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 = 210 K ; _database_code_amcsd 0018593 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ba Ti O3' _cell_length_a 3.9806 _cell_length_b 5.6710 _cell_length_c 5.6904 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 128.455 _exptl_crystal_density_diffrn 6.029 _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 0.00120 Ti 0.50000 0.00000 0.51430 0.00510 O1 0.00000 0.00000 0.48900 0.00550 O2 0.50000 0.25610 0.24833 0.00310 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 0.00320 0.01040 0.01010 0.00000 0.00000 0.00000 Ti 0.00310 0.00490 0.00730 0.00000 0.00000 0.00000 O1 0.00650 0.00320 0.00680 0.00000 0.00000 0.00000 O2 0.00220 0.00060 0.00640 0.00000 0.00000 0.00230