# generated using pymatgen data_Sc2Tc2B4Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17120851 _cell_length_b 8.44287020 _cell_length_c 9.79763649 _cell_angle_alpha 90.00024688 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Tc2B4Ir3 _chemical_formula_sum 'Sc4 Tc4 B8 Ir6' _cell_volume 262.32291712 _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 0.50000000 0.83886724 0.18140620 1.0 Sc Sc1 1 0.50000000 0.16113276 0.81859380 1.0 Sc Sc2 1 0.50000000 0.66112594 0.68142784 1.0 Sc Sc3 1 0.50000000 0.33887406 0.31857216 1.0 Tc Tc4 1 0.00000000 0.66140220 0.95254519 1.0 Tc Tc5 1 0.00000000 0.33859780 0.04745481 1.0 Tc Tc6 1 0.00000000 0.83859199 0.45254069 1.0 Tc Tc7 1 0.00000000 0.16140801 0.54745931 1.0 B B8 1 0.50000000 0.96470384 0.58857660 1.0 B B9 1 0.50000000 0.03529616 0.41142340 1.0 B B10 1 0.50000000 0.85143380 0.90037329 1.0 B B11 1 0.50000000 0.14856620 0.09962671 1.0 B B12 1 0.50000000 0.64857020 0.40036931 1.0 B B13 1 0.50000000 0.35142980 0.59963069 1.0 B B14 1 0.50000000 0.46471729 0.91142145 1.0 B B15 1 0.50000000 0.53528271 0.08857855 1.0 Ir Ir16 1 0.00000000 0.00000000 0.00000000 1.0 Ir Ir17 1 0.00000000 0.40733412 0.76169215 1.0 Ir Ir18 1 0.00000000 0.59266588 0.23830785 1.0 Ir Ir19 1 0.00000000 0.50000000 0.50000000 1.0 Ir Ir20 1 0.00000000 0.90733234 0.73831152 1.0 Ir Ir21 1 0.00000000 0.09266766 0.26168848 1.0