# generated using pymatgen data_Ca5Si9As3Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.86402989 _cell_length_b 12.86403068 _cell_length_c 3.97375633 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000552 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Si9As3Ir19 _chemical_formula_sum 'Ca5 Si9 As3 Ir19' _cell_volume 569.48979744 _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 0.18542067 0.50000000 1.0 Ca Ca1 1 0.81457933 0.81457933 0.50000000 1.0 Ca Ca2 1 0.18542067 1.00000000 0.50000000 1.0 Ca Ca3 1 0.66666700 0.33333300 0.00000000 1.0 Ca Ca4 1 0.33333300 0.66666700 0.00000000 1.0 Si Si5 1 0.48268130 0.31355542 0.50000000 1.0 Si Si6 1 0.36972030 0.00000000 0.00000000 1.0 Si Si7 1 0.68644458 0.16912588 0.50000000 1.0 Si Si8 1 0.83087412 0.51731870 0.50000000 1.0 Si Si9 1 0.51731870 0.83087412 0.50000000 1.0 Si Si10 1 0.16912588 0.68644458 0.50000000 1.0 Si Si11 1 0.31355542 0.48268130 0.50000000 1.0 Si Si12 1 0.00000000 0.36972030 0.00000000 1.0 Si Si13 1 0.63027970 0.63027970 0.00000000 1.0 As As14 1 0.81861083 1.00000000 0.00000000 1.0 As As15 1 0.18138917 0.18138917 0.00000000 1.0 As As16 1 1.00000000 0.81861083 0.00000000 1.0 Ir Ir17 1 0.80309378 0.18504901 0.00000000 1.0 Ir Ir18 1 0.38195423 0.19690622 0.00000000 1.0 Ir Ir19 1 0.63903235 0.51309561 0.50000000 1.0 Ir Ir20 1 0.87406426 0.36096765 0.50000000 1.0 Ir Ir21 1 0.36096765 0.87406426 0.50000000 1.0 Ir Ir22 1 0.51309561 0.63903235 0.50000000 1.0 Ir Ir23 1 0.12593574 0.48690439 0.50000000 1.0 Ir Ir24 1 0.81495099 0.61804577 0.00000000 1.0 Ir Ir25 1 0.61804577 0.81495099 0.00000000 1.0 Ir Ir26 1 0.18504901 0.80309378 0.00000000 1.0 Ir Ir27 1 0.19690622 0.38195423 0.00000000 1.0 Ir Ir28 1 1.00000000 0.71064573 0.50000000 1.0 Ir Ir29 1 0.28935427 0.28935427 0.50000000 1.0 Ir Ir30 1 0.71064573 1.00000000 0.50000000 1.0 Ir Ir31 1 1.00000000 0.55174850 0.00000000 1.0 Ir Ir32 1 0.44825150 0.44825150 0.00000000 1.0 Ir Ir33 1 0.55174850 1.00000000 0.00000000 1.0 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir35 1 0.48690439 0.12593574 0.50000000 1.0