data_global _chemical_name_mineral 'Witherite' loop_ _publ_author_name 'Ye Y' 'Smyth J R' 'Boni P' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 707 _journal_page_last 712 _publ_section_title ; Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 300 K ; _database_code_amcsd 0018857 _chemical_compound_source 'Hexham, Northumberland, England' _chemical_formula_sum '(Ba.981 Sr.019) C O3' _cell_length_a 5.3193 _cell_length_b 8.9056 _cell_length_c 6.4353 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 304.850 _exptl_crystal_density_diffrn 4.279 _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_occupancy _atom_site_U_iso_or_equiv Ba 0.25000 0.41631 0.75452 0.98100 0.01450 Sr 0.25000 0.41631 0.75452 0.01900 0.01450 C 0.25000 0.75700 -0.07920 1.00000 0.01900 O1 0.25000 0.90110 -0.08860 1.00000 0.02120 O2 0.46110 0.68400 -0.08270 1.00000 0.01940 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 0.01580 0.01270 0.01500 0.00000 0.00000 0.00040 Sr 0.01580 0.01270 0.01500 0.00000 0.00000 0.00040 C 0.02800 0.01400 0.01300 0.00000 0.00000 -0.00200 O1 0.02500 0.01500 0.02300 0.00000 0.00000 0.00100 O2 0.01500 0.01900 0.02400 0.00100 0.00000 0.00000