# generated using pymatgen data_NdTh3(B10Ir)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20745375 _cell_length_b 5.73115505 _cell_length_c 11.46706361 _cell_angle_alpha 89.97359646 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTh3(B10Ir)2 _chemical_formula_sum 'Nd1 Th3 B20 Ir2' _cell_volume 276.51180976 _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 Nd Nd0 1 0.50000000 0.20217192 0.36330862 1.0 Th Th1 1 0.50000000 0.29488652 0.86468429 1.0 Th Th2 1 0.50000000 0.70407893 0.13576491 1.0 Th Th3 1 0.50000000 0.79314064 0.63355204 1.0 B B4 1 0.00000000 0.11998021 0.54294025 1.0 B B5 1 0.00000000 0.88329156 0.45643311 1.0 B B6 1 0.00000000 0.61832238 0.95709981 1.0 B B7 1 0.00000000 0.38227747 0.04328743 1.0 B B8 1 0.00000000 0.13618141 0.69677777 1.0 B B9 1 0.00000000 0.86184562 0.30259082 1.0 B B10 1 0.30187348 0.21708514 0.11921757 1.0 B B11 1 0.30221920 0.78317379 0.88080546 1.0 B B12 1 0.69880764 0.71811032 0.38137707 1.0 B B13 1 0.69863577 0.28358943 0.61931761 1.0 B B14 1 0.69778080 0.78317379 0.88080546 1.0 B B15 1 0.69812652 0.21708514 0.11921757 1.0 B B16 1 0.30136423 0.28358943 0.61931761 1.0 B B17 1 0.30119236 0.71811032 0.38137707 1.0 B B18 1 0.00000000 0.05376304 0.19257119 1.0 B B19 1 0.00000000 0.94485675 0.80644462 1.0 B B20 1 0.00000000 0.55402087 0.30774050 1.0 B B21 1 0.00000000 0.44489617 0.69372524 1.0 B B22 1 0.00000000 0.36306537 0.19712759 1.0 B B23 1 0.00000000 0.63641199 0.80325789 1.0 Ir Ir24 1 0.00000000 0.50295005 0.50128528 1.0 Ir Ir25 1 0.00000000 0.99994070 0.99997320 1.0