data_global _amcsd_formula_title 'BaO2' loop_ _publ_author_name 'Wong-Ng W' 'Roth R S' _journal_name_full 'Physica C' _journal_volume 233 _journal_year 1994 _journal_page_first 97 _journal_page_last 101 _publ_section_title ; Single-crystal structural investigation of BaO2 ; _database_code_amcsd 0015069 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ba O2' _cell_length_a 3.8114 _cell_length_b 3.8114 _cell_length_c 6.8215 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 99.094 _exptl_crystal_density_diffrn 5.675 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ba 0.00000 0.00000 0.00000 0.00823 O 0.50000 0.50000 0.10900 0.01165 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 Ba 0.00747 0.00759 0.00976 0.00000 0.00000 0.00000 O 0.01251 0.01251 0.01037 0.00000 0.00000 0.00000