# generated using pymatgen data_Nd3IrCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.18184835 _cell_length_b 10.18184898 _cell_length_c 10.18184857 _cell_angle_alpha 109.47121981 _cell_angle_beta 109.47122108 _cell_angle_gamma 109.47122447 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3IrCl3 _chemical_formula_sum 'Nd12 Ir4 Cl12' _cell_volume 812.56479075 _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 0.26108087 0.75000000 0.23891913 1.0 Nd Nd1 1 0.48891913 0.75000000 0.01108087 1.0 Nd Nd2 1 0.23891913 0.47783726 0.48891913 1.0 Nd Nd3 1 0.01108087 0.02216274 0.26108087 1.0 Nd Nd4 1 0.23891913 0.26108087 0.75000000 1.0 Nd Nd5 1 0.01108087 0.48891913 0.75000000 1.0 Nd Nd6 1 0.48891913 0.23891913 0.47783726 1.0 Nd Nd7 1 0.26108087 0.01108087 0.02216274 1.0 Nd Nd8 1 0.75000000 0.23891913 0.26108087 1.0 Nd Nd9 1 0.75000000 0.01108087 0.48891913 1.0 Nd Nd10 1 0.47783726 0.48891913 0.23891913 1.0 Nd Nd11 1 0.02216274 0.26108087 0.01108087 1.0 Ir Ir12 1 0.50000000 0.00000000 0.25000000 1.0 Ir Ir13 1 0.25000000 0.50000000 0.00000000 1.0 Ir Ir14 1 0.00000000 0.25000000 0.50000000 1.0 Ir Ir15 1 0.25000000 0.25000000 0.25000000 1.0 Cl Cl16 1 0.25000000 0.99851003 0.50148997 1.0 Cl Cl17 1 0.50297994 0.50148997 0.75148997 1.0 Cl Cl18 1 0.25000000 0.75148997 0.74851003 1.0 Cl Cl19 1 0.99702006 0.74851003 0.99851003 1.0 Cl Cl20 1 0.99851003 0.50148997 0.25000000 1.0 Cl Cl21 1 0.74851003 0.99851003 0.99702006 1.0 Cl Cl22 1 0.75148997 0.74851003 0.25000000 1.0 Cl Cl23 1 0.50148997 0.75148997 0.50297994 1.0 Cl Cl24 1 0.50148997 0.25000000 0.99851003 1.0 Cl Cl25 1 0.75148997 0.50297994 0.50148997 1.0 Cl Cl26 1 0.74851003 0.25000000 0.75148997 1.0 Cl Cl27 1 0.99851003 0.99702006 0.74851003 1.0