# generated using pymatgen data_Cu39S20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.30806879 _cell_length_b 10.30806879 _cell_length_c 12.47155198 _cell_angle_alpha 54.08556139 _cell_angle_beta 54.08556139 _cell_angle_gamma 62.91112638 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu39S20 _chemical_formula_sum 'Cu39 S20' _cell_volume 856.61829366 _cell_formula_units_Z 1 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 Cu Cu0 1 0.05828200 0.63280200 0.60262500 1.0 Cu Cu1 1 0.95926500 0.10556200 0.37327400 1.0 Cu Cu2 1 0.17186400 0.70913200 0.21332000 1.0 Cu Cu3 1 0.10028400 0.89971600 0.00000000 1.0 Cu Cu4 1 0.12184800 0.18667900 0.90672200 1.0 Cu Cu5 1 0.29086800 0.82813600 0.78668000 1.0 Cu Cu6 1 0.05011100 0.34941300 0.69991700 1.0 Cu Cu7 1 0.14402800 0.98652600 0.63565200 1.0 Cu Cu8 1 0.23887500 0.27417700 0.48355700 1.0 Cu Cu9 1 0.36719800 0.94171800 0.39737500 1.0 Cu Cu10 1 0.08897200 0.45516400 0.32370600 1.0 Cu Cu11 1 0.25145500 0.08753400 0.21169500 1.0 Cu Cu12 1 0.31968200 0.36273300 0.11924900 1.0 Cu Cu13 1 0.47946100 0.04506400 0.99502400 1.0 Cu Cu14 1 0.24863300 0.54771400 0.90644200 1.0 Cu Cu15 1 0.42232000 0.18146900 0.76421000 1.0 Cu Cu16 1 0.43506200 0.46298900 0.70758200 1.0 Cu Cu17 1 0.67826700 0.13238700 0.56456100 1.0 Cu Cu18 1 0.34974400 0.65025600 0.50000000 1.0 Cu Cu19 1 0.49888500 0.26344700 0.45216700 1.0 Cu Cu20 1 0.53701100 0.56493800 0.29241800 1.0 Cu Cu21 1 0.67829600 0.23952100 0.20126900 1.0 Cu Cu22 1 0.45228600 0.75136700 0.09355800 1.0 Cu Cu23 1 0.59950800 0.40049200 0.00000000 1.0 Cu Cu24 1 0.63726700 0.68031800 0.88075100 1.0 Cu Cu25 1 0.76047900 0.32170400 0.79873100 1.0 Cu Cu26 1 0.54483600 0.91102800 0.67629400 1.0 Cu Cu27 1 0.73655300 0.50111500 0.54783300 1.0 Cu Cu28 1 0.72582300 0.76112500 0.51644300 1.0 Cu Cu29 1 0.86761300 0.32173300 0.43543900 1.0 Cu Cu30 1 0.65058700 0.94988900 0.30008300 1.0 Cu Cu31 1 0.81853100 0.57768000 0.23579000 1.0 Cu Cu32 1 0.81332100 0.87815200 0.09327800 1.0 Cu Cu33 1 0.79164600 0.02647200 0.86633400 1.0 Cu Cu34 1 0.95493600 0.52053900 0.00497600 1.0 Cu Cu35 1 0.91246600 0.74854500 0.78830500 1.0 Cu Cu36 1 0.89443800 0.04073500 0.62672600 1.0 Cu Cu37 1 0.01347400 0.85597200 0.36434800 1.0 Cu Cu38 1 0.97352800 0.20835400 0.13366600 1.0 S S39 1 0.00788500 0.80417500 0.88989700 1.0 S S40 1 0.10564200 0.89435800 0.50000000 1.0 S S41 1 0.04957700 0.35653100 0.19157500 1.0 S S42 1 0.19582500 0.99211500 0.11010300 1.0 S S43 1 0.15225300 0.45600600 0.79796100 1.0 S S44 1 0.30262800 0.10748200 0.69939300 1.0 S S45 1 0.24903800 0.54851500 0.40668800 1.0 S S46 1 0.41037700 0.20000200 0.29521100 1.0 S S47 1 0.34220200 0.65779800 0.00000000 1.0 S S48 1 0.49287300 0.30749900 0.90667300 1.0 S S49 1 0.45148500 0.75096200 0.59331200 1.0 S S50 1 0.59356000 0.40644000 0.50000000 1.0 S S51 1 0.54399400 0.84774700 0.20203900 1.0 S S52 1 0.69250100 0.50712700 0.09332700 1.0 S S53 1 0.64346900 0.95042300 0.80842500 1.0 S S54 1 0.79999800 0.58962300 0.70478900 1.0 S S55 1 0.74653800 0.04055300 0.39998400 1.0 S S56 1 0.89251800 0.69737200 0.30060700 1.0 S S57 1 0.85675300 0.14324700 0.00000000 1.0 S S58 1 0.95944700 0.25346200 0.60001600 1.0