# generated using pymatgen data_Sc2P3Ir4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.71990216 _cell_length_b 12.71990253 _cell_length_c 3.87582365 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000161 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2P3Ir4 _chemical_formula_sum 'Sc8 P12 Ir16' _cell_volume 543.07797171 _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 Sc Sc0 1 0.44422124 1.00000000 0.00000000 1.0 Sc Sc1 1 1.00000000 0.44422124 0.00000000 1.0 Sc Sc2 1 0.55577876 0.55577876 0.00000000 1.0 Sc Sc3 1 0.33333300 0.66666700 0.00000000 1.0 Sc Sc4 1 0.66666700 0.33333300 0.00000000 1.0 Sc Sc5 1 0.81104562 0.00000000 0.50000000 1.0 Sc Sc6 1 0.00000000 0.81104562 0.50000000 1.0 Sc Sc7 1 0.18895438 0.18895438 0.50000000 1.0 P P8 1 0.17379928 0.00000000 0.00000000 1.0 P P9 1 0.00000000 0.17379928 0.00000000 1.0 P P10 1 0.82620072 0.82620072 0.00000000 1.0 P P11 1 0.17299535 0.48344939 0.50000000 1.0 P P12 1 0.51655061 0.68954596 0.50000000 1.0 P P13 1 0.31045404 0.82700465 0.50000000 1.0 P P14 1 0.68954596 0.51655061 0.50000000 1.0 P P15 1 0.82700465 0.31045404 0.50000000 1.0 P P16 1 0.48344939 0.17299535 0.50000000 1.0 P P17 1 0.64837696 0.00000000 0.00000000 1.0 P P18 1 0.00000000 0.64837696 0.00000000 1.0 P P19 1 0.35162304 0.35162304 0.00000000 1.0 Ir Ir20 1 0.36084551 0.49472037 0.50000000 1.0 Ir Ir21 1 0.50527963 0.86612615 0.50000000 1.0 Ir Ir22 1 0.13387385 0.63915449 0.50000000 1.0 Ir Ir23 1 0.86612615 0.50527963 0.50000000 1.0 Ir Ir24 1 0.63915449 0.13387385 0.50000000 1.0 Ir Ir25 1 0.49472037 0.36084551 0.50000000 1.0 Ir Ir26 1 0.17948658 0.36884714 0.00000000 1.0 Ir Ir27 1 0.63115286 0.81064044 0.00000000 1.0 Ir Ir28 1 0.18935956 0.82051342 0.00000000 1.0 Ir Ir29 1 0.81064044 0.63115286 0.00000000 1.0 Ir Ir30 1 0.82051342 0.18935956 0.00000000 1.0 Ir Ir31 1 0.36884714 0.17948658 0.00000000 1.0 Ir Ir32 1 0.27365320 1.00000000 0.50000000 1.0 Ir Ir33 1 1.00000000 0.27365320 0.50000000 1.0 Ir Ir34 1 0.72634680 0.72634680 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0