#------------------------------------------------------------------------------ #$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $ #$Revision: 77877 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009218.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_9009218 loop_ _publ_author_name 'Kuwayama, Y.' 'Hirose, K.' 'Sata, N.' 'Ohishi, Y.' _publ_section_title ; The pyrite-type high-pressure form of silica Sample: P = 271 GPa, T = 300 K ; _journal_name_full Science _journal_page_first 923 _journal_page_last 925 _journal_volume 309 _journal_year 2005 _chemical_formula_structural SiO2 _chemical_formula_sum 'O2 Si' _space_group_IT_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 3.9299 _cell_length_b 3.9299 _cell_length_c 3.9299 _cell_volume 60.694 _diffrn_ambient_pressure 2.71e+08 _diffrn_ambient_temperature 300 _exptl_crystal_density_diffrn 6.575 _[local]_cod_cif_authors_sg_H-M 'P a 3' _[local]_cod_chemical_formula_sum_orig 'Si O2' _cod_database_code 9009218 _amcsd_database_code AMCSD#0011572 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+z,x,1/2-y z,1/2-x,1/2+y 1/2-z,1/2+x,y -z,-x,-y 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x -y,1/2+z,1/2-x y,z,x x,1/2-y,1/2+z 1/2-x,1/2+y,z 1/2+x,y,1/2-z -x,-y,-z 1/2-z,-x,1/2+y -z,1/2+x,1/2-y 1/2+z,1/2-x,-y z,x,y 1/2-y,1/2+z,x 1/2+y,z,1/2-x y,1/2-z,1/2+x -y,-z,-x -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si 0.00000 0.00000 0.00000 0.00469 O 0.34840 0.34840 0.34840 0.01874