data_global _chemical_name_mineral 'Perovskite' loop_ _publ_author_name 'Knight K S' _journal_name_full 'The Canadian Mineralogist' _journal_volume 47 _journal_year 2009 _journal_page_first 381 _journal_page_last 400 _publ_section_title ; Parameterization of the crystal structures of centerosymmetric zone-boundary-tilted perovskites: An analysis in terms of symmetry-adapted basis-vectors of the cubic aristotype phase ; _database_code_amcsd 0006288 _chemical_formula_sum 'Ca Ti O3' _cell_length_a 5.38095 _cell_length_b 5.43710 _cell_length_c 7.64208 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 223.583 _exptl_crystal_density_diffrn 4.039 _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 0.00610 0.53540 0.25000 0.01010 Ti 0.00000 0.00000 0.00000 0.00850 O1 -0.07190 -0.01620 0.25000 0.00920 O2 0.21040 0.28910 0.03720 0.00930