data_global _amcsd_formula_title 'TmOI' loop_ _publ_author_name 'Wyckoff R W G' _journal_name_full 'Crystal Structures' _journal_volume 1 _journal_year 1963 _journal_page_first 294 _journal_page_last 296 _publ_section_title ; Second edition. Interscience Publishers, New York, New York Note: tetragonal PbFCl structure ; _database_code_amcsd 0011867 _chemical_formula_sum 'Tm O I' _cell_length_a 3.895 _cell_length_b 3.895 _cell_length_c 9.184 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 139.331 _exptl_crystal_density_diffrn 7.433 _symmetry_space_group_name_H-M 'P 4/n m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-y,1/2-x,z' 'y,x,-z' 'y,-x,-z' '1/2-y,1/2+x,z' 'x,-y,z' '1/2-x,1/2+y,-z' '1/2+x,1/2+y,-z' '-x,-y,z' '1/2+y,1/2+x,z' '-y,-x,-z' '-y,x,-z' '1/2+y,1/2-x,z' '-x,y,z' '1/2+x,1/2-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 Tm 0.00000 0.50000 0.12500 O 0.00000 0.00000 0.00000 I 0.00000 0.50000 0.68000