# generated using pymatgen data_Ca4ThSi12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.77126431 _cell_length_b 12.77126570 _cell_length_c 4.00733359 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000657 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4ThSi12Ir19 _chemical_formula_sum 'Ca4 Th1 Si12 Ir19' _cell_volume 566.04887587 _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 Ca Ca0 1 0.99879853 0.18184854 0.50000000 1.0 Ca Ca1 1 0.81815146 0.81694999 0.50000000 1.0 Ca Ca2 1 0.18305001 0.00120147 0.50000000 1.0 Ca Ca3 1 0.33333300 0.66666700 0.00000000 1.0 Th Th4 1 0.66666700 0.33333300 0.00000000 1.0 Si Si5 1 0.47375217 0.31101408 0.50000000 1.0 Si Si6 1 0.81604356 0.99721851 0.00000000 1.0 Si Si7 1 0.18117494 0.18395644 0.00000000 1.0 Si Si8 1 0.00278149 0.81882506 0.00000000 1.0 Si Si9 1 0.36782644 0.99840856 0.00000000 1.0 Si Si10 1 0.68898592 0.16273909 0.50000000 1.0 Si Si11 1 0.83726091 0.52624783 0.50000000 1.0 Si Si12 1 0.51918611 0.82977099 0.50000000 1.0 Si Si13 1 0.17022901 0.68941412 0.50000000 1.0 Si Si14 1 0.31058588 0.48081389 0.50000000 1.0 Si Si15 1 0.00159144 0.36941788 0.00000000 1.0 Si Si16 1 0.63058212 0.63217356 0.00000000 1.0 Ir Ir17 1 0.80686003 0.18309280 0.00000000 1.0 Ir Ir18 1 0.37623177 0.19313997 0.00000000 1.0 Ir Ir19 1 0.63877260 0.50994695 0.50000000 1.0 Ir Ir20 1 0.87117534 0.36122740 0.50000000 1.0 Ir Ir21 1 0.36339723 0.87691655 0.50000000 1.0 Ir Ir22 1 0.51351933 0.63660277 0.50000000 1.0 Ir Ir23 1 0.12308345 0.48648067 0.50000000 1.0 Ir Ir24 1 0.81690720 0.62376823 0.00000000 1.0 Ir Ir25 1 0.61978835 0.81566433 0.00000000 1.0 Ir Ir26 1 0.18433567 0.80412302 0.00000000 1.0 Ir Ir27 1 0.19587698 0.38021165 0.00000000 1.0 Ir Ir28 1 0.00270999 0.71947254 0.50000000 1.0 Ir Ir29 1 0.28052746 0.28323746 0.50000000 1.0 Ir Ir30 1 0.71676254 0.99729001 0.50000000 1.0 Ir Ir31 1 0.99606433 0.55032997 0.00000000 1.0 Ir Ir32 1 0.44967003 0.44573537 0.00000000 1.0 Ir Ir33 1 0.55426463 0.00393567 0.00000000 1.0 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir35 1 0.49005305 0.12882466 0.50000000 1.0