# generated using pymatgen data_Zr3Ti(P3Ir4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.62484946 _cell_length_b 12.63575843 _cell_length_c 3.89873332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.02858966 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ti(P3Ir4)2 _chemical_formula_sum 'Zr6 Ti2 P12 Ir16' _cell_volume 538.46378118 _cell_formula_units_Z 2 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 Zr Zr0 1 0.00000000 0.55001761 0.00000000 1.0 Zr Zr1 1 0.66510494 0.33291105 0.00000000 1.0 Zr Zr2 1 0.33489506 0.66780711 0.00000000 1.0 Zr Zr3 1 0.81989026 0.82027714 0.50000000 1.0 Zr Zr4 1 0.18010974 0.00038588 0.50000000 1.0 Zr Zr5 1 1.00000000 0.17584191 0.50000000 1.0 Ti Ti6 1 0.45126186 0.45079597 0.00000000 1.0 Ti Ti7 1 0.54873814 0.99953411 0.00000000 1.0 P P8 1 0.64017006 0.64211332 0.00000000 1.0 P P9 1 0.35982994 0.00194325 0.00000000 1.0 P P10 1 1.00000000 0.34862449 0.00000000 1.0 P P11 1 0.48291990 0.31599625 0.50000000 1.0 P P12 1 0.68224637 0.16528198 0.50000000 1.0 P P13 1 0.82931789 0.51645958 0.50000000 1.0 P P14 1 0.51708010 0.83307735 0.50000000 1.0 P P15 1 0.17068211 0.68714369 0.50000000 1.0 P P16 1 0.82475378 0.99880743 0.00000000 1.0 P P17 1 0.00000000 0.82731833 0.00000000 1.0 P P18 1 0.31775363 0.48303661 0.50000000 1.0 P P19 1 0.17524622 0.17405365 0.00000000 1.0 Ir Ir20 1 0.19018453 0.36689559 0.00000000 1.0 Ir Ir21 1 0.18040985 0.81446468 0.00000000 1.0 Ir Ir22 1 0.81959015 0.63405383 0.00000000 1.0 Ir Ir23 1 0.80981547 0.17671006 0.00000000 1.0 Ir Ir24 1 0.36768362 0.18902997 0.00000000 1.0 Ir Ir25 1 0.14214156 0.49589830 0.50000000 1.0 Ir Ir26 1 0.35744787 0.86306909 0.50000000 1.0 Ir Ir27 1 0.50637551 0.64454108 0.50000000 1.0 Ir Ir28 1 0.64255213 0.50562222 0.50000000 1.0 Ir Ir29 1 0.85785844 0.35375675 0.50000000 1.0 Ir Ir30 1 0.49362449 0.13816556 0.50000000 1.0 Ir Ir31 1 1.00000000 0.00103057 0.00000000 1.0 Ir Ir32 1 0.71530376 0.99938510 0.50000000 1.0 Ir Ir33 1 1.00000000 0.72051881 0.50000000 1.0 Ir Ir34 1 0.63231638 0.82134735 0.00000000 1.0 Ir Ir35 1 0.28469624 0.28408133 0.50000000 1.0