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 [Cm]
_cell_length_a [12.8961]
_cell_length_b [3.0618]
_cell_length_c [9.8787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3HgN]
_chemical_formula_sum '[Ti12 Hg4 N4]'
_cell_volume [301.3633]
_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  2  0.1029  0.5000  0.9576  1.0
  Ti  Ti1  2  0.1079  0.0000  0.4749  1.0
  Ti  Ti2  2  0.2291  0.0000  0.8323  1.0
  Ti  Ti3  2  0.2415  0.5000  0.3474  1.0
  Ti  Ti4  2  0.3504  0.5000  0.6987  1.0
  Ti  Ti5  2  0.4872  0.0000  0.6037  1.0
  Hg  Hg6  2  0.3545  0.0000  0.2147  1.0
  Hg  Hg7  2  0.4870  0.5000  0.0841  1.0
  N  N8  2  0.1705  0.5000  0.6527  1.0
  N  N9  2  0.2881  0.0000  0.5156  1.0
]