data_global _chemical_name_mineral 'Perovskite' loop_ _publ_author_name 'Yamanaka T' 'Hirai M' 'Komatsu Y' _journal_name_full 'American Mineralogist' _journal_volume 87 _journal_year 2002 _journal_page_first 1183 _journal_page_last 1189 _publ_section_title ; Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: Ca.5Sr.5TiO3, x = 0.5 ; _database_code_amcsd 0002892 _chemical_formula_sum '(Ca.5 Sr.5) Ti O3' _cell_length_a 5.4677 _cell_length_b 5.4713 _cell_length_c 7.7390 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 231.516 _exptl_crystal_density_diffrn 4.583 _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_occupancy _atom_site_U_iso_or_equiv Ca 0.99710 0.00800 0.25000 0.50000 0.00975 Sr 0.99710 0.00800 0.25000 0.50000 0.00975 Ti 0.50000 0.00000 0.00000 1.00000 0.00912 O1 0.02500 0.49600 0.25000 1.00000 0.01520 O2 0.73000 0.26900 0.02500 1.00000 0.02280