# generated using pymatgen data_Sc2Tc6P7Ir6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38072814 _cell_length_b 9.38072905 _cell_length_c 3.92903559 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000025 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Tc6P7Ir6 _chemical_formula_sum 'Sc2 Tc6 P7 Ir6' _cell_volume 299.42615611 _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 Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0 Sc Sc1 1 0.66666700 0.33333300 0.50000000 1.0 Tc Tc2 1 0.60772931 0.77837663 0.00000000 1.0 Tc Tc3 1 0.17064732 0.39227069 0.00000000 1.0 Tc Tc4 1 0.22162337 0.82935268 0.00000000 1.0 Tc Tc5 1 0.42572142 0.54048380 0.50000000 1.0 Tc Tc6 1 0.11476238 0.57427858 0.50000000 1.0 Tc Tc7 1 0.45951620 0.88523762 0.50000000 1.0 P P8 1 0.63230982 0.54897242 0.00000000 1.0 P P9 1 0.91666260 0.36769018 0.00000000 1.0 P P10 1 0.45102758 0.08333740 0.00000000 1.0 P P11 1 0.73453505 0.94514657 0.50000000 1.0 P P12 1 0.21061152 0.26546495 0.50000000 1.0 P P13 1 0.05485343 0.78938848 0.50000000 1.0 P P14 1 0.33333300 0.66666700 0.00000000 1.0 Ir Ir15 1 0.40705460 0.30181265 0.00000000 1.0 Ir Ir16 1 0.89475705 0.59294540 0.00000000 1.0 Ir Ir17 1 0.69818735 0.10524295 0.00000000 1.0 Ir Ir18 1 0.78584510 0.72736372 0.50000000 1.0 Ir Ir19 1 0.94151863 0.21415490 0.50000000 1.0 Ir Ir20 1 0.27263628 0.05848137 0.50000000 1.0