data_global _chemical_name_mineral 'Oxygen' loop_ _publ_author_name 'Lundegaard L F' 'Guillaume C' 'McMahon M I' 'Gregoryanz E' 'Merlini M' _journal_name_full 'Journal of Chemical Physics' _journal_volume 130 _journal_year 2009 _journal_page_first _journal_page_last 164516 _publ_section_title ; On the structure of high-pressure high-temperature eta-O2 ; _database_code_amcsd 0020613 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'O' _cell_length_a 2.561 _cell_length_b 2.561 _cell_length_c 6.575 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 37.346 _exptl_crystal_density_diffrn 2.846 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O 0.33333 0.66667 0.16100 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 O 0.04980 0.04980 0.03000 0.02490 0.00000 0.00000