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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/40/4124001.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_4124001
loop_
_publ_author_name
'Cheng Jinguang'
'Alonso, J.A.'
'Suard, E.'
'Goodenough, J.B.'
'Zhou Jianshi'
_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           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.27
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.0046
_cell_length_b                   5.75362
_cell_length_c                   15.1839
_cell_volume                     850.689
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            ChengJinguang_JACSAT_2009_1732.cif
_cod_data_source_block           Ba1Ir1O3
_cod_original_cell_volume        850.6886
_cod_original_formula_sum        'Ba1 Ir1 O3'
_cod_database_code               4124001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,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
Ir2 Ir+4 0 0 0 1 0.0
Ba1 Ba+2 0.7757 0 0.2491 1 0.0
O5 O-2 0.386 0.24 0.4038 1 0.0
O6 O-2 0.662 0 0.424 1 0.0
Ba2 Ba+2 0.3689 0 0.0733 1 0.0
O2 O-2 0.051 0.264 0.2608 1 0.0
O3 O-2 0.879 0 0.099 1 0.0
O4 O-2 0.123 0.272 0.079 1 0.0
Ir4 Ir+4 0.5 0 0.5 1 0.0
Ir3 Ir+4 0.4658 0 0.32206 1 0.0
O1 O-2 0.301 0 0.229 1 0.0
Ir1 Ir+4 0.0863 0 0.1766 1 0.0
Ba3 Ba+2 0.1521 0 0.4239 1 0.0
