data_global _chemical_name_mineral 'Baryte' loop_ _publ_author_name 'Hill R J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 15 _journal_year 1977 _journal_page_first 522 _journal_page_last 526 _publ_section_title ; A further refinement of the barite structure ; _database_code_amcsd 0005145 _chemical_formula_sum 'Ba S O4' _cell_length_a 8.8842 _cell_length_b 5.4559 _cell_length_c 7.1569 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 346.904 _exptl_crystal_density_diffrn 4.469 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ba 0.18450 0.25000 0.15850 S 0.43730 0.75000 0.19130 O1 0.58900 0.75000 0.10660 O2 0.31830 0.75000 0.05180 O3 0.42040 0.97000 0.31160 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 0.00920 0.01297 0.00986 0.00000 -0.00097 0.00000 S 0.01040 0.01312 0.00856 0.00000 0.00097 0.00000 O1 0.01160 0.02624 0.02880 0.00000 0.00483 0.00000 O2 0.02799 0.02971 0.01401 0.00000 -0.00548 0.00000 O3 0.01400 0.01463 0.01246 0.00368 -0.00097 -0.00218