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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/9/01/03/9010354.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_9010354
loop_
_publ_author_name
'Martin, C. D.'
'Smith, R. I.'
'Marshall, W. G.'
'Parise, J. B.'
_publ_section_title
;
 High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3
 post-perovskite investigated with time-of-flight neutron powder diffraction
 Note: Ca(z) and O(y) changed to match normal structure
 Sample: T = 2.0 K, P = 1 bar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1912
_journal_page_last               1918
_journal_paper_doi               10.2138/am.2007.2585
_journal_volume                  92
_journal_year                    2007
_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                   3.13451
_cell_length_b                   9.87568
_cell_length_c                   7.29518
_cell_formula_units_Z            4
_cell_volume                     225.825
_database_code_amcsd             0004476
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      2
_exptl_crystal_density_diffrn    8.244
_cod_database_code               9010354
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.25019 0.25000 0.00185
Ir 0.00000 0.00000 0.00000 0.00113
O1 0.00000 0.92541 0.25000 0.00217
O2 0.00000 0.62692 0.05064 0.00192
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004476
