#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010901.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_1010901 loop_ _publ_author_name 'Zachariasen, W H' _publ_section_title ; Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO~3~ ; _journal_coden_ASTM SUNVAQ _journal_name_full ; Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk- Naturvidenskapelig Klasse ; _journal_page_first 1 _journal_page_last 165 _journal_volume 1928 _journal_year 1928 _chemical_formula_structural 'Sr Zr O3' _chemical_formula_sum 'O3 Sr Zr' _chemical_name_systematic 'Strontium zirconate' _space_group_IT_number 221 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 4.094(2) _cell_length_b 4.094(2) _cell_length_c 4.094(2) _cell_volume 68.6 _cod_database_code 1010901 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,z,x z,x,y x,z,y y,x,z z,y,x x,-y,-z y,-z,-x z,-x,-y x,-z,-y y,-x,-z z,-y,-x -x,y,-z -y,z,-x -z,x,-y -x,z,-y -y,x,-z -z,y,-x -x,-y,z -y,-z,x -z,-x,y -x,-z,y -y,-x,z -z,-y,x -x,-y,-z -y,-z,-x -z,-x,-y -x,-z,-y -y,-x,-z -z,-y,-x -x,y,z -y,z,x -z,x,y -x,z,y -y,x,z -z,y,x x,-y,z y,-z,x z,-x,y x,-z,y y,-x,z z,-y,x x,y,-z y,z,-x z,x,-y x,z,-y y,x,-z z,y,-x 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 Sr1 Sr2+ 1 a 0. 0. 0. 1. 0 d Zr1 Zr4+ 1 b 0.5 0.5 0.5 1. 0 d O1 O2- 3 d 0. 0. 0.5 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Zr4+ 4.000 O2- -2.000