# generated using pymatgen data_Ca3GaSiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85242043 _cell_length_b 7.51847797 _cell_length_c 13.75205552 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3GaSiIr2 _chemical_formula_sum 'Ca12 Ga4 Si4 Ir8' _cell_volume 605.10823966 _cell_formula_units_Z 4 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 0.13201205 0.60828808 0.09766142 1.0 Ca Ca1 1 0.13201205 0.89171192 0.90233858 1.0 Ca Ca2 1 0.86798795 0.10828808 0.40233858 1.0 Ca Ca3 1 0.86798795 0.39171192 0.59766142 1.0 Ca Ca4 1 0.86798795 0.39171192 0.90233858 1.0 Ca Ca5 1 0.86798795 0.10828808 0.09766142 1.0 Ca Ca6 1 0.13201205 0.89171192 0.59766142 1.0 Ca Ca7 1 0.13201205 0.60828808 0.40233858 1.0 Ca Ca8 1 0.37742804 0.26966425 0.25000000 1.0 Ca Ca9 1 0.37742804 0.23033575 0.75000000 1.0 Ca Ca10 1 0.62257196 0.76966425 0.25000000 1.0 Ca Ca11 1 0.62257196 0.73033575 0.75000000 1.0 Ga Ga12 1 0.83968157 0.42048737 0.25000000 1.0 Ga Ga13 1 0.83968157 0.07951263 0.75000000 1.0 Ga Ga14 1 0.16031843 0.92048737 0.25000000 1.0 Ga Ga15 1 0.16031843 0.57951263 0.75000000 1.0 Si Si16 1 0.42754671 0.25000000 0.00000000 1.0 Si Si17 1 0.57245329 0.75000000 0.50000000 1.0 Si Si18 1 0.57245329 0.75000000 0.00000000 1.0 Si Si19 1 0.42754671 0.25000000 0.50000000 1.0 Ir Ir20 1 0.63799196 0.47886723 0.08809836 1.0 Ir Ir21 1 0.63799196 0.02113277 0.91190164 1.0 Ir Ir22 1 0.36200804 0.97886723 0.41190164 1.0 Ir Ir23 1 0.36200804 0.52113277 0.58809836 1.0 Ir Ir24 1 0.36200804 0.52113277 0.91190164 1.0 Ir Ir25 1 0.36200804 0.97886723 0.08809836 1.0 Ir Ir26 1 0.63799196 0.02113277 0.58809836 1.0 Ir Ir27 1 0.63799196 0.47886723 0.41190164 1.0