# generated using pymatgen data_Nb17Ir3Se40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 20.05540840 _cell_length_b 20.05540840 _cell_length_c 26.91945114 _cell_angle_alpha 49.29281932 _cell_angle_beta 49.29281932 _cell_angle_gamma 10.10678346 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb17Ir3Se40 _chemical_formula_sum 'Nb17 Ir3 Se40' _cell_volume 1436.16325711 _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 0.91102800 0.91102800 0.09204300 1.0 Nb Nb1 1 0.50000000 0.50000000 0.00000000 1.0 Nb Nb2 1 0.08897200 0.08897200 0.90795700 1.0 Nb Nb3 1 0.70475300 0.70475300 0.54457800 1.0 Nb Nb4 1 0.29524700 0.29524700 0.45542200 1.0 Nb Nb5 1 0.28932600 0.28932600 0.71051100 1.0 Nb Nb6 1 0.89227900 0.89227900 0.35856700 1.0 Nb Nb7 1 0.91295200 0.91295200 0.58684900 1.0 Nb Nb8 1 0.50767200 0.50767200 0.24150700 1.0 Nb Nb9 1 0.10018900 0.10018900 0.15028600 1.0 Nb Nb10 1 0.08704800 0.08704800 0.41315100 1.0 Nb Nb11 1 0.69242200 0.69242200 0.05778300 1.0 Nb Nb12 1 0.71067400 0.71067400 0.28948900 1.0 Nb Nb13 1 0.30757800 0.30757800 0.94221700 1.0 Nb Nb14 1 0.89981100 0.89981100 0.84971400 1.0 Nb Nb15 1 0.49232800 0.49232800 0.75849300 1.0 Nb Nb16 1 0.10772100 0.10772100 0.64143300 1.0 Ir Ir17 1 0.70885000 0.70885000 0.79396400 1.0 Ir Ir18 1 0.50000000 0.50000000 0.50000000 1.0 Ir Ir19 1 0.29115000 0.29115000 0.20603600 1.0 Se Se20 1 0.16849700 0.16849700 0.51718000 1.0 Se Se21 1 0.83113000 0.83113000 0.21711600 1.0 Se Se22 1 0.76741300 0.76741300 0.41807300 1.0 Se Se23 1 0.43547700 0.43547700 0.13240700 1.0 Se Se24 1 0.36416600 0.36416600 0.32299600 1.0 Se Se25 1 0.03345100 0.03345100 0.03167700 1.0 Se Se26 1 0.96654900 0.96654900 0.96832300 1.0 Se Se27 1 0.96539000 0.96539000 0.22760800 1.0 Se Se28 1 0.63627800 0.63627800 0.91517200 1.0 Se Se29 1 0.56452300 0.56452300 0.86759300 1.0 Se Se30 1 0.63583400 0.63583400 0.67700400 1.0 Se Se31 1 0.56841500 0.56841500 0.11712600 1.0 Se Se32 1 0.23261800 0.23261800 0.83282600 1.0 Se Se33 1 0.16887000 0.16887000 0.78288400 1.0 Se Se34 1 0.23258700 0.23258700 0.58192700 1.0 Se Se35 1 0.16523900 0.16523900 0.02032700 1.0 Se Se36 1 0.83633700 0.83633700 0.71752600 1.0 Se Se37 1 0.83150300 0.83150300 0.48282000 1.0 Se Se38 1 0.76486000 0.76486000 0.66992400 1.0 Se Se39 1 0.76553800 0.76553800 0.92749000 1.0 Se Se40 1 0.43417600 0.43417600 0.37329500 1.0 Se Se41 1 0.43731900 0.43731900 0.62772100 1.0 Se Se42 1 0.36786200 0.36786200 0.81687200 1.0 Se Se43 1 0.36792000 0.36792000 0.57822900 1.0 Se Se44 1 0.02716100 0.02716100 0.53562300 1.0 Se Se45 1 0.03429600 0.03429600 0.27968300 1.0 Se Se46 1 0.97283900 0.97283900 0.46437700 1.0 Se Se47 1 0.96570400 0.96570400 0.72031700 1.0 Se Se48 1 0.63208000 0.63208000 0.42177100 1.0 Se Se49 1 0.63213800 0.63213800 0.18312800 1.0 Se Se50 1 0.56268100 0.56268100 0.37227900 1.0 Se Se51 1 0.56582400 0.56582400 0.62670500 1.0 Se Se52 1 0.23446200 0.23446200 0.07251000 1.0 Se Se53 1 0.23514000 0.23514000 0.33007600 1.0 Se Se54 1 0.16366300 0.16366300 0.28247400 1.0 Se Se55 1 0.83476100 0.83476100 0.97967300 1.0 Se Se56 1 0.76738200 0.76738200 0.16717400 1.0 Se Se57 1 0.43158500 0.43158500 0.88287400 1.0 Se Se58 1 0.36372200 0.36372200 0.08482800 1.0 Se Se59 1 0.03461000 0.03461000 0.77239200 1.0