# generated using pymatgen data_Fe3(CuS5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55228400 _cell_length_b 5.56515594 _cell_length_c 27.84838257 _cell_angle_alpha 89.80706789 _cell_angle_beta 89.87065204 _cell_angle_gamma 89.92364893 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3(CuS5)2 _chemical_formula_sum 'Fe12 Cu8 S40' _cell_volume 860.48843300 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.99856300 0.99080000 0.19899400 1.0 Fe Fe1 1 0.99779200 0.00923500 0.39999100 1.0 Fe Fe2 1 0.50003800 0.99934300 0.70094800 1.0 Fe Fe3 1 0.00249200 0.99467400 0.79933000 1.0 Fe Fe4 1 0.00258500 0.49483400 0.10016700 1.0 Fe Fe5 1 0.50391100 0.49766500 0.00162900 1.0 Fe Fe6 1 0.99762400 0.50771100 0.49919400 1.0 Fe Fe7 1 0.00275400 0.49409100 0.70071600 1.0 Fe Fe8 1 0.49531800 0.99363500 0.09995700 1.0 Fe Fe9 1 0.49838800 0.99995600 0.29947100 1.0 Fe Fe10 1 0.50022100 0.00189400 0.49874600 1.0 Fe Fe11 1 0.50638300 0.00445600 0.90113700 1.0 Cu Cu12 1 0.00161400 0.00714500 0.00181000 1.0 Cu Cu13 1 0.49778100 0.49467500 0.19834300 1.0 Cu Cu14 1 0.50035700 0.50058500 0.59982200 1.0 Cu Cu15 1 0.99853500 0.49999400 0.29940500 1.0 Cu Cu16 1 0.49960200 0.50334000 0.40062600 1.0 Cu Cu17 1 0.49816900 0.50181400 0.79982000 1.0 Cu Cu18 1 0.99784400 0.50699200 0.89997900 1.0 Cu Cu19 1 0.00026400 0.00018800 0.59984200 1.0 S S20 1 0.12036600 0.11825000 0.08088800 1.0 S S21 1 0.38267400 0.09025700 0.17586400 1.0 S S22 1 0.11799300 0.09316200 0.27492700 1.0 S S23 1 0.12478900 0.12043400 0.68106500 1.0 S S24 1 0.37560400 0.09710200 0.37531700 1.0 S S25 1 0.11347700 0.11796400 0.47642300 1.0 S S26 1 0.40056200 0.10134500 0.57517200 1.0 S S27 1 0.38514300 0.09293800 0.77656600 1.0 S S28 1 0.40522800 0.11856600 0.97677100 1.0 S S29 1 0.11996300 0.09463700 0.87602100 1.0 S S30 1 0.61434600 0.38087000 0.07795600 1.0 S S31 1 0.90546400 0.37894700 0.17597000 1.0 S S32 1 0.89539700 0.38055000 0.37945100 1.0 S S33 1 0.59850100 0.37848700 0.27958900 1.0 S S34 1 0.90239100 0.40014600 0.57515100 1.0 S S35 1 0.61645600 0.38395800 0.48047800 1.0 S S36 1 0.91045100 0.38221700 0.77696900 1.0 S S37 1 0.62447800 0.37792500 0.68187200 1.0 S S38 1 0.60107300 0.37814400 0.88020800 1.0 S S39 1 0.87862900 0.40512500 0.98035400 1.0 S S40 1 0.37770400 0.61641200 0.11953000 1.0 S S41 1 0.39819000 0.62114100 0.31939200 1.0 S S42 1 0.11572900 0.59332900 0.02462500 1.0 S S43 1 0.37578500 0.62337700 0.51795000 1.0 S S44 1 0.09968000 0.61897600 0.21946200 1.0 S S45 1 0.38361300 0.61757300 0.71915000 1.0 S S46 1 0.08968700 0.62044900 0.42278100 1.0 S S47 1 0.09793800 0.60050200 0.62452400 1.0 S S48 1 0.40816900 0.61754500 0.92499000 1.0 S S49 1 0.10454900 0.62282400 0.82047100 1.0 S S50 1 0.88213100 0.88111500 0.12271300 1.0 S S51 1 0.59452800 0.87817400 0.02488400 1.0 S S52 1 0.62095300 0.90241700 0.22367200 1.0 S S53 1 0.87887900 0.90683400 0.32403500 1.0 S S54 1 0.87543400 0.88093600 0.51859500 1.0 S S55 1 0.88694500 0.88351000 0.72325100 1.0 S S56 1 0.59963900 0.89983600 0.62449300 1.0 S S57 1 0.61416800 0.90997200 0.42304500 1.0 S S58 1 0.88067100 0.90553500 0.92138200 1.0 S S59 1 0.62238500 0.90549000 0.82411600 1.0