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 = 100 K ; _database_code_amcsd 0019103 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe3 C' _cell_length_a 5.082 _cell_length_b 6.736 _cell_length_c 6.512 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 222.921 _exptl_crystal_density_diffrn 5.350 _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 0.18350 0.05790 0.33370 0.01300 Fe2 0.03390 0.25000 0.83810 0.01300 C 0.89500 0.25000 0.44850 0.03600