#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000037.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_1000037 loop_ _publ_author_name 'Colville, A A' 'Staudhammer, K' _publ_section_title ; A Refinement of the Structure of Barite ; _journal_coden_ASTM AMMIAY _journal_name_full 'American Mineralogist' _journal_page_first 1877 _journal_page_last 1880 _journal_volume 52 _journal_year 1967 _chemical_compound_source ; from Cow Green Mine, Teesdale, Durham, England ; _chemical_formula_structural 'Ba S O4' _chemical_formula_sum 'Ba O4 S' _chemical_name_mineral Barite _chemical_name_systematic 'Barium sulfate' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.884(4) _cell_length_b 5.458(3) _cell_length_c 7.153(3) _cell_volume 346.8 _refine_ls_R_factor_all 0.051 _cod_database_code 1000037 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_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 loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 S6+ 6.000 O2- -2.000