# generated using pymatgen data_Nd3PtI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.86975319 _cell_length_b 10.86995221 _cell_length_c 10.86995367 _cell_angle_alpha 109.47228196 _cell_angle_beta 109.47106086 _cell_angle_gamma 109.47106167 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3PtI3 _chemical_formula_sum 'Nd12 Pt4 I12' _cell_volume 988.66495405 _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 0.45885822 0.47942961 0.22942961 1.0 Nd Nd1 1 0.75000000 0.22943650 0.27056350 1.0 Nd Nd2 1 0.75000000 0.02056350 0.47943650 1.0 Nd Nd3 1 0.22944547 0.45886980 0.47942680 1.0 Nd Nd4 1 0.27055453 0.74998133 0.22942533 1.0 Nd Nd5 1 0.04114178 0.27057039 0.02057039 1.0 Nd Nd6 1 0.02057607 0.04113635 0.27055808 1.0 Nd Nd7 1 0.47942393 0.74998102 0.02055928 1.0 Nd Nd8 1 0.47942393 0.22944192 0.45886365 1.0 Nd Nd9 1 0.02057607 0.47944072 0.75001898 1.0 Nd Nd10 1 0.27055453 0.02057320 0.04113020 1.0 Nd Nd11 1 0.22944547 0.27057467 0.75001867 1.0 Pt Pt12 1 0.25000000 0.25001065 0.24998935 1.0 Pt Pt13 1 0.49998391 0.99999196 0.24999196 1.0 Pt Pt14 1 0.00001609 0.25000804 0.50000804 1.0 Pt Pt15 1 0.25000000 0.49998935 0.00001065 1.0 I I16 1 0.25000000 0.75794354 0.74205646 1.0 I I17 1 0.51589030 0.50794515 0.75794515 1.0 I I18 1 0.98410970 0.74205485 0.99205485 1.0 I I19 1 0.74207242 0.24999790 0.75792734 1.0 I I20 1 0.99208440 0.98417357 0.74209026 1.0 I I21 1 0.25000000 0.99205646 0.50794354 1.0 I I22 1 0.75792758 0.51585492 0.50792548 1.0 I I23 1 0.50791560 0.25000486 0.99208918 1.0 I I24 1 0.75792758 0.74207266 0.25000210 1.0 I I25 1 0.74207242 0.99207452 0.98414508 1.0 I I26 1 0.99208440 0.50791082 0.24999514 1.0 I I27 1 0.50791560 0.75790974 0.51582643 1.0