# generated using pymatgen data_Ca2(Ga3Ir)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46743860 _cell_length_b 7.46743796 _cell_length_c 9.67537813 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.49954032 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2(Ga3Ir)3 _chemical_formula_sum 'Ca4 Ga18 Ir6' _cell_volume 469.58041747 _cell_formula_units_Z 2 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 0.99737435 0.66982597 0.75000000 1.0 Ca Ca1 1 0.00262565 0.33017403 0.25000000 1.0 Ca Ca2 1 0.66982597 0.99737435 0.75000000 1.0 Ca Ca3 1 0.33017403 0.00262565 0.25000000 1.0 Ga Ga4 1 0.13070430 0.13070430 0.75000000 1.0 Ga Ga5 1 0.86929570 0.86929570 0.25000000 1.0 Ga Ga6 1 0.00392217 0.33516256 0.57521795 1.0 Ga Ga7 1 0.99607783 0.66483744 0.42478205 1.0 Ga Ga8 1 0.99607783 0.66483744 0.07521795 1.0 Ga Ga9 1 0.33516256 0.00392217 0.92478205 1.0 Ga Ga10 1 0.00392217 0.33516256 0.92478205 1.0 Ga Ga11 1 0.66483744 0.99607783 0.07521795 1.0 Ga Ga12 1 0.66483744 0.99607783 0.42478205 1.0 Ga Ga13 1 0.33516256 0.00392217 0.57521795 1.0 Ga Ga14 1 0.33583770 0.33583770 0.06146450 1.0 Ga Ga15 1 0.66416230 0.66416230 0.93853550 1.0 Ga Ga16 1 0.66416230 0.66416230 0.56146450 1.0 Ga Ga17 1 0.33583770 0.33583770 0.43853550 1.0 Ga Ga18 1 0.33536875 0.54426555 0.75000000 1.0 Ga Ga19 1 0.66463125 0.45573445 0.25000000 1.0 Ga Ga20 1 0.54426556 0.33536875 0.75000000 1.0 Ga Ga21 1 0.45573444 0.66463125 0.25000000 1.0 Ir Ir22 1 0.67193108 0.32806892 0.50000000 1.0 Ir Ir23 1 0.32806892 0.67193108 0.50000000 1.0 Ir Ir24 1 0.32806892 0.67193108 0.00000000 1.0 Ir Ir25 1 0.67193108 0.32806892 0.00000000 1.0 Ir Ir26 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir27 1 0.00000000 0.00000000 0.00000000 1.0