data_[Hg4I6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2630]
_cell_length_b [4.2672]
_cell_length_c [10.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg2I3N2]
_chemical_formula_sum '[Hg4 I6 N4]'
_cell_volume [525.0775]
_cell_formula_units_Z [2]
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
[
  Hg  Hg0  4  0.1738  0.5000  0.0811  1
  I  I1  4  0.1426  0.5000  0.7518  1
  I  I2  2  0.0000  0.0000  0.0000  1
  N  N3  4  0.0635  0.0000  0.4095  1
]