# generated using pymatgen data_TmTh(B2Ir3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63277192 _cell_length_b 5.63277079 _cell_length_c 8.63611092 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000086 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmTh(B2Ir3)3 _chemical_formula_sum 'Tm1 Th1 B6 Ir9' _cell_volume 237.29745771 _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 Tm Tm0 1 0.00000000 0.00000000 0.29118093 1.0 Th Th1 1 0.00000000 0.00000000 0.69755140 1.0 B B2 1 0.66666700 0.33333300 0.00254218 1.0 B B3 1 0.33333300 0.66666700 0.00254218 1.0 B B4 1 0.66666700 0.33333300 0.66742535 1.0 B B5 1 0.33333300 0.66666700 0.66742535 1.0 B B6 1 0.33333300 0.66666700 0.33238490 1.0 B B7 1 0.66666700 0.33333300 0.33238490 1.0 Ir Ir8 1 0.50000000 0.50000000 0.83819362 1.0 Ir Ir9 1 0.50000000 0.00000000 0.83819362 1.0 Ir Ir10 1 0.00000000 0.50000000 0.83819362 1.0 Ir Ir11 1 0.50000000 0.50000000 0.16495006 1.0 Ir Ir12 1 0.50000000 0.00000000 0.16495006 1.0 Ir Ir13 1 0.00000000 0.50000000 0.16495006 1.0 Ir Ir14 1 0.50000000 0.50000000 0.49904358 1.0 Ir Ir15 1 0.50000000 0.00000000 0.49904358 1.0 Ir Ir16 1 0.00000000 0.50000000 0.49904358 1.0