data_global _chemical_name_mineral 'Witherite' loop_ _publ_author_name 'Holl C M' 'Smyth J R' 'Laustsen H M S' 'Jacobsen S D' 'Downs R T' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 27 _journal_year 2000 _journal_page_first 467 _journal_page_last 473 _publ_section_title ; Compression of witherite to 8 GPa and the crystal structure of BaCO3 II Sample: P = 3.94 GPa ; _database_code_amcsd 0008424 _chemical_formula_sum 'Ba C O3' _cell_length_a 5.274 _cell_length_b 8.838 _cell_length_c 6.060 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 282.466 _exptl_crystal_density_diffrn 4.640 _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 _atom_site_U_iso_or_equiv Ba 0.25000 0.41650 0.75590 0.01100 C 0.25000 0.75200 0.90500 0.01700 O1 0.25000 0.90100 0.89400 0.01400 O2 0.46100 0.67800 0.91000 0.01200