data_global _amcsd_formula_title 'I2' loop_ _publ_author_name 'Harris P' 'Mack E' 'Blake F' _journal_name_full 'Journal of the American Chemical Society' _journal_volume 50 _journal_year 1928 _journal_page_first 1583 _journal_page_last 1600 _publ_section_title ; The Atomic Arrangement in the Crystal of Orthorhombic Iodine _cod_database_code 1010091 ; _database_code_amcsd 0017025 _chemical_formula_sum 'I' _cell_length_a 7.255 _cell_length_b 4.795 _cell_length_c 9.78 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 340.224 _exptl_crystal_density_diffrn 4.955 _symmetry_space_group_name_H-M 'C m c a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,1/2+y,1/2-z' '1/2+x,+y,1/2-z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 0.00000 0.15000 0.11700