#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009217.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_9009217 _chemical_name 'MgSiO3' loop_ _publ_author_name 'Murakami M' 'Hirose K' 'Kawamura K' 'Sata N' 'Ohishi Y' _journal_name_full "Science" _journal_volume 304 _journal_year 2004 _journal_page_first 855 _journal_page_last 858 _publ_section_title ; Post-perovskite phase transition in MgSiO3 Sample: P = 121 GPa, T = 300 K Note: CaIrO3-type structure from ab initio calculations using observed cell par ; _chemical_formula_sum 'Mg Si O3' _cell_length_a 2.456 _cell_length_b 8.042 _cell_length_c 6.093 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 120.344 _symmetry_space_group_name_H-M 'C m c m' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mg 0.00000 0.25300 0.25000 Si 0.00000 0.00000 0.00000 O1 0.00000 0.92300 0.25000 O2 0.00000 0.63100 0.43600