data_[Ti24Hg8N8]
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 [C2/c]
_cell_length_a [9.6376]
_cell_length_b [12.1547]
_cell_length_c [5.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3HgN]
_chemical_formula_sum '[Ti24 Hg8 N8]'
_cell_volume [604.8285]
_cell_formula_units_Z [8]
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  8  0.1124  0.0688  0.9188  1.0
  Ti  Ti1  8  0.1226  0.1863  0.4168  1.0
  Ti  Ti2  8  0.1252  0.3077  0.9434  1.0
  Hg  Hg3  8  0.1381  0.4346  0.4425  1.0
  N  N4  4  0.0000  0.0632  0.2500  1.0
  N  N5  4  0.0000  0.1957  0.7500  1.0
]