# generated using pymatgen data_LiHf6TiH16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55162279 _cell_length_b 6.55162239 _cell_length_c 6.55162318 _cell_angle_alpha 60.00000096 _cell_angle_beta 60.00000302 _cell_angle_gamma 59.99999995 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHf6TiH16 _chemical_formula_sum 'Li1 Hf6 Ti1 H16' _cell_volume 198.85278099 _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 Li Li0 1 0.00000000 0.00000000 0.00000000 1.0 Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0 Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0 Hf Hf3 1 0.00000000 0.50000000 0.50000000 1.0 Hf Hf4 1 0.50000000 0.50000000 0.00000000 1.0 Hf Hf5 1 0.00000000 0.50000000 0.00000000 1.0 Hf Hf6 1 0.50000000 0.00000000 0.00000000 1.0 Ti Ti7 1 0.50000000 0.50000000 0.50000000 1.0 H H8 1 0.87660479 0.87660479 0.37018662 1.0 H H9 1 0.87660479 0.37018662 0.87660479 1.0 H H10 1 0.37018662 0.87660479 0.87660479 1.0 H H11 1 0.87660479 0.87660479 0.87660479 1.0 H H12 1 0.12339521 0.12339521 0.62981338 1.0 H H13 1 0.12339521 0.62981338 0.12339521 1.0 H H14 1 0.62981338 0.12339521 0.12339521 1.0 H H15 1 0.12339521 0.12339521 0.12339521 1.0 H H16 1 0.62171490 0.62171490 0.13485629 1.0 H H17 1 0.62171490 0.13485629 0.62171490 1.0 H H18 1 0.13485629 0.62171490 0.62171490 1.0 H H19 1 0.62171490 0.62171490 0.62171490 1.0 H H20 1 0.37828510 0.37828510 0.86514371 1.0 H H21 1 0.37828510 0.86514371 0.37828510 1.0 H H22 1 0.86514371 0.37828510 0.37828510 1.0 H H23 1 0.37828510 0.37828510 0.37828510 1.0