# generated using pymatgen data_CaNd19Ir12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.22235981 _cell_length_b 11.22235981 _cell_length_c 6.54127984 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNd19Ir12 _chemical_formula_sum 'Ca1 Nd19 Ir12' _cell_volume 823.81767725 _cell_formula_units_Z 1 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 Nd Nd1 1 0.08916974 0.28881669 0.11075067 1.0 Nd Nd2 1 0.79241000 0.41078653 0.11214059 1.0 Nd Nd3 1 0.20759000 0.58921347 0.11214059 1.0 Nd Nd4 1 0.91083026 0.71118331 0.11075067 1.0 Nd Nd5 1 0.40967837 0.79197139 0.38950195 1.0 Nd Nd6 1 0.59032163 0.20802861 0.38950195 1.0 Nd Nd7 1 0.29221497 0.09021724 0.38939799 1.0 Nd Nd8 1 0.70778503 0.90978276 0.38939799 1.0 Nd Nd9 1 0.41078653 0.20759000 0.88785941 1.0 Nd Nd10 1 0.71118331 0.08916974 0.88924933 1.0 Nd Nd11 1 0.28881669 0.91083026 0.88924933 1.0 Nd Nd12 1 0.58921347 0.79241000 0.88785941 1.0 Nd Nd13 1 0.09021724 0.70778503 0.61060201 1.0 Nd Nd14 1 0.90978276 0.29221497 0.61060201 1.0 Nd Nd15 1 0.20802861 0.40967837 0.61049805 1.0 Nd Nd16 1 0.79197139 0.59032163 0.61049805 1.0 Nd Nd17 1 0.50000000 0.50000000 0.00000000 1.0 Nd Nd18 1 0.50000000 0.50000000 0.50000000 1.0 Nd Nd19 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir20 1 0.15805016 0.84694156 0.25754659 1.0 Ir Ir21 1 0.34508693 0.34765615 0.24686364 1.0 Ir Ir22 1 0.65491307 0.65234385 0.24686364 1.0 Ir Ir23 1 0.84194984 0.15305844 0.25754659 1.0 Ir Ir24 1 0.34765615 0.65491307 0.75313636 1.0 Ir Ir25 1 0.15305844 0.15805016 0.74245341 1.0 Ir Ir26 1 0.84694156 0.84194984 0.74245341 1.0 Ir Ir27 1 0.65234385 0.34508693 0.75313636 1.0 Ir Ir28 1 0.00000000 0.50000000 0.37245786 1.0 Ir Ir29 1 0.50000000 0.00000000 0.12417058 1.0 Ir Ir30 1 0.50000000 0.00000000 0.62754214 1.0 Ir Ir31 1 0.00000000 0.50000000 0.87582942 1.0