data_global _amcsd_formula_title 'BaTiO3' 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 = 170 K ; _database_code_amcsd 0018590 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ba Ti O3' _cell_length_a 4.0041 _cell_length_b 4.0041 _cell_length_c 4.0041 _cell_angle_alpha 89.852 _cell_angle_beta 89.852 _cell_angle_gamma 89.852 _cell_volume 64.196 _exptl_crystal_density_diffrn 6.032 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,z,y' 'z,x,y' 'y,x,z' 'y,z,x' 'z,y,x' 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 -0.00020 Ti 0.48600 0.48600 0.48600 0.00300 O 0.50840 0.50840 0.01850 0.00300 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 -0.00010 -0.00010 -0.00010 -0.00490 -0.00490 -0.00490 Ti 0.00300 0.00300 0.00300 -0.00050 -0.00050 -0.00050 O 0.00410 0.00410 0.00060 0.00040 0.00100 0.00100