#------------------------------------------------------------------------------ #$Date: 2017-01-25 15:07:12 +0200 (Wed, 25 Jan 2017) $ #$Revision: 190904 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/47/1544731.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_1544731 loop_ _publ_author_name 'Sugiyama, M.' 'Endo, S.' 'Koto, K.' _publ_section_title ; The crystal structure of stishovite under pressure up to 6 GPa :Sample at 1 bar ; _journal_name_full 'Mineralogical Journal' _journal_page_first 455 _journal_page_last 466 _journal_volume 13 _journal_year 1987 _chemical_formula_sum 'O2 Si' _chemical_name_common SiO2 _chemical_name_mineral 'stishovite at 1bar' _space_group_IT_number 136 _diffrn_ambient_pressure 100 _space_group_name_H-M_alt 'P 42/m n m' _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.1797(2) _cell_length_b 4.1797(2) _cell_length_c 2.6669(1) _cell_volume 46.590(4) _cod_data_source_file stishovite-1bar.cif _cod_data_source_block stishovite_at_1bar _cod_original_formula_sum 'Si O2' _cod_database_code 1544731 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z' 'x, y, -z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+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+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'y, x, -z' '-y, -x, z' '-y, -x, -z' 'y, x, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Si 1.0 0.000000 0.000000 0.000000 Biso 0.171868 Si O 1.0 0.30613(7) 0.30613(7) 0.000000 Biso 0.245390 O 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 Si 0.04525 0.04525 0.03841 0.00227 0.00000 0.00000 O 0.06464 0.06464 0.05477 -0.01922 0.00000 0.00000