data_global _chemical_name_mineral 'Coesite' loop_ _publ_author_name 'Angel R J' 'Shaw C S J' 'Gibbs G V' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 30 _journal_year 2003 _journal_page_first 167 _journal_page_last 176 _publ_section_title ; Compression mechanisms of coesite Sample: X1P8, P = 2.248 GPa ; _database_code_amcsd 0008748 _chemical_formula_sum 'Si O2' _cell_length_a 7.0666 _cell_length_b 12.3049 _cell_length_c 7.1462 _cell_angle_alpha 90 _cell_angle_beta 120.54 _cell_angle_gamma 90 _cell_volume 535.187 _exptl_crystal_density_diffrn 2.983 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si1 0.13863 0.10913 0.07124 0.00608 Si2 0.50784 0.15750 0.54297 0.00608 O1 0.00000 0.00000 0.00000 0.01026 O2 0.50000 0.11280 0.75000 0.00874 O3 0.25990 0.12660 0.93490 0.00899 O4 0.31420 0.10230 0.32650 0.00988 O5 0.02260 0.21170 0.47490 0.00887 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 Si1 0.00621 0.00729 0.00480 -0.00163 0.00288 -0.00111 Si2 0.00672 0.00752 0.00499 0.00015 0.00345 -0.00008 O1 0.01088 0.00384 0.01209 -0.00531 0.00304 -0.00345 O2 0.00995 0.00844 0.00729 0.00000 0.00418 0.00000 O3 0.00901 0.00690 0.01209 -0.00266 0.00607 -0.00192 O4 0.01107 0.00844 0.00691 -0.00190 0.00209 -0.00384 O5 0.00995 0.00307 0.01343 0.00000 0.00569 0.00077