data_global
_chemical_name_mineral 'Perovskite'
loop_
_publ_author_name
'Liu X'
'Liebermann R C'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 20 
_journal_year 1993
_journal_page_first 171
_journal_page_last 175
_publ_section_title
;
 X-ray powder diffraction study of CaTiO3 perovskite
 at high temperatures
 Sample: T = 298 K
;
_database_code_amcsd 0007754
_chemical_formula_sum 'Ca Ti O3'
_cell_length_a 5.3785
_cell_length_b 5.4419
_cell_length_c 7.6400
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 223.617
_exptl_crystal_density_diffrn      4.038
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-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   0.99280   0.03300   0.25000   0.01646
Ti   0.00000   0.50000   0.00000   0.00760
O1   0.07220   0.48930   0.25000   0.00760
O2   0.71740   0.28420   0.03460   0.00887