data_global _chemical_name_mineral 'Witherite' loop_ _publ_author_name 'Antao S M' 'Hassan I' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 34 _journal_year 2007 _journal_page_first 573 _journal_page_last 580 _publ_section_title ; BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase transition at 811 C Sample: T = 777 C ; _database_code_amcsd 0009107 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ba C O3' _cell_length_a 5.3338 _cell_length_b 8.9403 _cell_length_c 6.7252 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 320.696 _exptl_crystal_density_diffrn 4.087 _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 0.41610 0.75500 0.03780 C 0.25000 0.74640 -0.05910 0.08850 O1 0.25000 0.89650 -0.07370 0.08850 O2 0.46220 0.68210 -0.07590 0.08850