data_[Ti18Hg6N6]
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 [R-3c]
_cell_length_a [7.5619]
_cell_length_b [7.5619]
_cell_length_c [10.0154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ti3HgN]
_chemical_formula_sum '[Ti18 Hg6 N6]'
_cell_volume [495.9757]
_cell_formula_units_Z [6]
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  18  0.0000  0.2491  0.2500  1
  Hg  Hg1  6  0.0000  0.0000  0.0000  1
  N  N2  6  0.0000  0.0000  0.2500  1
]