#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/68/9006863.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_9006863 loop_ _publ_author_name 'Mitchell, R. H.' 'Chakhmouradian, A. R.' 'Woodward, P. M.' _publ_section_title ; Crystal chemistry of perovskite-type compounds in the tausonite-loparite series, (Sr1-2xNaxLax)TiO3 Sample: synchrotron XRD data ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 583 _journal_page_last 589 _journal_volume 27 _journal_year 2000 _chemical_formula_sum 'La0.25 Na0.25 O3 Sr0.5 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 5.49755 _cell_length_b 5.49755 _cell_length_c 7.78810 _cell_volume 235.380 _exptl_crystal_density_diffrn 5.084 _[local]_cod_chemical_formula_sum_orig '(Sr.5 Na.25 La.25) Ti O3' _cod_database_code 9006863 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 SrA 0.00000 0.50000 0.25000 0.50000 0.00355 NaA 0.00000 0.50000 0.25000 0.25000 0.00355 LaA 0.00000 0.50000 0.25000 0.25000 0.00355 Ti 0.00000 0.00000 0.00000 1.00000 0.00279 O1 0.00000 0.00000 0.25000 1.00000 0.00329 O2 0.22480 0.72480 0.00000 1.00000 0.00329 _journal_paper_doi 10.1007/s002690000103