data_[Zr12Hg4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9642]
_cell_length_b [3.2873]
_cell_length_c [9.5012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr3HgN]
_chemical_formula_sum '[Zr12 Hg4 N4]'
_cell_volume [373.5841]
_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
[
  Zr  Zr0  2  0.0955  0.5000  0.0999  1.0
  Zr  Zr1  2  0.2201  0.0000  0.3423  1.0
  Zr  Zr2  2  0.3217  0.5000  0.6191  1.0
  Zr  Zr3  2  0.3703  0.5000  0.1281  1.0
  Zr  Zr4  2  0.4774  0.0000  0.3854  1.0
  Zr  Zr5  2  0.4799  0.0000  0.8256  1.0
  Hg  Hg6  2  0.1002  0.0000  0.6127  1.0
  Hg  Hg7  2  0.2342  0.0000  0.8866  1.0
  N  N8  2  0.0458  0.0000  0.2390  1.0
  N  N9  2  0.3452  0.5000  0.3847  1.0
]