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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010481.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9010481
loop_
_publ_author_name
'Sugahara, M.'
'Yoshiasa, A.'
'Yoneda, A.'
'Hashimoto, T.'
'Sakai, S.'
'Okube, M.'
'Nakatsuka, A.'
'Ohtaka, O.'
_publ_section_title
;
 Single-crystal X-ray diffraction study of CaIrO3
 Note: post-perovskite structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1148
_journal_page_last               1152
_journal_paper_doi               10.2138/am.2008.2701
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaIrO3
_chemical_formula_sum            'Ca Ir O3'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.1472
_cell_length_b                   9.8655
_cell_length_c                   7.3018
_cell_formula_units_Z            4
_cell_volume                     226.711
_database_code_amcsd             0004613
_exptl_crystal_density_diffrn    8.212
_cod_database_code               9010481
_amcsd_formula_title             CaIrO3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00270 0.00800 0.00450 0.00000 0.00000 0.00000
Ir 0.00260 0.00624 0.00330 0.00000 0.00000 0.00400
O1 0.01150 0.00420 0.01080 0.00000 0.00000 0.00000
O2 0.01110 0.00760 0.01130 0.00000 0.00000 -0.00290
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.74920 0.25000 0.00507
Ir 0.00000 0.00000 0.00000 0.00405
O1 0.00000 0.07790 0.25000 0.00887
O2 0.00000 0.36580 0.44520 0.01001
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004613
