data_global _chemical_name_mineral 'Quartz' loop_ _publ_author_name 'Arnold H' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 117 _journal_year 1962 _journal_page_first 467 _journal_page_last 469 _publ_section_title ; Die struktur des hochquarzes Note: sample is at T = 650 deg C Note: symmetry constraints on the temperature factors were applied incorrectly ; _database_code_amcsd 0010604 _chemical_formula_sum 'Si O2' _cell_length_a 5.01 _cell_length_b 5.01 _cell_length_c 5.47 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 118.903 _exptl_crystal_density_diffrn 2.517 _symmetry_space_group_name_H-M 'P 62 2 2' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,x-y,1/3-z' 'x-y,x,1/3+z' 'y,x,2/3-z' '-y,x-y,2/3+z' '-x+y,y,-z' '-x,-y,z' '-x,-x+y,1/3-z' '-x+y,-x,1/3+z' '-y,-x,2/3-z' 'y,-x+y,2/3+z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si 0.50000 0.00000 0.00000 O 0.42460 0.21230 0.16667 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 0.00315 0.00315 0.00379 0.00157 0.00000 0.00000 O 0.00010 -0.00744 0.14658 0.00005 -0.00120 0.00000