# generated using pymatgen data_Fe9Cu9S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.56372400 _cell_length_b 10.56372400 _cell_length_c 5.21781800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe9Cu9S16 _chemical_formula_sum 'Fe9 Cu9 S16' _cell_volume 582.26812766 _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 Fe Fe0 1 0.24802200 0.50000000 0.00000000 1.0 Fe Fe1 1 0.50000000 0.24802200 0.00000000 1.0 Fe Fe2 1 0.50000000 0.75197800 0.00000000 1.0 Fe Fe3 1 0.75197800 0.50000000 0.00000000 1.0 Fe Fe4 1 0.50000000 0.00000000 0.50000000 1.0 Fe Fe5 1 0.00000000 0.50000000 0.50000000 1.0 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0 Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0 Fe Fe8 1 0.50000000 0.50000000 0.00000000 1.0 Cu Cu9 1 0.24801600 0.75198400 0.48798700 1.0 Cu Cu10 1 0.24801600 0.24801600 0.51201300 1.0 Cu Cu11 1 0.75198400 0.75198400 0.51201300 1.0 Cu Cu12 1 0.75198400 0.24801600 0.48798700 1.0 Cu Cu13 1 0.25222700 0.00000000 0.00000000 1.0 Cu Cu14 1 0.00000000 0.25222700 0.00000000 1.0 Cu Cu15 1 0.00000000 0.74777300 0.00000000 1.0 Cu Cu16 1 0.74777300 0.00000000 0.00000000 1.0 Cu Cu17 1 0.50000000 0.50000000 0.50000000 1.0 S S18 1 0.12495200 0.62453400 0.25139000 1.0 S S19 1 0.37546600 0.12495200 0.74861000 1.0 S S20 1 0.62453400 0.87504800 0.74861000 1.0 S S21 1 0.87504800 0.37546600 0.25139000 1.0 S S22 1 0.12495200 0.37546600 0.74861000 1.0 S S23 1 0.87504800 0.62453400 0.74861000 1.0 S S24 1 0.62453400 0.12495200 0.25139000 1.0 S S25 1 0.37546600 0.87504800 0.25139000 1.0 S S26 1 0.11714400 0.88285600 0.74124900 1.0 S S27 1 0.11714400 0.11714400 0.25875100 1.0 S S28 1 0.88285600 0.88285600 0.25875100 1.0 S S29 1 0.88285600 0.11714400 0.74124900 1.0 S S30 1 0.37451900 0.62548100 0.76147900 1.0 S S31 1 0.37451900 0.37451900 0.23852100 1.0 S S32 1 0.62548100 0.62548100 0.23852100 1.0 S S33 1 0.62548100 0.37451900 0.76147900 1.0