data_global _amcsd_formula_title 'PbI2' loop_ _publ_author_name 'Wyckoff R W G' _journal_name_full 'Crystal Structures' _journal_volume 1 _journal_year 1963 _journal_page_first 239 _journal_page_last 444 _publ_section_title ; Second edition. Interscience Publishers, New York, New York ; _database_code_amcsd 0011820 _chemical_formula_sum 'Pb I2' _cell_length_a 4.557 _cell_length_b 4.557 _cell_length_c 20.937 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 376.533 _exptl_crystal_density_diffrn 6.099 _symmetry_space_group_name_H-M 'P 3 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' '-y,x-y,z' 'x,x-y,z' '-x+y,-x,z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Pb1 0.00000 0.00000 0.00000 Pb2 0.00000 0.00000 0.33333 Pb3 0.66667 0.33333 0.66667 I1 0.00000 0.00000 0.57900 I2 0.33333 0.66667 0.08800 I3 0.66667 0.33333 0.91200 I4 0.33333 0.66667 0.75500 I5 0.66667 0.33333 0.24500 I6 0.33333 0.66667 0.42100