# generated using pymatgen data_Ca3Nd17Ir12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.19761783 _cell_length_b 11.19761783 _cell_length_c 6.52611263 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Nd17Ir12 _chemical_formula_sum 'Ca3 Nd17 Ir12' _cell_volume 818.28736771 _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 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0 Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0 Nd Nd3 1 0.08940473 0.28959640 0.11010898 1.0 Nd Nd4 1 0.78962846 0.41087372 0.11062927 1.0 Nd Nd5 1 0.21037154 0.58912628 0.11062927 1.0 Nd Nd6 1 0.91059527 0.71040360 0.11010898 1.0 Nd Nd7 1 0.41004453 0.78952422 0.39200608 1.0 Nd Nd8 1 0.58995547 0.21047578 0.39200608 1.0 Nd Nd9 1 0.29249403 0.09052516 0.39098181 1.0 Nd Nd10 1 0.70750597 0.90947484 0.39098181 1.0 Nd Nd11 1 0.41087372 0.21037154 0.88937073 1.0 Nd Nd12 1 0.71040360 0.08940473 0.88989102 1.0 Nd Nd13 1 0.28959640 0.91059527 0.88989102 1.0 Nd Nd14 1 0.58912628 0.78962846 0.88937073 1.0 Nd Nd15 1 0.09052516 0.70750597 0.60901819 1.0 Nd Nd16 1 0.90947484 0.29249403 0.60901819 1.0 Nd Nd17 1 0.21047578 0.41004453 0.60799392 1.0 Nd Nd18 1 0.78952422 0.58995547 0.60799392 1.0 Nd Nd19 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir20 1 0.15856557 0.84786344 0.25744465 1.0 Ir Ir21 1 0.34193010 0.34251150 0.24768332 1.0 Ir Ir22 1 0.65806990 0.65748850 0.24768332 1.0 Ir Ir23 1 0.84143443 0.15213656 0.25744465 1.0 Ir Ir24 1 0.34251150 0.65806990 0.75231668 1.0 Ir Ir25 1 0.15213656 0.15856557 0.74255535 1.0 Ir Ir26 1 0.84786344 0.84143443 0.74255535 1.0 Ir Ir27 1 0.65748850 0.34193010 0.75231668 1.0 Ir Ir28 1 0.00000000 0.50000000 0.37334400 1.0 Ir Ir29 1 0.50000000 0.00000000 0.12335808 1.0 Ir Ir30 1 0.50000000 0.00000000 0.62665600 1.0 Ir Ir31 1 0.00000000 0.50000000 0.87664192 1.0