2 0 0.499 0.25 1 0.0
Ba2 Ba+2 0.0078 0.3349 0.0912 1 0.0
Ir2 Ir+4 0.9936 0.3323 0.8442 1 0.0
O4 O-2 0.286 0.087 0.049 1 0.0
O2 O-2 0.218 0.239 0.2427 1 0.0
Ir1 Ir+4 0 0 0 1 0.0
O3 O-2 0.036 0.846 0.0852 1 0.0
O5 O-2 0.809 0.09 0.103 1 0.0
