# generated using pymatgen data_Nd4SiI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36738130 _cell_length_b 14.41596177 _cell_length_c 15.18781587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4SiI6 _chemical_formula_sum 'Nd8 Si2 I12' _cell_volume 956.22491556 _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 0.11501523 0.34561683 1.0 Nd Nd1 1 0.50000000 0.88498477 0.65438317 1.0 Nd Nd2 1 0.50000000 0.61501523 0.15438317 1.0 Nd Nd3 1 0.50000000 0.38498477 0.84561683 1.0 Nd Nd4 1 0.00000000 0.11293501 0.57573258 1.0 Nd Nd5 1 0.00000000 0.88706499 0.42426742 1.0 Nd Nd6 1 0.00000000 0.61293501 0.92426742 1.0 Nd Nd7 1 0.00000000 0.38706499 0.07573258 1.0 Si Si8 1 0.50000000 0.00000000 0.50000000 1.0 Si Si9 1 0.50000000 0.50000000 0.00000000 1.0 I I10 1 0.50000000 0.24513743 0.16349716 1.0 I I11 1 0.50000000 0.75486257 0.83650284 1.0 I I12 1 0.50000000 0.74513743 0.33650284 1.0 I I13 1 0.50000000 0.25486257 0.66349716 1.0 I I14 1 0.00000000 0.25890939 0.41440492 1.0 I I15 1 0.00000000 0.74109061 0.58559508 1.0 I I16 1 0.00000000 0.75890939 0.08559508 1.0 I I17 1 0.00000000 0.24109061 0.91440492 1.0 I I18 1 0.00000000 0.99836222 0.23954693 1.0 I I19 1 0.00000000 0.00163778 0.76045307 1.0 I I20 1 0.00000000 0.49836222 0.26045307 1.0 I I21 1 0.00000000 0.50163778 0.73954693 1.0