# generated using pymatgen data_Tm3P6Ir8Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94647136 _cell_length_b 11.09857070 _cell_length_c 12.62023012 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm3P6Ir8Ru _chemical_formula_sum 'Tm6 P12 Ir16 Ru2' _cell_volume 552.76849511 _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 Tm Tm0 1 0.00000000 0.50000000 0.52423131 1.0 Tm Tm1 1 0.50000000 0.00000000 0.47576869 1.0 Tm Tm2 1 0.50000000 0.82030317 0.20831510 1.0 Tm Tm3 1 0.50000000 0.17969683 0.20831510 1.0 Tm Tm4 1 0.00000000 0.67969683 0.79168490 1.0 Tm Tm5 1 0.00000000 0.32030317 0.79168490 1.0 P P6 1 0.50000000 0.50000000 0.87790549 1.0 P P7 1 0.00000000 0.00000000 0.12209451 1.0 P P8 1 0.50000000 0.50000000 0.35455088 1.0 P P9 1 0.00000000 0.00000000 0.64544912 1.0 P P10 1 0.50000000 0.31704944 0.61893921 1.0 P P11 1 0.50000000 0.68295056 0.61893921 1.0 P P12 1 0.00000000 0.18295056 0.38106079 1.0 P P13 1 0.00000000 0.81704944 0.38106079 1.0 P P14 1 0.50000000 0.84209033 0.88665126 1.0 P P15 1 0.50000000 0.15790967 0.88665126 1.0 P P16 1 0.00000000 0.65790967 0.11334874 1.0 P P17 1 0.00000000 0.34209033 0.11334874 1.0 Ir Ir18 1 0.50000000 0.50000000 0.70106127 1.0 Ir Ir19 1 0.00000000 0.00000000 0.29893873 1.0 Ir Ir20 1 0.00000000 0.50000000 0.99837174 1.0 Ir Ir21 1 0.50000000 0.00000000 0.00162826 1.0 Ir Ir22 1 0.50000000 0.33194232 0.98259974 1.0 Ir Ir23 1 0.50000000 0.66805768 0.98259974 1.0 Ir Ir24 1 0.00000000 0.16805768 0.01740026 1.0 Ir Ir25 1 0.00000000 0.83194232 0.01740026 1.0 Ir Ir26 1 0.50000000 0.30224861 0.43308090 1.0 Ir Ir27 1 0.50000000 0.69775139 0.43308090 1.0 Ir Ir28 1 0.00000000 0.19775139 0.56691910 1.0 Ir Ir29 1 0.00000000 0.80224861 0.56691910 1.0 Ir Ir30 1 0.50000000 0.87070894 0.71055582 1.0 Ir Ir31 1 0.50000000 0.12929106 0.71055582 1.0 Ir Ir32 1 0.00000000 0.62929106 0.28944418 1.0 Ir Ir33 1 0.00000000 0.37070894 0.28944418 1.0 Ru Ru34 1 0.50000000 0.50000000 0.17040573 1.0 Ru Ru35 1 0.00000000 0.00000000 0.82959427 1.0