# generated using pymatgen data_ThSc4Si12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.70725806 _cell_length_b 12.70725831 _cell_length_c 3.93481223 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000191 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThSc4Si12Ir19 _chemical_formula_sum 'Th1 Sc4 Si12 Ir19' _cell_volume 550.24783660 _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 Th Th0 1 0.33333300 0.66666700 0.00000000 1.0 Sc Sc1 1 0.66666700 0.33333300 0.00000000 1.0 Sc Sc2 1 0.81441178 0.99769470 0.50000000 1.0 Sc Sc3 1 0.00230530 0.81671707 0.50000000 1.0 Sc Sc4 1 0.18328293 0.18558822 0.50000000 1.0 Si Si5 1 0.18032730 0.00467024 0.00000000 1.0 Si Si6 1 0.99532976 0.17565706 0.00000000 1.0 Si Si7 1 0.82434294 0.81967270 0.00000000 1.0 Si Si8 1 0.16021379 0.47362831 0.50000000 1.0 Si Si9 1 0.52637169 0.68658448 0.50000000 1.0 Si Si10 1 0.31341552 0.83978621 0.50000000 1.0 Si Si11 1 0.68961336 0.51680789 0.50000000 1.0 Si Si12 1 0.82719353 0.31038664 0.50000000 1.0 Si Si13 1 0.48319211 0.17280647 0.50000000 1.0 Si Si14 1 0.63441036 0.00068413 0.00000000 1.0 Si Si15 1 0.99931587 0.63372622 0.00000000 1.0 Si Si16 1 0.36627378 0.36558964 0.00000000 1.0 Ir Ir17 1 0.44542104 0.99635251 0.00000000 1.0 Ir Ir18 1 0.00364749 0.44906853 0.00000000 1.0 Ir Ir19 1 0.55093147 0.55457896 0.00000000 1.0 Ir Ir20 1 0.35888647 0.48643673 0.50000000 1.0 Ir Ir21 1 0.51356327 0.87244974 0.50000000 1.0 Ir Ir22 1 0.12755026 0.64111353 0.50000000 1.0 Ir Ir23 1 0.87380609 0.51020810 0.50000000 1.0 Ir Ir24 1 0.63640201 0.12619391 0.50000000 1.0 Ir Ir25 1 0.48979190 0.36359799 0.50000000 1.0 Ir Ir26 1 0.17982479 0.36981559 0.00000000 1.0 Ir Ir27 1 0.63018441 0.81000920 0.00000000 1.0 Ir Ir28 1 0.18999080 0.82017521 0.00000000 1.0 Ir Ir29 1 0.80646824 0.62169407 0.00000000 1.0 Ir Ir30 1 0.81522583 0.19353176 0.00000000 1.0 Ir Ir31 1 0.37830593 0.18477417 0.00000000 1.0 Ir Ir32 1 0.28080423 0.00443365 0.50000000 1.0 Ir Ir33 1 0.99556635 0.27637058 0.50000000 1.0 Ir Ir34 1 0.72362942 0.71919577 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0