# generated using pymatgen data_Nd4CuI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23864315 _cell_length_b 9.09319528 _cell_length_c 18.97748242 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4CuI5 _chemical_formula_sum 'Nd8 Cu2 I10' _cell_volume 731.44549684 _cell_formula_units_Z 2 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 0.00000000 0.37123378 0.85186282 1.0 Nd Nd1 1 0.50000000 0.58636692 0.00000000 1.0 Nd Nd2 1 0.00000000 0.37123378 0.14813718 1.0 Nd Nd3 1 0.00000000 0.83912300 0.50000000 1.0 Nd Nd4 1 0.50000000 0.62876622 0.35186282 1.0 Nd Nd5 1 0.00000000 0.41363308 0.50000000 1.0 Nd Nd6 1 0.50000000 0.62876622 0.64813718 1.0 Nd Nd7 1 0.50000000 0.16087700 0.00000000 1.0 Cu Cu8 1 0.50000000 0.62471399 0.50000000 1.0 Cu Cu9 1 0.00000000 0.37528601 0.00000000 1.0 I I10 1 0.50000000 0.11034323 0.16935424 1.0 I I11 1 0.00000000 0.36203488 0.67302500 1.0 I I12 1 0.00000000 0.87250019 0.00000000 1.0 I I13 1 0.00000000 0.88965677 0.33064576 1.0 I I14 1 0.50000000 0.11034323 0.83064576 1.0 I I15 1 0.50000000 0.63796512 0.82697500 1.0 I I16 1 0.00000000 0.88965677 0.66935424 1.0 I I17 1 0.00000000 0.36203488 0.32697500 1.0 I I18 1 0.50000000 0.63796512 0.17302500 1.0 I I19 1 0.50000000 0.12749981 0.50000000 1.0