# generated using pymatgen data_Nd6Nb5S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90151560 _cell_length_b 8.90151560 _cell_length_c 22.94817000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.17101544 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd6Nb5S16 _chemical_formula_sum 'Nd12 Nb10 S32' _cell_volume 1115.20235803 _cell_formula_units_Z 2 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 Nd Nd0 1 0.93030100 0.93030100 0.67078000 1.0 Nd Nd1 1 0.28910300 0.62187700 0.67362200 1.0 Nd Nd2 1 0.13100100 0.79611900 0.17268600 1.0 Nd Nd3 1 0.62187700 0.28910300 0.32637800 1.0 Nd Nd4 1 0.79611900 0.13100100 0.17268600 1.0 Nd Nd5 1 0.79611900 0.13100100 0.82731400 1.0 Nd Nd6 1 0.13100100 0.79611900 0.82731400 1.0 Nd Nd7 1 0.93030100 0.93030100 0.32922000 1.0 Nd Nd8 1 0.28910300 0.62187700 0.32637800 1.0 Nd Nd9 1 0.62187700 0.28910300 0.67362200 1.0 Nd Nd10 1 0.43879900 0.43879900 0.17372300 1.0 Nd Nd11 1 0.43879900 0.43879900 0.82627700 1.0 Nb Nb12 1 0.47356900 0.27205500 0.50000000 1.0 Nb Nb13 1 0.27205500 0.47356900 0.50000000 1.0 Nb Nb14 1 0.07419800 0.67612100 0.50000000 1.0 Nb Nb15 1 0.42674300 0.62774700 0.00000000 1.0 Nb Nb16 1 0.86755900 0.86755900 0.50000000 1.0 Nb Nb17 1 0.83393500 0.23179000 0.00000000 1.0 Nb Nb18 1 0.62774700 0.42674300 0.00000000 1.0 Nb Nb19 1 0.02594400 0.02594400 0.00000000 1.0 Nb Nb20 1 0.23179000 0.83393500 0.00000000 1.0 Nb Nb21 1 0.67612100 0.07419800 0.50000000 1.0 S S22 1 0.44225500 0.44225500 0.29975100 1.0 S S23 1 0.11963200 0.78638400 0.29923100 1.0 S S24 1 0.20365900 0.20365900 0.43258400 1.0 S S25 1 0.00464500 0.40919700 0.43130600 1.0 S S26 1 0.62372900 0.29091300 0.20071200 1.0 S S27 1 0.78638400 0.11963300 0.70076900 1.0 S S28 1 0.94709300 0.94709300 0.20159100 1.0 S S29 1 0.29184300 0.09684400 0.07016000 1.0 S S30 1 0.00464500 0.40919700 0.56869400 1.0 S S31 1 0.29091300 0.62372900 0.20071200 1.0 S S32 1 0.49715000 0.89826200 0.93140800 1.0 S S33 1 0.80753100 0.60686300 0.57020800 1.0 S S34 1 0.29184300 0.09684400 0.92984000 1.0 S S35 1 0.78638400 0.11963300 0.29923100 1.0 S S36 1 0.80753100 0.60686300 0.42979200 1.0 S S37 1 0.49715000 0.89826200 0.06859200 1.0 S S38 1 0.60686300 0.80753100 0.42979200 1.0 S S39 1 0.11963200 0.78638400 0.70076900 1.0 S S40 1 0.44225500 0.44225500 0.70024900 1.0 S S41 1 0.09684400 0.29184300 0.92984000 1.0 S S42 1 0.62372900 0.29091300 0.79928800 1.0 S S43 1 0.69436800 0.69436800 0.06793500 1.0 S S44 1 0.29091300 0.62372900 0.79928800 1.0 S S45 1 0.60686300 0.80753100 0.57020800 1.0 S S46 1 0.89826200 0.49715000 0.06859200 1.0 S S47 1 0.20365900 0.20365900 0.56741600 1.0 S S48 1 0.94709300 0.94709300 0.79840900 1.0 S S49 1 0.89826200 0.49715000 0.93140800 1.0 S S50 1 0.09684400 0.29184300 0.07016000 1.0 S S51 1 0.40919700 0.00464500 0.56869400 1.0 S S52 1 0.40919700 0.00464500 0.43130600 1.0 S S53 1 0.69436800 0.69436800 0.93206500 1.0