# generated using pymatgen data_CaNd4Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.17922264 _cell_length_b 11.17922264 _cell_length_c 6.52960187 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNd4Ir3 _chemical_formula_sum 'Ca4 Nd16 Ir12' _cell_volume 816.03711606 _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 Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0 Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0 Ca Ca3 1 0.00000000 0.00000000 0.50000000 1.0 Nd Nd4 1 0.09024046 0.29022297 0.10903941 1.0 Nd Nd5 1 0.79022297 0.40975954 0.10903941 1.0 Nd Nd6 1 0.20977703 0.59024046 0.10903941 1.0 Nd Nd7 1 0.90975954 0.70977703 0.10903941 1.0 Nd Nd8 1 0.40975954 0.79022297 0.39096059 1.0 Nd Nd9 1 0.59024046 0.20977703 0.39096059 1.0 Nd Nd10 1 0.29022297 0.09024046 0.39096059 1.0 Nd Nd11 1 0.70977703 0.90975954 0.39096059 1.0 Nd Nd12 1 0.40975954 0.20977703 0.89096059 1.0 Nd Nd13 1 0.70977703 0.09024046 0.89096059 1.0 Nd Nd14 1 0.29022297 0.90975954 0.89096059 1.0 Nd Nd15 1 0.59024046 0.79022297 0.89096059 1.0 Nd Nd16 1 0.09024046 0.70977703 0.60903941 1.0 Nd Nd17 1 0.90975954 0.29022297 0.60903941 1.0 Nd Nd18 1 0.20977703 0.40975954 0.60903941 1.0 Nd Nd19 1 0.79022297 0.59024046 0.60903941 1.0 Ir Ir20 1 0.15752987 0.84247013 0.25000000 1.0 Ir Ir21 1 0.34247013 0.34247013 0.25000000 1.0 Ir Ir22 1 0.65752987 0.65752987 0.25000000 1.0 Ir Ir23 1 0.84247013 0.15752987 0.25000000 1.0 Ir Ir24 1 0.34247013 0.65752987 0.75000000 1.0 Ir Ir25 1 0.15752987 0.15752987 0.75000000 1.0 Ir Ir26 1 0.84247013 0.84247013 0.75000000 1.0 Ir Ir27 1 0.65752987 0.34247013 0.75000000 1.0 Ir Ir28 1 0.00000000 0.50000000 0.37478745 1.0 Ir Ir29 1 0.50000000 0.00000000 0.12521255 1.0 Ir Ir30 1 0.50000000 0.00000000 0.62521255 1.0 Ir Ir31 1 0.00000000 0.50000000 0.87478745 1.0