# generated using pymatgen data_Er3Th5(P3Ir4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.01274984 _cell_length_b 13.01275104 _cell_length_c 4.05735999 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000192 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er3Th5(P3Ir4)4 _chemical_formula_sum 'Er3 Th5 P12 Ir16' _cell_volume 594.99370051 _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 Er Er0 1 0.00000000 0.44447406 0.50000000 1.0 Er Er1 1 0.55552594 0.55552594 0.50000000 1.0 Er Er2 1 0.44447406 1.00000000 0.50000000 1.0 Th Th3 1 0.33333300 0.66666700 0.50000000 1.0 Th Th4 1 0.66666700 0.33333300 0.50000000 1.0 Th Th5 1 0.00000000 0.81701298 0.00000000 1.0 Th Th6 1 0.18298702 0.18298702 0.00000000 1.0 Th Th7 1 0.81701298 1.00000000 0.00000000 1.0 P P8 1 1.00000000 0.64890668 0.50000000 1.0 P P9 1 0.35109332 0.35109332 0.50000000 1.0 P P10 1 0.64890668 0.00000000 0.50000000 1.0 P P11 1 0.52042046 0.68711849 0.00000000 1.0 P P12 1 0.31288151 0.83330197 0.00000000 1.0 P P13 1 0.16669803 0.47957954 0.00000000 1.0 P P14 1 0.47957954 0.16669803 0.00000000 1.0 P P15 1 0.68711849 0.52042046 0.00000000 1.0 P P16 1 0.83330197 0.31288151 0.00000000 1.0 P P17 1 1.00000000 0.17786964 0.50000000 1.0 P P18 1 0.82213036 0.82213036 0.50000000 1.0 P P19 1 0.17786964 0.00000000 0.50000000 1.0 Ir Ir20 1 0.50790876 0.86228563 0.00000000 1.0 Ir Ir21 1 0.13771437 0.64562413 0.00000000 1.0 Ir Ir22 1 0.35437587 0.49209124 0.00000000 1.0 Ir Ir23 1 0.49209124 0.35437587 0.00000000 1.0 Ir Ir24 1 0.86228563 0.50790876 0.00000000 1.0 Ir Ir25 1 0.64562413 0.13771437 0.00000000 1.0 Ir Ir26 1 1.00000000 0.27913367 0.00000000 1.0 Ir Ir27 1 0.72086633 0.72086633 0.00000000 1.0 Ir Ir28 1 0.27913367 0.00000000 0.00000000 1.0 Ir Ir29 1 0.63049918 0.80938969 0.50000000 1.0 Ir Ir30 1 0.19061031 0.82111049 0.50000000 1.0 Ir Ir31 1 0.17888951 0.36950082 0.50000000 1.0 Ir Ir32 1 0.36950082 0.17888951 0.50000000 1.0 Ir Ir33 1 0.80938969 0.63049918 0.50000000 1.0 Ir Ir34 1 0.82111049 0.19061031 0.50000000 1.0 Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0