# generated using pymatgen data_CaLu4Si12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.71986384 _cell_length_b 12.71986490 _cell_length_c 3.94953989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000489 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLu4Si12Ir19 _chemical_formula_sum 'Ca1 Lu4 Si12 Ir19' _cell_volume 553.40372255 _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 0.33333300 0.66666700 0.00000000 1.0 Lu Lu1 1 0.00006821 0.18376798 0.50000000 1.0 Lu Lu2 1 0.81623202 0.81629922 0.50000000 1.0 Lu Lu3 1 0.18370078 0.99993179 0.50000000 1.0 Lu Lu4 1 0.66666700 0.33333300 0.00000000 1.0 Si Si5 1 0.48044138 0.31189977 0.50000000 1.0 Si Si6 1 0.81986776 0.00048990 0.00000000 1.0 Si Si7 1 0.18062214 0.18013224 0.00000000 1.0 Si Si8 1 0.99951010 0.81937786 0.00000000 1.0 Si Si9 1 0.36748657 0.99904482 0.00000000 1.0 Si Si10 1 0.68810023 0.16854261 0.50000000 1.0 Si Si11 1 0.83145739 0.51955862 0.50000000 1.0 Si Si12 1 0.51952656 0.83248085 0.50000000 1.0 Si Si13 1 0.16751915 0.68704571 0.50000000 1.0 Si Si14 1 0.31295429 0.48047344 0.50000000 1.0 Si Si15 1 0.00095518 0.36844274 0.00000000 1.0 Si Si16 1 0.63155726 0.63251343 0.00000000 1.0 Ir Ir17 1 0.80797290 0.18376009 0.00000000 1.0 Ir Ir18 1 0.37578619 0.19202710 0.00000000 1.0 Ir Ir19 1 0.63905404 0.50997927 0.50000000 1.0 Ir Ir20 1 0.87092524 0.36094596 0.50000000 1.0 Ir Ir21 1 0.36052369 0.87575227 0.50000000 1.0 Ir Ir22 1 0.51522857 0.63947631 0.50000000 1.0 Ir Ir23 1 0.12424773 0.48477143 0.50000000 1.0 Ir Ir24 1 0.81623991 0.62421381 0.00000000 1.0 Ir Ir25 1 0.62551823 0.81841216 0.00000000 1.0 Ir Ir26 1 0.18158784 0.80710507 0.00000000 1.0 Ir Ir27 1 0.19289493 0.37448177 0.00000000 1.0 Ir Ir28 1 0.99922677 0.71842915 0.50000000 1.0 Ir Ir29 1 0.28157085 0.28079762 0.50000000 1.0 Ir Ir30 1 0.71920238 0.00077323 0.50000000 1.0 Ir Ir31 1 0.99829195 0.55233730 0.00000000 1.0 Ir Ir32 1 0.44766270 0.44595465 0.00000000 1.0 Ir Ir33 1 0.55404535 0.00170805 0.00000000 1.0 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir35 1 0.49002073 0.12907476 0.50000000 1.0