# generated using pymatgen data_Ti16Hg4N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97272400 _cell_length_b 3.97272400 _cell_length_c 32.14014200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti16Hg4N5 _chemical_formula_sum 'Ti16 Hg4 N5' _cell_volume 507.25294752 _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 Ti Ti0 1 0.50000000 0.50000000 0.02612600 1.0 Ti Ti1 1 0.50000000 0.50000000 0.17387400 1.0 Ti Ti2 1 0.50000000 0.50000000 0.34873600 1.0 Ti Ti3 1 0.50000000 0.50000000 0.60000000 1.0 Ti Ti4 1 0.50000000 0.50000000 0.85126400 1.0 Ti Ti5 1 0.50000000 0.00000000 0.10000000 1.0 Ti Ti6 1 0.50000000 0.00000000 0.40956300 1.0 Ti Ti7 1 0.50000000 0.00000000 0.54967100 1.0 Ti Ti8 1 0.50000000 0.00000000 0.65032900 1.0 Ti Ti9 1 0.50000000 0.00000000 0.79043700 1.0 Ti Ti10 1 0.00000000 0.50000000 0.10000000 1.0 Ti Ti11 1 0.00000000 0.50000000 0.40956300 1.0 Ti Ti12 1 0.00000000 0.50000000 0.54967100 1.0 Ti Ti13 1 0.00000000 0.50000000 0.65032900 1.0 Ti Ti14 1 0.00000000 0.50000000 0.79043700 1.0 Ti Ti15 1 0.50000000 0.50000000 0.10000000 1.0 Hg Hg16 1 0.50000000 0.50000000 0.26067000 1.0 Hg Hg17 1 0.50000000 0.50000000 0.47936800 1.0 Hg Hg18 1 0.50000000 0.50000000 0.72063200 1.0 Hg Hg19 1 0.50000000 0.50000000 0.93933000 1.0 N N20 1 0.00000000 0.00000000 0.05714300 1.0 N N21 1 0.00000000 0.00000000 0.14285700 1.0 N N22 1 0.00000000 0.00000000 0.40319700 1.0 N N23 1 0.00000000 0.00000000 0.60000000 1.0 N N24 1 0.00000000 0.00000000 0.79680300 1.0