# generated using pymatgen data_Sc5Si12Tc3Ir16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.62512699 _cell_length_b 12.62512717 _cell_length_c 3.94122059 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999953 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Si12Tc3Ir16 _chemical_formula_sum 'Sc5 Si12 Tc3 Ir16' _cell_volume 544.04258186 _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 Sc Sc0 1 0.33333300 0.66666700 0.00000000 1.0 Sc Sc1 1 0.66666700 0.33333300 0.00000000 1.0 Sc Sc2 1 0.81324998 0.00000000 0.50000000 1.0 Sc Sc3 1 1.00000000 0.81324998 0.50000000 1.0 Sc Sc4 1 0.18675002 0.18675002 0.50000000 1.0 Si Si5 1 0.17897881 0.00000000 0.00000000 1.0 Si Si6 1 1.00000000 0.17897881 0.00000000 1.0 Si Si7 1 0.82102119 0.82102119 0.00000000 1.0 Si Si8 1 0.16758830 0.47991588 0.50000000 1.0 Si Si9 1 0.52008412 0.68767242 0.50000000 1.0 Si Si10 1 0.31232758 0.83241170 0.50000000 1.0 Si Si11 1 0.68767242 0.52008412 0.50000000 1.0 Si Si12 1 0.83241170 0.31232758 0.50000000 1.0 Si Si13 1 0.47991588 0.16758830 0.50000000 1.0 Si Si14 1 0.62704219 0.00000000 0.00000000 1.0 Si Si15 1 0.00000000 0.62704219 0.00000000 1.0 Si Si16 1 0.37295781 0.37295781 0.00000000 1.0 Tc Tc17 1 0.43951290 0.00000000 0.00000000 1.0 Tc Tc18 1 1.00000000 0.43951290 0.00000000 1.0 Tc Tc19 1 0.56048710 0.56048710 0.00000000 1.0 Ir Ir20 1 0.36126275 0.48919629 0.50000000 1.0 Ir Ir21 1 0.51080371 0.87206546 0.50000000 1.0 Ir Ir22 1 0.12793454 0.63873725 0.50000000 1.0 Ir Ir23 1 0.87206546 0.51080371 0.50000000 1.0 Ir Ir24 1 0.63873725 0.12793454 0.50000000 1.0 Ir Ir25 1 0.48919629 0.36126275 0.50000000 1.0 Ir Ir26 1 0.18301778 0.37351965 0.00000000 1.0 Ir Ir27 1 0.62648035 0.80949912 0.00000000 1.0 Ir Ir28 1 0.19050088 0.81698222 0.00000000 1.0 Ir Ir29 1 0.80949912 0.62648035 0.00000000 1.0 Ir Ir30 1 0.81698222 0.19050088 0.00000000 1.0 Ir Ir31 1 0.37351965 0.18301778 0.00000000 1.0 Ir Ir32 1 0.27752651 0.00000000 0.50000000 1.0 Ir Ir33 1 1.00000000 0.27752651 0.50000000 1.0 Ir Ir34 1 0.72247349 0.72247349 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0