# generated using pymatgen data_Zr6Ti16Tc2Ir5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94101344 _cell_length_b 8.95559826 _cell_length_c 8.94101303 _cell_angle_alpha 59.94602261 _cell_angle_beta 60.03098866 _cell_angle_gamma 59.94602464 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Ti16Tc2Ir5 _chemical_formula_sum 'Zr6 Ti16 Tc2 Ir5' _cell_volume 505.94081899 _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 Zr Zr0 1 0.68570346 0.68813215 0.31429654 1.0 Zr Zr1 1 0.31079811 0.68920189 0.31079811 1.0 Zr Zr2 1 0.68570346 0.31186785 0.31429654 1.0 Zr Zr3 1 0.31429654 0.31186785 0.68570346 1.0 Zr Zr4 1 0.68920189 0.31079811 0.68920189 1.0 Zr Zr5 1 0.31429654 0.68813215 0.68570346 1.0 Ti Ti6 1 0.88371463 0.88179002 0.35270633 1.0 Ti Ti7 1 0.88467798 0.34953208 0.88467798 1.0 Ti Ti8 1 0.35270633 0.88179002 0.88371463 1.0 Ti Ti9 1 0.88467798 0.88111296 0.88467798 1.0 Ti Ti10 1 0.11628537 0.11820998 0.64729367 1.0 Ti Ti11 1 0.11532202 0.65046792 0.11532202 1.0 Ti Ti12 1 0.64729367 0.11820998 0.11628537 1.0 Ti Ti13 1 0.11532202 0.11888704 0.11532202 1.0 Ti Ti14 1 0.67135668 0.66715452 0.99433328 1.0 Ti Ti15 1 0.67053121 0.99044538 0.67053121 1.0 Ti Ti16 1 0.99433328 0.66715452 0.67135668 1.0 Ti Ti17 1 0.67053121 0.66849021 0.67053121 1.0 Ti Ti18 1 0.32864332 0.33284548 0.00566672 1.0 Ti Ti19 1 0.32946879 0.00955462 0.32946879 1.0 Ti Ti20 1 0.00566672 0.33284548 0.32864332 1.0 Ti Ti21 1 0.32946879 0.33150979 0.32946879 1.0 Tc Tc22 1 0.00000000 0.00000000 0.00000000 1.0 Tc Tc23 1 0.00000000 0.50000000 0.00000000 1.0 Ir Ir24 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir25 1 0.50000000 0.00000000 0.50000000 1.0 Ir Ir26 1 0.00000000 0.50000000 0.50000000 1.0 Ir Ir27 1 0.50000000 0.50000000 0.00000000 1.0 Ir Ir28 1 0.50000000 0.00000000 0.00000000 1.0