data_global _chemical_name_mineral 'Cohenite' loop_ _publ_author_name 'Wood I G' 'Vocadlo L' 'Knight K S' 'Dobson D P' 'Marshall W G' 'Price G D' 'Brodholt J' _journal_name_full 'Journal of Applied Crystallography' _journal_volume 37 _journal_year 2004 _journal_page_first 82 _journal_page_last 90 _publ_section_title ; Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 160 K ; _database_code_amcsd 0019106 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe3 C' _cell_length_a 5.082 _cell_length_b 6.742 _cell_length_c 4.512 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 154.594 _exptl_crystal_density_diffrn 7.714 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.18400 0.05810 0.33320 0.01400 Fe2 0.03440 0.25000 0.83930 0.01400 C 0.89610 0.25000 0.44790 0.03900