# generated using pymatgen data_Ca5Si12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.74869549 _cell_length_b 12.74869652 _cell_length_c 3.99795327 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Si12Ir19 _chemical_formula_sum 'Ca5 Si12 Ir19' _cell_volume 562.72972226 _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 0.18190902 0.50000000 1.0 Ca Ca1 1 0.81809098 0.81809098 0.50000000 1.0 Ca Ca2 1 0.18190902 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 0.47953942 0.31210678 0.50000000 1.0 Si Si6 1 0.81667984 1.00000000 0.00000000 1.0 Si Si7 1 0.18332016 0.18332016 0.00000000 1.0 Si Si8 1 1.00000000 0.81667984 0.00000000 1.0 Si Si9 1 0.36969333 0.00000000 0.00000000 1.0 Si Si10 1 0.68789322 0.16743363 0.50000000 1.0 Si Si11 1 0.83256637 0.52046058 0.50000000 1.0 Si Si12 1 0.52046058 0.83256637 0.50000000 1.0 Si Si13 1 0.16743363 0.68789322 0.50000000 1.0 Si Si14 1 0.31210678 0.47953942 0.50000000 1.0 Si Si15 1 0.00000000 0.36969333 0.00000000 1.0 Si Si16 1 0.63030667 0.63030667 0.00000000 1.0 Ir Ir17 1 0.80534390 0.18392945 0.00000000 1.0 Ir Ir18 1 0.37858456 0.19465610 0.00000000 1.0 Ir Ir19 1 0.63886555 0.51299365 0.50000000 1.0 Ir Ir20 1 0.87412811 0.36113445 0.50000000 1.0 Ir Ir21 1 0.36113445 0.87412811 0.50000000 1.0 Ir Ir22 1 0.51299365 0.63886555 0.50000000 1.0 Ir Ir23 1 0.12587189 0.48700635 0.50000000 1.0 Ir Ir24 1 0.81607055 0.62141544 0.00000000 1.0 Ir Ir25 1 0.62141544 0.81607055 0.00000000 1.0 Ir Ir26 1 0.18392945 0.80534390 0.00000000 1.0 Ir Ir27 1 0.19465610 0.37858456 0.00000000 1.0 Ir Ir28 1 1.00000000 0.71662950 0.50000000 1.0 Ir Ir29 1 0.28337050 0.28337050 0.50000000 1.0 Ir Ir30 1 0.71662950 1.00000000 0.50000000 1.0 Ir Ir31 1 1.00000000 0.55305534 0.00000000 1.0 Ir Ir32 1 0.44694466 0.44694466 0.00000000 1.0 Ir Ir33 1 0.55305534 1.00000000 0.00000000 1.0 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir35 1 0.48700635 0.12587189 0.50000000 1.0