#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002806.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_9002806 loop_ _publ_author_name 'Yamanaka T' 'Hirai M' 'Komatsu Y' _publ_section_title ; Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: SrTiO3, x = 1.0 ; _journal_name_full 'American Mineralogist' _journal_page_first 1183 _journal_page_last 1189 _journal_volume 87 _journal_year 2002 _chemical_formula_sum 'O3 Sr Ti' _[local]_cod_chemical_formula_sum_orig 'Sr Ti O3' _chemical_name_mineral Tausonite _symmetry_space_group_name_H-M 'P b n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.5202 _cell_length_b 5.5202 _cell_length_c 7.8067 _cell_volume 237.890 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,y,1/2-z -x,-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sr 0.00000 0.00000 0.25000 0.00608 Ti 0.50000 0.00000 0.00000 0.00507 O1 0.00000 0.50000 0.25000 0.01646 O2 0.75000 0.25000 0.00000 0.02026 _cod_database_code 9002806