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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/4/12/40/4124002.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_4124002
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 O2.94'
_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                 119.231
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   9.9554
_cell_length_b                   5.7434
_cell_length_c                   13.8049
_cell_volume                     688.819
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            ChengJinguang_JACSAT_2009_1733.cif
_cod_data_source_block           Ba1Ir1O2.94
_cod_original_formula_sum        'Ba1 Ir1 O2.94'
_cod_database_code               4124002
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
O1 O-2 0.053 0.721 0.7002 1 0.0
O6 O-2 0.75 0.75 0.5 1 0.0
Ba1 Ba+2 0.5 0.5 0.5 1 0.0
O2 O-2 -0.0093 -0.771 0.1085 0.923 0.0
O5 O-2 0.5 0 0.5 1 0.0
O3 O-2 0.703 0 0.303 1 0.0
Ba2 Ba+2 -0.191 0 0.7139 1 0.0
Ba3 Ba+2 -0.247 0.5 0.8886 1 0.0
Ir1 Ir+4 0 0 0 1 0.0
O4 O-2 0.217 0 0.0607 1 0.0
Ir3 Ir+4 -0.6046 0 0.592 1 0.0
Ir2 Ir+3 -0.4529 0 0.8215 1 0.0
