#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002805.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9002805 loop_ _publ_author_name 'Yamanaka, T.' 'Hirai, M.' 'Komatsu, Y.' _publ_section_title ; Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: Ca.35Sr.65TiO3, x = 0.65 ; _journal_name_full 'American Mineralogist' _journal_page_first 1183 _journal_page_last 1189 _journal_volume 87 _journal_year 2002 _chemical_formula_sum 'Ca0.35 O3 Sr0.65 Ti' _chemical_name_mineral Tausonite _space_group_IT_number 140 _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 5.4801 _cell_length_b 5.4801 _cell_length_c 7.7619 _cell_volume 233.101 _exptl_crystal_density_diffrn 4.755 _cod_original_formula_sum '(Ca.35 Sr.65) Ti O3' _cod_database_code 9002805 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2+z -y,-x,1/2+z 1/2-y,1/2-x,+z y,x,1/2-z 1/2+y,1/2+x,-z y,-x,-z 1/2+y,1/2-x,1/2-z -y,x,z 1/2-y,1/2+x,1/2+z x,-y,1/2+z 1/2+x,1/2-y,+z -x,y,1/2-z 1/2-x,1/2+y,-z x,y,-z 1/2+x,1/2+y,1/2-z -x,-y,z 1/2-x,1/2-y,1/2+z y,x,1/2+z 1/2+y,1/2+x,+z -y,-x,1/2-z 1/2-y,1/2-x,-z -y,x,-z 1/2-y,1/2+x,1/2-z y,-x,z 1/2+y,1/2-x,1/2+z -x,y,1/2+z 1/2-x,1/2+y,+z x,-y,1/2-z 1/2+x,1/2-y,-z -x,-y,-z 1/2-x,1/2-y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ca 0.00000 0.50000 0.25000 0.35000 0.00823 Sr 0.00000 0.50000 0.25000 0.65000 0.00823 Ti 0.00000 0.00000 0.00000 1.00000 0.00836 O1 0.00000 0.00000 0.25000 1.00000 0.02026 O2 0.77600 0.27600 0.00000 1.00000 0.02153