#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015771.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_9015771 loop_ _publ_author_name 'Zhao, J.' 'Ross, N. L.' 'Angel, R. J.' _publ_section_title ; Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from single-crystal X-ray diffraction Note: P = 2.61 GPa ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 299 _journal_page_last 305 _journal_paper_doi 10.1007/s00269-004-0391-1 _journal_volume 31 _journal_year 2004 _chemical_compound_source Synthetic _chemical_formula_sum 'Ca O3 Sn' _chemical_name_mineral Megawite _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 5.4824 _cell_length_b 5.6384 _cell_length_c 7.8387 _cell_volume 242.310 _database_code_amcsd 0018608 _exptl_crystal_density_diffrn 5.668 _cod_original_formula_sum 'Ca Sn O3' _cod_database_code 9015771 loop_ _space_group_symop_operation_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_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca 0.00655 0.00644 0.00707 0.00045 0.00000 0.00000 Sn 0.00362 0.00417 0.00308 0.00005 0.00002 0.00011 O1 0.00944 0.00709 0.00187 0.00047 0.00000 0.00000 O2 0.00761 0.00548 0.00809 -0.00313 0.00022 -0.00157 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca -0.01290 0.05150 0.25000 0.00665 Sn 0.00000 0.50000 0.50000 0.00363 O1 0.10040 0.46330 0.25000 0.00621 O2 0.69770 0.29830 0.05260 0.00722