data_[Ni12Hg4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.7794]
_cell_length_b [4.7590]
_cell_length_c [4.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ni3HgN]
_chemical_formula_sum '[Ni12 Hg4 N4]'
_cell_volume [279.9773]
_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
[
  Ni  Ni0  4  0.1028  0.8489  0.5911  1.0
  Ni  Ni1  4  0.2136  0.1661  0.0329  1.0
  Ni  Ni2  4  0.2176  0.3092  0.5387  1.0
  Hg  Hg3  2  0.0000  0.3636  0.5000  1.0
  Hg  Hg4  2  0.0000  0.8990  0.0000  1.0
  N  N5  4  0.2448  0.9811  0.7465  1.0
]