# generated using pymatgen data_CaPa(Ga3Ir)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55260361 _cell_length_b 7.56760126 _cell_length_c 9.37871817 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.91807957 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPa(Ga3Ir)3 _chemical_formula_sum 'Ca2 Pa2 Ga18 Ir6' _cell_volume 464.60829792 _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 0.66820414 0.99498380 0.75000000 1.0 Ca Ca1 1 0.33179586 0.00501620 0.25000000 1.0 Pa Pa2 1 0.00132121 0.66818665 0.75000000 1.0 Pa Pa3 1 0.99867879 0.33181335 0.25000000 1.0 Ga Ga4 1 0.13311930 0.12765925 0.75000000 1.0 Ga Ga5 1 0.86688070 0.87234075 0.25000000 1.0 Ga Ga6 1 0.99894040 0.32776717 0.58256094 1.0 Ga Ga7 1 0.00105960 0.67223283 0.41743906 1.0 Ga Ga8 1 0.00105960 0.67223283 0.08256094 1.0 Ga Ga9 1 0.34030051 0.00441849 0.92257599 1.0 Ga Ga10 1 0.99894040 0.32776717 0.91743906 1.0 Ga Ga11 1 0.65969949 0.99558151 0.07742401 1.0 Ga Ga12 1 0.65969949 0.99558151 0.42257599 1.0 Ga Ga13 1 0.34030051 0.00441849 0.57742401 1.0 Ga Ga14 1 0.33589366 0.33245733 0.06745757 1.0 Ga Ga15 1 0.66410634 0.66754267 0.93254243 1.0 Ga Ga16 1 0.66410634 0.66754267 0.56745757 1.0 Ga Ga17 1 0.33589366 0.33245733 0.43254243 1.0 Ga Ga18 1 0.33894520 0.54207177 0.75000000 1.0 Ga Ga19 1 0.66105480 0.45792823 0.25000000 1.0 Ga Ga20 1 0.54656556 0.34019888 0.75000000 1.0 Ga Ga21 1 0.45343444 0.65980112 0.25000000 1.0 Ir Ir22 1 0.67863632 0.33455416 0.49909490 1.0 Ir Ir23 1 0.32136368 0.66544584 0.50090510 1.0 Ir Ir24 1 0.32136368 0.66544584 0.99909490 1.0 Ir Ir25 1 0.67863632 0.33455416 0.00090510 1.0 Ir Ir26 1 0.00000000 0.00000000 0.50000000 1.0 Ir Ir27 1 0.00000000 0.00000000 0.00000000 1.0