# generated using pymatgen data_Sc3Al2CuO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49088790 _cell_length_b 8.49088806 _cell_length_c 8.49088695 _cell_angle_alpha 59.99999665 _cell_angle_beta 59.99999603 _cell_angle_gamma 59.99999798 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3Al2CuO _chemical_formula_sum 'Sc12 Al8 Cu4 O4' _cell_volume 432.85680828 _cell_formula_units_Z 4 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 0.81230563 0.81230563 0.18769437 1.0 Sc Sc1 1 0.06230563 0.43769437 0.43769437 1.0 Sc Sc2 1 0.43769437 0.06230563 0.06230563 1.0 Sc Sc3 1 0.06230563 0.06230563 0.43769437 1.0 Sc Sc4 1 0.06230563 0.43769437 0.06230563 1.0 Sc Sc5 1 0.43769437 0.06230563 0.43769437 1.0 Sc Sc6 1 0.18769437 0.81230563 0.18769437 1.0 Sc Sc7 1 0.18769437 0.81230563 0.81230563 1.0 Sc Sc8 1 0.81230563 0.18769437 0.18769437 1.0 Sc Sc9 1 0.81230563 0.18769437 0.81230563 1.0 Sc Sc10 1 0.43769437 0.43769437 0.06230563 1.0 Sc Sc11 1 0.18769437 0.18769437 0.81230563 1.0 Al Al12 1 0.42011792 0.73964625 0.42011792 1.0 Al Al13 1 0.82988208 0.82988208 0.51035375 1.0 Al Al14 1 0.51035375 0.82988208 0.82988208 1.0 Al Al15 1 0.82988208 0.82988208 0.82988208 1.0 Al Al16 1 0.73964625 0.42011792 0.42011792 1.0 Al Al17 1 0.42011792 0.42011792 0.42011792 1.0 Al Al18 1 0.42011792 0.42011792 0.73964625 1.0 Al Al19 1 0.82988208 0.51035375 0.82988208 1.0 Cu Cu20 1 0.62500000 0.12500000 0.62500000 1.0 Cu Cu21 1 0.62500000 0.62500000 0.12500000 1.0 Cu Cu22 1 0.12500000 0.62500000 0.62500000 1.0 Cu Cu23 1 0.62500000 0.62500000 0.62500000 1.0 O O24 1 0.12500000 0.62500000 0.12500000 1.0 O O25 1 0.12500000 0.12500000 0.62500000 1.0 O O26 1 0.62500000 0.12500000 0.12500000 1.0 O O27 1 0.12500000 0.12500000 0.12500000 1.0