# generated using pymatgen data_Hf4Ta2TiH16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37594797 _cell_length_b 6.37594851 _cell_length_c 6.61714707 _cell_angle_alpha 58.74051365 _cell_angle_beta 58.74051069 _cell_angle_gamma 62.51896780 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf4Ta2TiH16 _chemical_formula_sum 'Hf4 Ta2 Ti1 H16' _cell_volume 189.64919159 _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 Hf Hf0 1 0.50000000 0.00000000 0.50000000 1.0 Hf Hf1 1 0.00000000 0.50000000 0.50000000 1.0 Hf Hf2 1 0.00000000 0.50000000 0.00000000 1.0 Hf Hf3 1 0.50000000 0.00000000 0.00000000 1.0 Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0 Ta Ta5 1 0.50000000 0.50000000 0.00000000 1.0 Ti Ti6 1 0.00000000 0.00000000 0.00000000 1.0 H H7 1 0.88124431 0.88124431 0.36666023 1.0 H H8 1 0.87085216 0.36666023 0.88124431 1.0 H H9 1 0.36666023 0.87085216 0.88124431 1.0 H H10 1 0.88124431 0.88124431 0.87085216 1.0 H H11 1 0.11875569 0.11875569 0.63333977 1.0 H H12 1 0.12914784 0.63333977 0.11875569 1.0 H H13 1 0.63333977 0.12914784 0.11875569 1.0 H H14 1 0.11875569 0.11875569 0.12914784 1.0 H H15 1 0.61696140 0.61696140 0.13185616 1.0 H H16 1 0.63422203 0.13185616 0.61696140 1.0 H H17 1 0.13185616 0.63422203 0.61696140 1.0 H H18 1 0.61696140 0.61696140 0.63422203 1.0 H H19 1 0.38303860 0.38303860 0.86814384 1.0 H H20 1 0.36577797 0.86814384 0.38303860 1.0 H H21 1 0.86814384 0.36577797 0.38303860 1.0 H H22 1 0.38303860 0.38303860 0.36577797 1.0