#------------------------------------------------------------------------------ #$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $ #$Revision: 77877 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009217.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_9009217 loop_ _publ_author_name 'Murakami, M.' 'Hirose, K.' 'Kawamura, K.' 'Sata, N.' 'Ohishi, Y.' _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 parameters ; _journal_name_full Science _journal_page_first 855 _journal_page_last 858 _journal_volume 304 _journal_year 2004 _chemical_formula_structural MgSiO3 _chemical_formula_sum 'Mg O3 Si' _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 2.456 _cell_length_b 8.042 _cell_length_c 6.093 _cell_volume 120.344 _diffrn_ambient_pressure 1.21e+08 _diffrn_ambient_temperature 300 _exptl_crystal_density_diffrn 5.541 _[local]_cod_chemical_formula_sum_orig 'Mg Si O3' _cod_database_code 9009217 _amcsd_database_code AMCSD#0011571 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