# generated using pymatgen data_Nd3Th2P12Ru19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.56591683 _cell_length_b 12.56591773 _cell_length_c 4.01566814 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000797 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Th2P12Ru19 _chemical_formula_sum 'Nd3 Th2 P12 Ru19' _cell_volume 549.13206597 _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 Nd Nd0 1 1.00000000 0.18485350 0.50000000 1.0 Nd Nd1 1 0.81514650 0.81514650 0.50000000 1.0 Nd Nd2 1 0.18485350 1.00000000 0.50000000 1.0 Th Th3 1 0.66666700 0.33333300 0.00000000 1.0 Th Th4 1 0.33333300 0.66666700 0.00000000 1.0 P P5 1 1.00000000 0.81288351 0.00000000 1.0 P P6 1 0.18711649 0.18711649 0.00000000 1.0 P P7 1 0.81288351 1.00000000 0.00000000 1.0 P P8 1 0.69637042 0.17022622 0.50000000 1.0 P P9 1 0.82977378 0.52614420 0.50000000 1.0 P P10 1 0.47385580 0.30362958 0.50000000 1.0 P P11 1 0.17022622 0.69637042 0.50000000 1.0 P P12 1 0.52614420 0.82977378 0.50000000 1.0 P P13 1 0.30362958 0.47385580 0.50000000 1.0 P P14 1 0.00000000 0.37419438 0.00000000 1.0 P P15 1 0.62580562 0.62580562 0.00000000 1.0 P P16 1 0.37419438 0.00000000 0.00000000 1.0 Ru Ru17 1 1.00000000 0.55400450 0.00000000 1.0 Ru Ru18 1 0.44599550 0.44599550 0.00000000 1.0 Ru Ru19 1 0.55400450 1.00000000 0.00000000 1.0 Ru Ru20 1 1.00000000 0.71604650 0.50000000 1.0 Ru Ru21 1 0.28395350 0.28395350 0.50000000 1.0 Ru Ru22 1 0.71604650 1.00000000 0.50000000 1.0 Ru Ru23 1 0.80607019 0.18455136 0.00000000 1.0 Ru Ru24 1 0.81544864 0.62151883 0.00000000 1.0 Ru Ru25 1 0.37848117 0.19392981 0.00000000 1.0 Ru Ru26 1 0.18455136 0.80607019 0.00000000 1.0 Ru Ru27 1 0.62151883 0.81544864 0.00000000 1.0 Ru Ru28 1 0.19392981 0.37848117 0.00000000 1.0 Ru Ru29 1 0.87382983 0.36780773 0.50000000 1.0 Ru Ru30 1 0.63219227 0.50602211 0.50000000 1.0 Ru Ru31 1 0.49397789 0.12617017 0.50000000 1.0 Ru Ru32 1 0.36780773 0.87382983 0.50000000 1.0 Ru Ru33 1 0.50602211 0.63219227 0.50000000 1.0 Ru Ru34 1 0.12617017 0.49397789 0.50000000 1.0 Ru Ru35 1 0.00000000 0.00000000 0.00000000 1.0