data_global _chemical_name_mineral 'Stishovite' loop_ _publ_author_name 'Spackman M A' 'Hill R J' 'Gibbs G V' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 14 _journal_year 1987 _journal_page_first 139 _journal_page_last 150 _publ_section_title ; Exploration of structure and bonding in stishovite with Fourier and Pseudoaton Refinement methods using single crystal and powder X-ray diffraction data Sample: ION ; _database_code_amcsd 0007435 _chemical_formula_sum 'Si O2' _cell_length_a 4.1773 _cell_length_b 4.1773 _cell_length_c 2.6655 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 46.513 _exptl_crystal_density_diffrn 4.290 _symmetry_space_group_name_H-M 'P 42/m n m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,x,-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' 'x,y,-z' '-x,-y,z' 'y,x,z' '-y,-x,-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' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si 0.00000 0.00000 0.00000 O 0.30615 0.30615 0.00000 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 0.00242 0.00242 0.00185 0.00018 0.00000 0.00000 O 0.00316 0.00316 0.00237 -0.00100 0.00000 0.00000