# generated using pymatgen data_Nd16Zr3ScIr12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.13475275 _cell_length_b 11.13475275 _cell_length_c 6.35259134 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd16Zr3ScIr12 _chemical_formula_sum 'Nd16 Zr3 Sc1 Ir12' _cell_volume 787.61154547 _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 0.08378281 0.28444217 0.12159261 1.0 Nd Nd1 1 0.78761788 0.41589898 0.12226966 1.0 Nd Nd2 1 0.21238212 0.58410102 0.12226966 1.0 Nd Nd3 1 0.91621719 0.71555783 0.12159261 1.0 Nd Nd4 1 0.41186996 0.78796482 0.37891118 1.0 Nd Nd5 1 0.58813004 0.21203518 0.37891118 1.0 Nd Nd6 1 0.28800301 0.08780931 0.38064654 1.0 Nd Nd7 1 0.71199699 0.91219069 0.38064654 1.0 Nd Nd8 1 0.41589898 0.21238212 0.87773034 1.0 Nd Nd9 1 0.71555783 0.08378281 0.87840739 1.0 Nd Nd10 1 0.28444217 0.91621719 0.87840739 1.0 Nd Nd11 1 0.58410102 0.78761788 0.87773034 1.0 Nd Nd12 1 0.08780931 0.71199699 0.61935346 1.0 Nd Nd13 1 0.91219069 0.28800301 0.61935346 1.0 Nd Nd14 1 0.21203518 0.41186996 0.62108882 1.0 Nd Nd15 1 0.78796482 0.58813004 0.62108882 1.0 Zr Zr16 1 0.50000000 0.50000000 0.00000000 1.0 Zr Zr17 1 0.50000000 0.50000000 0.50000000 1.0 Zr Zr18 1 0.00000000 0.00000000 0.50000000 1.0 Sc Sc19 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir20 1 0.14286636 0.86245304 0.25607336 1.0 Ir Ir21 1 0.36209214 0.36155780 0.24935705 1.0 Ir Ir22 1 0.63790786 0.63844220 0.24935705 1.0 Ir Ir23 1 0.85713364 0.13754696 0.25607336 1.0 Ir Ir24 1 0.36155780 0.63790786 0.75064295 1.0 Ir Ir25 1 0.13754696 0.14286636 0.74392664 1.0 Ir Ir26 1 0.86245304 0.85713364 0.74392664 1.0 Ir Ir27 1 0.63844220 0.36209214 0.75064295 1.0 Ir Ir28 1 0.00000000 0.50000000 0.38364859 1.0 Ir Ir29 1 0.50000000 0.00000000 0.11470888 1.0 Ir Ir30 1 0.50000000 0.00000000 0.61635141 1.0 Ir Ir31 1 0.00000000 0.50000000 0.88529112 1.0