# generated using pymatgen data_Nd4PI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30744535 _cell_length_b 14.30348594 _cell_length_c 15.03838212 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4PI6 _chemical_formula_sum 'Nd8 P2 I12' _cell_volume 926.53703865 _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 0.50000000 0.11447002 0.34842810 1.0 Nd Nd1 1 0.50000000 0.88552998 0.65157190 1.0 Nd Nd2 1 0.50000000 0.61447002 0.15157190 1.0 Nd Nd3 1 0.50000000 0.38552998 0.84842810 1.0 Nd Nd4 1 0.00000000 0.10910357 0.57460300 1.0 Nd Nd5 1 0.00000000 0.89089643 0.42539700 1.0 Nd Nd6 1 0.00000000 0.60910357 0.92539700 1.0 Nd Nd7 1 0.00000000 0.39089643 0.07460300 1.0 P P8 1 0.50000000 0.00000000 0.50000000 1.0 P P9 1 0.50000000 0.50000000 0.00000000 1.0 I I10 1 0.50000000 0.24722656 0.16543039 1.0 I I11 1 0.50000000 0.75277344 0.83456961 1.0 I I12 1 0.50000000 0.74722656 0.33456961 1.0 I I13 1 0.50000000 0.25277344 0.66543039 1.0 I I14 1 0.00000000 0.26003980 0.41749107 1.0 I I15 1 0.00000000 0.73996020 0.58250893 1.0 I I16 1 0.00000000 0.76003980 0.08250893 1.0 I I17 1 0.00000000 0.23996020 0.91749107 1.0 I I18 1 0.00000000 0.99860203 0.23857279 1.0 I I19 1 0.00000000 0.00139797 0.76142721 1.0 I I20 1 0.00000000 0.49860203 0.26142721 1.0 I I21 1 0.00000000 0.50139797 0.73857279 1.0