data_global _chemical_name_mineral 'Barioperovskite' loop_ _publ_author_name 'Kwei G H' 'Lawson A C' 'Billinge S J L' 'Cheong S W' _journal_name_full 'Journal of Physical Chemistry' _journal_volume 97 _journal_year 1993 _journal_page_first 2368 _journal_page_last 2377 _publ_section_title ; Structures of the ferroelectric phases of barium titanate Note: T = 270 K ; _database_code_amcsd 0018596 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ba Ti O3' _cell_length_a 3.9874 _cell_length_b 5.6751 _cell_length_c 5.6901 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 128.761 _exptl_crystal_density_diffrn 6.015 _symmetry_space_group_name_H-M 'A m m 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' 'x,-y,z' 'x,1/2-y,1/2+z' '-x,y,z' '-x,1/2+y,1/2+z' '-x,-y,z' '-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0.00000 0.00000 0.00000 0.00180 Ti 0.50000 0.00000 0.51690 0.00340 O1 0.00000 0.00000 0.40100 0.00540 O2 0.50000 0.25600 0.24860 0.00380 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba 0.00490 0.01060 0.01000 0.00000 0.00000 0.00000 Ti 0.00260 0.00420 0.00350 0.00000 0.00000 0.00000 O1 0.00470 0.00600 0.00550 0.00000 0.00000 0.00000 O2 0.00270 0.00250 0.00630 0.00000 0.00000 0.00310