# generated using pymatgen data_Ca3Y2Si12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.74701596 _cell_length_b 12.74701721 _cell_length_c 3.99425466 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Y2Si12Ir19 _chemical_formula_sum 'Ca3 Y2 Si12 Ir19' _cell_volume 562.06100310 _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 1.00000000 0.18260619 0.50000000 1.0 Ca Ca1 1 0.81739381 0.81739381 0.50000000 1.0 Ca Ca2 1 0.18260619 1.00000000 0.50000000 1.0 Y Y3 1 0.66666700 0.33333300 0.00000000 1.0 Y Y4 1 0.33333300 0.66666700 0.00000000 1.0 Si Si5 1 0.47888450 0.31051491 0.50000000 1.0 Si Si6 1 0.81697834 1.00000000 0.00000000 1.0 Si Si7 1 0.18302166 0.18302166 0.00000000 1.0 Si Si8 1 1.00000000 0.81697834 0.00000000 1.0 Si Si9 1 0.36860363 0.00000000 0.00000000 1.0 Si Si10 1 0.68948509 0.16837060 0.50000000 1.0 Si Si11 1 0.83162940 0.52111550 0.50000000 1.0 Si Si12 1 0.52111550 0.83162940 0.50000000 1.0 Si Si13 1 0.16837060 0.68948509 0.50000000 1.0 Si Si14 1 0.31051491 0.47888450 0.50000000 1.0 Si Si15 1 0.00000000 0.36860363 0.00000000 1.0 Si Si16 1 0.63139637 0.63139637 0.00000000 1.0 Ir Ir17 1 0.80489566 0.18415475 0.00000000 1.0 Ir Ir18 1 0.37925809 0.19510434 0.00000000 1.0 Ir Ir19 1 0.63711624 0.51083058 0.50000000 1.0 Ir Ir20 1 0.87371334 0.36288376 0.50000000 1.0 Ir Ir21 1 0.36288376 0.87371334 0.50000000 1.0 Ir Ir22 1 0.51083058 0.63711624 0.50000000 1.0 Ir Ir23 1 0.12628666 0.48916942 0.50000000 1.0 Ir Ir24 1 0.81584525 0.62074191 0.00000000 1.0 Ir Ir25 1 0.62074191 0.81584525 0.00000000 1.0 Ir Ir26 1 0.18415475 0.80489566 0.00000000 1.0 Ir Ir27 1 0.19510434 0.37925809 0.00000000 1.0 Ir Ir28 1 1.00000000 0.71677357 0.50000000 1.0 Ir Ir29 1 0.28322643 0.28322643 0.50000000 1.0 Ir Ir30 1 0.71677357 1.00000000 0.50000000 1.0 Ir Ir31 1 1.00000000 0.55243003 0.00000000 1.0 Ir Ir32 1 0.44756997 0.44756997 0.00000000 1.0 Ir Ir33 1 0.55243003 1.00000000 0.00000000 1.0 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir35 1 0.48916942 0.12628666 0.50000000 1.0