# generated using pymatgen data_Pa5Ti3(P3Ir4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.69544290 _cell_length_b 12.69544277 _cell_length_c 3.98585996 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pa5Ti3(P3Ir4)4 _chemical_formula_sum 'Pa5 Ti3 P12 Ir16' _cell_volume 556.35036163 _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 Pa Pa0 1 0.33333300 0.66666700 0.50000000 1.0 Pa Pa1 1 0.66666700 0.33333300 0.50000000 1.0 Pa Pa2 1 1.00000000 0.81526250 0.00000000 1.0 Pa Pa3 1 0.18473750 0.18473750 0.00000000 1.0 Pa Pa4 1 0.81526250 0.00000000 0.00000000 1.0 Ti Ti5 1 0.00000000 0.45104851 0.50000000 1.0 Ti Ti6 1 0.54895149 0.54895149 0.50000000 1.0 Ti Ti7 1 0.45104851 0.00000000 0.50000000 1.0 P P8 1 1.00000000 0.63323649 0.50000000 1.0 P P9 1 0.36676351 0.36676351 0.50000000 1.0 P P10 1 0.63323649 0.00000000 0.50000000 1.0 P P11 1 0.51944714 0.68267155 0.00000000 1.0 P P12 1 0.31732845 0.83677659 0.00000000 1.0 P P13 1 0.16322341 0.48055286 0.00000000 1.0 P P14 1 0.48055286 0.16322341 0.00000000 1.0 P P15 1 0.68267155 0.51944714 0.00000000 1.0 P P16 1 0.83677659 0.31732845 0.00000000 1.0 P P17 1 0.00000000 0.17698361 0.50000000 1.0 P P18 1 0.82301639 0.82301639 0.50000000 1.0 P P19 1 0.17698361 0.00000000 0.50000000 1.0 Ir Ir20 1 0.50810529 0.86400566 0.00000000 1.0 Ir Ir21 1 0.13599434 0.64410063 0.00000000 1.0 Ir Ir22 1 0.35589937 0.49189471 0.00000000 1.0 Ir Ir23 1 0.49189471 0.35589937 0.00000000 1.0 Ir Ir24 1 0.86400566 0.50810529 0.00000000 1.0 Ir Ir25 1 0.64410063 0.13599434 0.00000000 1.0 Ir Ir26 1 1.00000000 0.28190845 0.00000000 1.0 Ir Ir27 1 0.71809155 0.71809155 0.00000000 1.0 Ir Ir28 1 0.28190845 0.00000000 0.00000000 1.0 Ir Ir29 1 0.62967351 0.80955044 0.50000000 1.0 Ir Ir30 1 0.19044956 0.82012208 0.50000000 1.0 Ir Ir31 1 0.17987792 0.37032649 0.50000000 1.0 Ir Ir32 1 0.37032649 0.17987792 0.50000000 1.0 Ir Ir33 1 0.80955044 0.62967351 0.50000000 1.0 Ir Ir34 1 0.82012208 0.19044956 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0