# generated using pymatgen data_Th3Al(Ni6B)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96392122 _cell_length_b 4.96392153 _cell_length_c 11.06444420 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.89527377 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th3Al(Ni6B)2 _chemical_formula_sum 'Th3 Al1 Ni12 B2' _cell_volume 238.69192034 _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 Th Th0 1 0.00000000 0.00000000 0.00000000 1.0 Th Th1 1 0.00000000 0.00000000 0.67647798 1.0 Th Th2 1 0.00000000 0.00000000 0.32352202 1.0 Al Al3 1 0.50000000 0.50000000 0.50000000 1.0 Ni Ni4 1 0.50000000 0.00000000 0.50000000 1.0 Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0 Ni Ni6 1 0.66572370 0.33427630 0.68351906 1.0 Ni Ni7 1 0.33427630 0.66572370 0.68351906 1.0 Ni Ni8 1 0.33427630 0.66572370 0.31648094 1.0 Ni Ni9 1 0.66572370 0.33427630 0.31648094 1.0 Ni Ni10 1 0.50000000 0.50000000 0.86846578 1.0 Ni Ni11 1 0.50000000 0.00000000 0.86739555 1.0 Ni Ni12 1 0.00000000 0.50000000 0.86739555 1.0 Ni Ni13 1 0.50000000 0.50000000 0.13153422 1.0 Ni Ni14 1 0.50000000 0.00000000 0.13260445 1.0 Ni Ni15 1 0.00000000 0.50000000 0.13260445 1.0 B B16 1 0.66659676 0.33340324 0.00000000 1.0 B B17 1 0.33340324 0.66659676 0.00000000 1.0