data_global
_amcsd_formula_title 'CaIrO3'
loop_
_publ_author_name
'Martin C D'
'Smith R I'
'Marshall W G'
'Parise J B'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 1912
_journal_page_last 1918
_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: P = 7.95 GPa
;
_database_code_amcsd 0004486
_chemical_formula_sum 'Ca Ir O3'
_cell_length_a 3.1084
_cell_length_b 9.6931
_cell_length_c 7.2280
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 217.780
_exptl_crystal_density_diffrn      8.549
_symmetry_space_group_name_H-M 'C m c m'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.00000   0.24880   0.25000   0.00830
Ir   0.00000   0.00000   0.00000   0.01260
O1   0.00000   0.92346   0.25000   0.01250
O2   0.00000   0.62897   0.05080   0.01030