#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/40/4124004.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_4124004
loop_
_publ_author_name
'Cheng Jinguang'
'Alonso, J.A.'
'Suard, E.'
'Zhou Jianshi'
'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           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0611
_cell_length_b                   4.0611
_cell_length_c                   4.0611
_cell_volume                     66.978
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            ChengJinguang_JACSAT_2009_1768.cif
_cod_data_source_block           Ba1Ir1O3
_cod_original_cell_volume        66.97783
_cod_original_formula_sum        'Ba1 Ir1 O3'
_cod_database_code               4124004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
z,x,y
-x,z,y
-z,-x,y
x,-z,y
z,-x,-y
x,z,-y
-z,x,-y
-x,-z,-y
y,z,x
y,-z,-x
z,y,-x
-y,z,-x
-z,-y,-x
-y,-z,x
z,-y,x
-z,y,x
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
-z,-x,-y
x,-z,-y
z,x,-y
-x,z,-y
-z,x,y
-x,-z,y
z,-x,y
x,z,y
-y,-z,-x
-y,z,x
-z,-y,x
y,-z,x
z,y,x
y,z,-x
-z,y,-x
z,-y,-x
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 0.5 0.5 0.5 1 0.0
Ir1 Ir+4 0 0 0 1 0.0
O1 O-2 0 0.5 0 1 0.0
