# generated using pymatgen data_Sc2(Ga3Ir)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41389548 _cell_length_b 7.41389491 _cell_length_c 9.34100798 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.98923399 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2(Ga3Ir)3 _chemical_formula_sum 'Sc4 Ga18 Ir6' _cell_volume 444.69716844 _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 Sc Sc0 1 0.99987176 0.66962858 0.25000000 1.0 Sc Sc1 1 0.00012824 0.33037142 0.75000000 1.0 Sc Sc2 1 0.66962858 0.99987176 0.25000000 1.0 Sc Sc3 1 0.33037142 0.00012824 0.75000000 1.0 Ga Ga4 1 0.12615071 0.12614971 0.25000000 1.0 Ga Ga5 1 0.87385029 0.87384929 0.75000000 1.0 Ga Ga6 1 0.99802083 0.33434580 0.08222471 1.0 Ga Ga7 1 0.00197917 0.66565420 0.91777529 1.0 Ga Ga8 1 0.00197917 0.66565420 0.58222471 1.0 Ga Ga9 1 0.33434580 0.99802083 0.41777529 1.0 Ga Ga10 1 0.99802083 0.33434580 0.41777529 1.0 Ga Ga11 1 0.66565420 0.00197917 0.58222471 1.0 Ga Ga12 1 0.66565420 0.00197917 0.91777529 1.0 Ga Ga13 1 0.33434580 0.99802083 0.08222471 1.0 Ga Ga14 1 0.33054647 0.33054647 0.57338956 1.0 Ga Ga15 1 0.66945353 0.66945353 0.42661044 1.0 Ga Ga16 1 0.66945353 0.66945353 0.07338956 1.0 Ga Ga17 1 0.33054647 0.33054647 0.92661044 1.0 Ga Ga18 1 0.33824491 0.54832017 0.25000000 1.0 Ga Ga19 1 0.66175509 0.45167983 0.75000000 1.0 Ga Ga20 1 0.54832017 0.33824491 0.25000000 1.0 Ga Ga21 1 0.45167983 0.66175509 0.75000000 1.0 Ir Ir22 1 0.67168028 0.32831972 0.00000000 1.0 Ir Ir23 1 0.32831972 0.67168028 0.00000000 1.0 Ir Ir24 1 0.32831972 0.67168028 0.50000000 1.0 Ir Ir25 1 0.67168028 0.32831972 0.50000000 1.0 Ir Ir26 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir27 1 0.00000000 0.00000000 0.50000000 1.0