#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1010994.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_1010994 _chemical_name_systematic 'Selenium oxide' _chemical_name_mineral 'Downeyite' _chemical_compound_source 'synthetic' _chemical_formula_structural 'Se O2' _chemical_formula_sum 'O2 Se' _publ_section_title 'The Crystal Structure of Selenium Dioxide' _publ_author_name 'McCullough, J D' _journal_name_full 'Journal of the American Chemical Society' _journal_coden_ASTM JACSAT _journal_volume 59 _journal_year 1937 _journal_page_first 789 _journal_page_last 794 _cell_length_a 8.353(5) _cell_length_b 8.353(5) _cell_length_c 5.051(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 352.4 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P 42/m b c' _symmetry_Int_Tables_number 135 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x,1/2+z' '1/2+x,1/2-y,z' '1/2+y,1/2+x,1/2+z' 'x,y,-z' '-y,x,1/2-z' '1/2+x,1/2-y,-z' '1/2+y,1/2+x,1/2-z' '-x,-y,-z' 'y,-x,1/2-z' '1/2-x,1/2+y,-z' '1/2-y,1/2-x,1/2-z' '-x,-y,z' 'y,-x,1/2+z' '1/2-x,1/2+y,z' '1/2-y,1/2-x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Se4+ 4.000 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 Se1 Se4+ 8 h 0.133(1) 0.207(2) 0. 1. 0 d O1 O2- 8 g 0.358(5) 0.858(5) 0.25 1. 0 d O2 O2- 8 h 0.425(10) 0.32(1) 0. 1. 0 d