data_global _chemical_name_mineral 'Witherite' loop_ _publ_author_name 'de Villiers J P R' _journal_name_full 'American Mineralogist' _journal_volume 56 _journal_year 1971 _journal_page_first 758 _journal_page_last 767 _publ_section_title ; Crystal structures of aragonite, strontianite, and witherite ; _database_code_amcsd 235 _chemical_formula_sum 'Ba C O3' _cell_length_a 5.3126 _cell_length_b 8.8958 _cell_length_c 6.4284 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 303.805 _exptl_crystal_density_diffrn 4.314 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.25 0.4163 1.7549 C 0.25 0.757 -0.081 O1 0.25 0.9011 -0.0878 O2 0.4595 0.6839 -0.079 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 0.00691 0.0073 0.00335 0.0 0.0 -0.00029 C 0.00729 0.00922 0.02596 0.0 0.0 0.00464 O1 0.0153 0.00802 0.02219 0.0 0.0 -0.00145 O2 0.01029 0.01082 0.01696 0.00168 -0.00173 0.00174