# generated using pymatgen data_Nb3Al2NiH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14103340 _cell_length_b 8.14103369 _cell_length_c 8.14103434 _cell_angle_alpha 60.00000547 _cell_angle_beta 60.00000426 _cell_angle_gamma 60.00000871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Al2NiH _chemical_formula_sum 'Nb12 Al8 Ni4 H4' _cell_volume 381.52564723 _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 Nb Nb0 1 0.80186441 0.80186441 0.19813559 1.0 Nb Nb1 1 0.19813559 0.19813559 0.80186441 1.0 Nb Nb2 1 0.80186441 0.19813559 0.80186441 1.0 Nb Nb3 1 0.19813559 0.80186441 0.19813559 1.0 Nb Nb4 1 0.19813559 0.80186441 0.80186441 1.0 Nb Nb5 1 0.80186441 0.19813559 0.19813559 1.0 Nb Nb6 1 0.44813559 0.44813559 0.05186441 1.0 Nb Nb7 1 0.05186441 0.05186441 0.44813559 1.0 Nb Nb8 1 0.44813559 0.05186441 0.44813559 1.0 Nb Nb9 1 0.05186441 0.44813559 0.05186441 1.0 Nb Nb10 1 0.05186441 0.44813559 0.44813559 1.0 Nb Nb11 1 0.44813559 0.05186441 0.05186441 1.0 Al Al12 1 0.74931540 0.41689487 0.41689487 1.0 Al Al13 1 0.41689487 0.74931540 0.41689487 1.0 Al Al14 1 0.41689487 0.41689487 0.74931540 1.0 Al Al15 1 0.41689487 0.41689487 0.41689487 1.0 Al Al16 1 0.50068460 0.83310513 0.83310513 1.0 Al Al17 1 0.83310513 0.50068460 0.83310513 1.0 Al Al18 1 0.83310513 0.83310513 0.50068460 1.0 Al Al19 1 0.83310513 0.83310513 0.83310513 1.0 Ni Ni20 1 0.12500000 0.62500000 0.62500000 1.0 Ni Ni21 1 0.62500000 0.12500000 0.62500000 1.0 Ni Ni22 1 0.62500000 0.62500000 0.12500000 1.0 Ni Ni23 1 0.62500000 0.62500000 0.62500000 1.0 H H24 1 0.62500000 0.12500000 0.12500000 1.0 H H25 1 0.12500000 0.62500000 0.12500000 1.0 H H26 1 0.12500000 0.12500000 0.62500000 1.0 H H27 1 0.12500000 0.12500000 0.12500000 1.0