# generated using pymatgen data_Nb17Ir3S40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.11783876 _cell_length_b 19.11783876 _cell_length_c 24.72613671 _cell_angle_alpha 50.30096941 _cell_angle_beta 50.30096941 _cell_angle_gamma 10.31575831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb17Ir3S40 _chemical_formula_sum 'Nb17 Ir3 S40' _cell_volume 1241.64852276 _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 Nb Nb0 1 0.59122200 0.59122200 0.40606000 1.0 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1.0 Nb Nb2 1 0.40877800 0.40877800 0.59394000 1.0 Nb Nb3 1 0.79989200 0.79989200 0.95092100 1.0 Nb Nb4 1 0.20010800 0.20010800 0.04907900 1.0 Nb Nb5 1 0.20964300 0.20964300 0.79068100 1.0 Nb Nb6 1 0.00013800 0.00013800 0.24997000 1.0 Nb Nb7 1 0.59070300 0.59070300 0.91003800 1.0 Nb Nb8 1 0.60019700 0.60019700 0.14936000 1.0 Nb Nb9 1 0.79964900 0.79964900 0.45009200 1.0 Nb Nb10 1 0.79035700 0.79035700 0.20931900 1.0 Nb Nb11 1 0.39957500 0.39957500 0.34980300 1.0 Nb Nb12 1 0.40929700 0.40929700 0.08996200 1.0 Nb Nb13 1 0.20035100 0.20035100 0.54990800 1.0 Nb Nb14 1 0.60042500 0.60042500 0.65019700 1.0 Nb Nb15 1 0.99986200 0.99986200 0.75003000 1.0 Nb Nb16 1 0.39980300 0.39980300 0.85064000 1.0 Ir Ir17 1 0.79202100 0.79202100 0.70619300 1.0 Ir Ir18 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir19 1 0.20797900 0.20797900 0.29380700 1.0 S S20 1 0.33358800 0.33358800 0.97924400 1.0 S S21 1 0.67066000 0.67066000 0.27890000 1.0 S S22 1 0.73291800 0.73291800 0.07875600 1.0 S S23 1 0.06669000 0.06669000 0.36643300 1.0 S S24 1 0.13367600 0.13367600 0.17788000 1.0 S S25 1 0.46745100 0.46745100 0.46801400 1.0 S S26 1 0.53367400 0.53367400 0.27822700 1.0 S S27 1 0.53254900 0.53254900 0.53198600 1.0 S S28 1 0.86349600 0.86349600 0.58491000 1.0 S S29 1 0.86632400 0.86632400 0.82212000 1.0 S S30 1 0.93331000 0.93331000 0.63356700 1.0 S S31 1 0.93324800 0.93324800 0.37838100 1.0 S S32 1 0.26832100 0.26832100 0.66710000 1.0 S S33 1 0.26708200 0.26708200 0.92124400 1.0 S S34 1 0.32934000 0.32934000 0.72110000 1.0 S S35 1 0.33359100 0.33359100 0.47794800 1.0 S S36 1 0.66605400 0.66605400 0.77909100 1.0 S S37 1 0.66641200 0.66641200 0.02075600 1.0 S S38 1 0.73367300 0.73367300 0.57866200 1.0 S S39 1 0.73377600 0.73377600 0.83188500 1.0 S S40 1 0.06641200 0.06641200 0.12109100 1.0 S S41 1 0.06360100 0.06360100 0.87228900 1.0 S S42 1 0.13381200 0.13381200 0.67889300 1.0 S S43 1 0.13171600 0.13171600 0.92434800 1.0 S S44 1 0.46648700 0.46648700 0.22166700 1.0 S S45 1 0.47251400 0.47251400 0.96577200 1.0 S S46 1 0.52748600 0.52748600 0.03422800 1.0 S S47 1 0.53351300 0.53351300 0.77833300 1.0 S S48 1 0.86618800 0.86618800 0.32110700 1.0 S S49 1 0.86828400 0.86828400 0.07565200 1.0 S S50 1 0.93358800 0.93358800 0.87890900 1.0 S S51 1 0.93639900 0.93639900 0.12771100 1.0 S S52 1 0.26622400 0.26622400 0.16811500 1.0 S S53 1 0.26632700 0.26632700 0.42133800 1.0 S S54 1 0.33394600 0.33394600 0.22090900 1.0 S S55 1 0.66640900 0.66640900 0.52205200 1.0 S S56 1 0.73167900 0.73167900 0.33290000 1.0 S S57 1 0.06675200 0.06675200 0.62161900 1.0 S S58 1 0.13650400 0.13650400 0.41509000 1.0 S S59 1 0.46632600 0.46632600 0.72177300 1.0