data_global _chemical_name_mineral 'Baryte' loop_ _publ_author_name 'Jacobsen S D' 'Smyth J R' 'Swope R J' 'Downs R T' _journal_name_full 'The Canadian Mineralogist' _journal_volume 36 _journal_year 1998 _journal_page_first 1053 _journal_page_last 1060 _publ_section_title ; Rigid-body character of the SO4 groups in celestine, anglesite and barite ; _database_code_amcsd 0005560 _chemical_formula_sum 'Ba S O4' _cell_length_a 7.1540 _cell_length_b 8.8790 _cell_length_c 5.4540 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 346.440 _exptl_crystal_density_diffrn 4.475 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.15842 0.18453 0.25000 S 0.19082 0.43749 0.75000 O1 0.10720 0.58700 0.75000 O2 0.04980 0.31760 0.75000 O3 0.31180 0.41940 0.97040 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 0.01025 0.00843 0.01298 -0.00048 0.00000 0.00000 S 0.00910 0.00840 0.00930 0.00033 0.00000 0.00000 O1 0.02660 0.01310 0.02800 0.01050 0.00000 0.00000 O2 0.01170 0.02090 0.02020 -0.00670 0.00000 0.00000 O3 0.01490 0.01490 0.01030 -0.00200 -0.00280 0.00080