#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1010526.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_1010526 _chemical_name_systematic 'Beryllium oxide' _chemical_formula_structural 'Be O' _chemical_formula_sum 'Be O' _publ_section_title 'Ueber die Kristallstruktur von Be O' _publ_author_name 'Zachariasen, W H' _journal_name_full 'Norsk Geologisk Tidsskrift' _journal_coden_ASTM NOGTAO _journal_volume 8 _journal_year 1925 _journal_page_first 189 _journal_page_last 200 _cell_length_a 2.694 _cell_length_b 2.694 _cell_length_c 4.393 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 27.6 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'y-x,y,z' 'x,x-y,z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' 'y,x,1/2+z' 'x-y,-y,1/2+z' '-x,y-x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Be2+ 2.000 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 Be1 Be2+ 2 b 0.3333 0.6667 0.5 1. 0 d O1 O2- 2 b 0.3333 0.6667 0.875 1. 0 d