#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002807.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_9002807 loop_ _publ_author_name 'Yamanaka, T.' 'Hirai, M.' 'Komatsu, Y.' _publ_section_title ; Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure Sample: P = 4.1 GPa, Ca.35Sr.65TiO3 ; _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 62 _symmetry_space_group_name_Hall '-P 2c 2ab' _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 5.423 _cell_length_b 5.420 _cell_length_c 7.647 _cell_volume 224.766 _diffrn_ambient_pressure 4.1e+06 _exptl_crystal_density_diffrn 4.931 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_2895' _[local]_cod_chemical_formula_sum_orig '(Ca.35 Sr.65) Ti O3' _cod_database_code 9002807 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_occupancy _atom_site_U_iso_or_equiv Ca 0.96900 0.02400 0.25000 0.35000 0.00963 Sr 0.96900 0.02400 0.25000 0.65000 0.00963 Ti 0.00000 0.50000 0.00000 1.00000 0.00785 O1 0.03500 0.52700 0.25000 1.00000 0.01811 O2 0.76500 0.24300 0.01100 1.00000 0.01672