# generated using pymatgen data_Nd3IrI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.82028552 _cell_length_b 10.82028545 _cell_length_c 10.82028560 _cell_angle_alpha 109.47121719 _cell_angle_beta 109.47121706 _cell_angle_gamma 109.47122433 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3IrI3 _chemical_formula_sum 'Nd12 Ir4 I12' _cell_volume 975.20134127 _cell_formula_units_Z 4 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 0.45558211 0.47779005 0.22779005 1.0 Nd Nd1 1 0.75000000 0.22779005 0.27220995 1.0 Nd Nd2 1 0.75000000 0.02220995 0.47779005 1.0 Nd Nd3 1 0.22779005 0.45558211 0.47779005 1.0 Nd Nd4 1 0.27220995 0.75000000 0.22779005 1.0 Nd Nd5 1 0.04441789 0.27220995 0.02220995 1.0 Nd Nd6 1 0.02220995 0.04441789 0.27220995 1.0 Nd Nd7 1 0.47779005 0.75000000 0.02220995 1.0 Nd Nd8 1 0.47779005 0.22779005 0.45558211 1.0 Nd Nd9 1 0.02220995 0.47779005 0.75000000 1.0 Nd Nd10 1 0.27220995 0.02220995 0.04441789 1.0 Nd Nd11 1 0.22779005 0.27220995 0.75000000 1.0 Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0 Ir Ir13 1 0.50000000 0.00000000 0.25000000 1.0 Ir Ir14 1 0.00000000 0.25000000 0.50000000 1.0 Ir Ir15 1 0.25000000 0.50000000 0.00000000 1.0 I I16 1 0.25000000 0.75826371 0.74173629 1.0 I I17 1 0.51652541 0.50826371 0.75826371 1.0 I I18 1 0.98347459 0.74173629 0.99173629 1.0 I I19 1 0.74173629 0.25000000 0.75826371 1.0 I I20 1 0.99173629 0.98347459 0.74173629 1.0 I I21 1 0.25000000 0.99173629 0.50826371 1.0 I I22 1 0.75826371 0.51652541 0.50826371 1.0 I I23 1 0.50826371 0.25000000 0.99173629 1.0 I I24 1 0.75826371 0.74173629 0.25000000 1.0 I I25 1 0.74173629 0.99173629 0.98347459 1.0 I I26 1 0.99173629 0.50826371 0.25000000 1.0 I I27 1 0.50826371 0.75826371 0.51652541 1.0