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 = 1373 K ; _database_code_amcsd 0007758 _chemical_formula_sum 'Ca Ti O3' _cell_length_a 5.4750 _cell_length_b 5.4863 _cell_length_c 7.7579 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 233.028 _exptl_crystal_density_diffrn 3.875 _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 1.00000 0.01280 0.25000 0.03926 Ti 0.00000 0.50000 0.00000 0.03293 O1 0.04930 0.49490 0.25000 -0.01267 O2 0.72200 0.28070 0.02540 0.04306