data_[Hg4I8]
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
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.3918]
_cell_length_b [4.3918]
_cell_length_c [29.7001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HgI2]
_chemical_formula_sum '[Hg4 I8]'
_cell_volume [496.1060]
_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
[
  Hg  Hg0  2  0.3333  0.6667  0.2500  1.0
  Hg  Hg1  2  0.3333  0.6667  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0588  1.0
  I  I3  2  0.0000  0.0000  0.3089  1.0
  I  I4  2  0.3333  0.6667  0.6912  1.0
  I  I5  2  0.3333  0.6667  0.9411  1.0
]