data_[Ti12Hg4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7548]
_cell_length_b [5.4661]
_cell_length_c [7.8639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti3HgN]
_chemical_formula_sum '[Ti12 Hg4 N4]'
_cell_volume [310.1592]
_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
[
  Ti  Ti0  4  0.0449  0.5855  0.8460  1
  Ti  Ti1  4  0.1764  0.0590  0.0326  1
  Ti  Ti2  4  0.3252  0.6390  0.2576  1
  Hg  Hg3  4  0.3894  0.1760  0.3908  1
  N  N4  4  0.0638  0.7483  0.6010  1
]