# generated using pymatgen data_Mg6TiH16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70907722 _cell_length_b 6.70907722 _cell_length_c 6.70907722 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg6TiH16 _chemical_formula_sum 'Mg6 Ti1 H16' _cell_volume 213.53711673 _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 Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0 Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0 Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0 Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0 Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0 Mg Mg5 1 0.50000000 0.00000000 0.00000000 1.0 Ti Ti6 1 0.00000000 0.00000000 0.00000000 1.0 H H7 1 0.88713400 0.88713400 0.33859900 1.0 H H8 1 0.88713400 0.33859900 0.88713400 1.0 H H9 1 0.33859900 0.88713400 0.88713400 1.0 H H10 1 0.88713400 0.88713400 0.88713400 1.0 H H11 1 0.11286600 0.11286600 0.66140100 1.0 H H12 1 0.11286600 0.66140100 0.11286600 1.0 H H13 1 0.66140100 0.11286600 0.11286600 1.0 H H14 1 0.11286600 0.11286600 0.11286600 1.0 H H15 1 0.64413900 0.64413900 0.06758300 1.0 H H16 1 0.64413900 0.06758300 0.64413900 1.0 H H17 1 0.06758300 0.64413900 0.64413900 1.0 H H18 1 0.64413900 0.64413900 0.64413900 1.0 H H19 1 0.35586100 0.35586100 0.93241700 1.0 H H20 1 0.35586100 0.93241700 0.35586100 1.0 H H21 1 0.93241700 0.35586100 0.35586100 1.0 H H22 1 0.35586100 0.35586100 0.35586100 1.0