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 = 196 C ; _database_code_amcsd 0009100 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ba C O3' _cell_length_a 5.3190 _cell_length_b 8.9189 _cell_length_c 6.5019 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 308.448 _exptl_crystal_density_diffrn 4.249 _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 0.75630 0.01280 C 0.25000 0.74030 -0.06770 0.04030 O1 0.25000 0.89740 -0.07840 0.04030 O2 0.46830 0.68130 -0.07650 0.04030