# generated using pymatgen data_Sc2FeB2Ir4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38833523 _cell_length_b 9.38833523 _cell_length_c 2.99695831 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeB2Ir4Ru _chemical_formula_sum 'Sc4 Fe2 B4 Ir8 Ru2' _cell_volume 264.15441841 _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 Sc Sc0 1 0.67341470 0.17341470 0.00000000 1.0 Sc Sc1 1 0.32658530 0.82658530 0.00000000 1.0 Sc Sc2 1 0.17341470 0.32658530 0.00000000 1.0 Sc Sc3 1 0.82658530 0.67341470 0.00000000 1.0 Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0 B B6 1 0.12262008 0.62262008 0.00000000 1.0 B B7 1 0.87737992 0.37737992 0.00000000 1.0 B B8 1 0.62262008 0.87737992 0.00000000 1.0 B B9 1 0.37737992 0.12262008 0.00000000 1.0 Ir Ir10 1 0.57093709 0.71437241 0.50000000 1.0 Ir Ir11 1 0.42906291 0.28562759 0.50000000 1.0 Ir Ir12 1 0.07093709 0.78562759 0.50000000 1.0 Ir Ir13 1 0.92906291 0.21437241 0.50000000 1.0 Ir Ir14 1 0.28562759 0.57093709 0.50000000 1.0 Ir Ir15 1 0.71437241 0.42906291 0.50000000 1.0 Ir Ir16 1 0.21437241 0.07093709 0.50000000 1.0 Ir Ir17 1 0.78562759 0.92906291 0.50000000 1.0 Ru Ru18 1 0.50000000 0.00000000 0.50000000 1.0 Ru Ru19 1 0.00000000 0.50000000 0.50000000 1.0