data_global _chemical_name_mineral 'Coesite' loop_ _publ_author_name 'Kirfe A' 'Will G' 'Arndt J' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 149 _journal_year 1979 _journal_page_first 315 _journal_page_last 326 _publ_section_title ; A new phase of coesite SiO2 Note: this is a synthetic, twinned crystal of a typical coesite, it is not really a new phase ; _database_code_amcsd 0010809 _chemical_formula_sum 'Si O2' _cell_length_a 7.148 _cell_length_b 12.334 _cell_length_c 7.112 _cell_angle_alpha 90 _cell_angle_beta 120.30 _cell_angle_gamma 90 _cell_volume 541.365 _exptl_crystal_density_diffrn 2.949 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 0.32240 0.35850 0.39100 Si2 0.68640 0.35820 0.11060 Si3 0.78740 0.40860 0.74320 Si4 0.21900 0.40740 0.75620 O1 0.24980 0.25150 0.24860 O2 0.00390 0.36620 0.75200 O3 0.23510 0.35480 0.56090 O4 0.57910 0.37260 0.51440 O5 0.78650 0.46480 0.26810 O6 0.20830 0.45810 0.23340 O7 0.42750 0.37380 -0.01840 O8 0.77000 0.35300 -0.05970 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 0.00660 0.00350 0.00700 -0.00090 0.00320 -0.00140 Si2 0.00490 0.00160 0.00660 -0.00010 0.00400 0.00090 Si3 0.00960 0.00420 0.01050 0.00040 0.00790 0.00060 Si4 0.00270 0.00140 0.00390 0.00040 0.00640 0.00010 O1 0.01310 0.00300 0.01080 -0.00150 0.00630 -0.00280 O2 0.00660 0.00690 0.01240 -0.00250 0.00610 -0.00230 O3 0.01160 0.01150 0.00630 -0.00160 0.00580 -0.00530 O4 0.00670 0.00900 0.01270 -0.00240 0.00580 -0.00450 O5 0.00960 0.00200 0.00820 0.00000 0.00520 -0.00110 O6 0.01640 0.00260 0.01550 0.00150 0.00630 0.00000 O7 0.00660 0.01140 0.00920 0.00000 0.00140 0.00260 O8 0.01880 0.00770 0.01790 0.00160 0.01530 0.00100