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: X4P1, P = 8.68 GPa ; _database_code_amcsd 0008756 _chemical_formula_sum 'Si O2' _cell_length_a 6.8886 _cell_length_b 12.1377 _cell_length_c 7.0625 _cell_angle_alpha 90 _cell_angle_beta 120.962 _cell_angle_gamma 90 _cell_volume 506.366 _exptl_crystal_density_diffrn 3.153 _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 0.13470 0.11137 0.06850 0.00469 Si2 0.50920 0.15646 0.54632 0.00532 O1 0.00000 0.00000 0.00000 0.01102 O2 0.50000 0.10470 0.75000 0.00836 O3 0.24500 0.13330 0.91980 0.00811 O4 0.32280 0.09946 0.32390 0.00950 O5 0.03320 0.21241 0.46890 0.00798 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 0.00619 0.00403 0.00483 -0.00036 0.00344 -0.00045 Si2 0.00813 0.00485 0.00465 -0.00022 0.00435 -0.00019 O1 0.02298 0.00000 0.01152 -0.00036 0.01033 0.00074 O2 0.01768 0.00522 0.00743 0.00000 0.00979 0.00000 O3 0.00654 0.01269 0.00687 -0.00036 0.00471 -0.00074 O4 0.01167 0.00821 0.00855 -0.00145 0.00507 -0.00186 O5 0.01008 0.00448 0.01226 0.00036 0.00797 0.00037