#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000037.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_Barite _chemical_name_systematic 'Barium sulfate' _chemical_name_mineral 'Barite' _chemical_compound_source ; from Cow Green Mine, Teesdale, Durham, England ; _chemical_formula_structural 'Ba S O4' _chemical_formula_sum 'Ba O4 S' _publ_section_title ; A Refinement of the Structure of Barite ; loop_ _publ_author_name 'Colville, A A' 'Staudhammer, K' _journal_name_full 'American Mineralogist' _journal_coden_ASTM AMMIAY _journal_volume 52 _journal_year 1967 _journal_page_first 1877 _journal_page_last 1880 _cell_length_a 8.884(4) _cell_length_b 5.458(3) _cell_length_c 7.153(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 346.8 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 S6+ 6.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ba1 Ba2+ 4 c 0.1846(1) 0.25 0.1581(1) 1. 0 d S1 S6+ 4 c 0.4370(2) 0.75 0.1914(3) 1. 0 d O1 O2- 4 c 0.5878(6) 0.75 0.1062(10) 1. 0 d O2 O2- 4 c 0.3192(6) 0.75 0.0515(10) 1. 0 d O3 O2- 8 d 0.4186(4) 0.9702(5) 0.3190(7) 1. 0 d _refine_ls_R_factor_all 0.051