#------------------------------------------------------------------------------ #$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $ #$Revision: 720 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1010901.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 _chemical_name_systematic 'Strontium zirconate' _chemical_formula_structural 'Sr Zr O3' _chemical_formula_sum 'O3 Sr Zr' _publ_section_title ; Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO~3~ ; loop_ _publ_author_name 'Zachariasen, W H' _journal_name_full ; Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1: Matematisk- Naturvidenskapelig Klasse ; _journal_coden_ASTM SUNVAQ _journal_volume 1928 _journal_year 1928 _journal_page_first 1 _journal_page_last 165 _cell_length_a 4.094(2) _cell_length_b 4.094(2) _cell_length_c 4.094(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 68.6 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P m -3 m' _symmetry_Int_Tables_number 221 _symmetry_cell_setting cubic 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_type_symbol _atom_type_oxidation_number Sr2+ 2.000 Zr4+ 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 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