data_global _chemical_name_mineral 'Eskebornite' loop_ _publ_author_name 'Delgado J M' 'Diaz de Delgado G' 'Quintero M' 'Woolley J C' _journal_name_full 'Materials Research Bulletin' _journal_volume 27 _journal_year 1992 _journal_page_first 367 _journal_page_last 373 _publ_section_title ; The crystal structure of copper iron selenide, CuFeSe2 ; _database_code_amcsd 0014365 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Cu Fe Se2' _cell_length_a 5.530 _cell_length_b 5.530 _cell_length_c 11.049 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 337.888 _exptl_crystal_density_diffrn 5.451 _symmetry_space_group_name_H-M 'P -4 2 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,1/2+z' 'y,-x,-z' '-x,y,1/2-z' '-x,-y,z' 'y,x,1/2+z' '-y,x,-z' 'x,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 0.00000 0.00000 0.00000 Cu2 0.00000 0.00000 0.25000 Fe 0.00000 0.50000 0.00010 Se 0.24870 0.25970 0.12540 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.00330 0.00330 0.00530 0.00000 0.00000 0.00000 Cu2 0.03260 0.01320 0.01390 0.00000 0.00000 0.00000 Fe 0.01180 0.00440 0.01460 -0.00460 0.00000 0.00000 Se 0.00140 0.00850 0.00880 0.00000 0.00170 0.00080