data_[Hg8I8]
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 [P2_12_12_1]
_cell_length_a [6.6156]
_cell_length_b [8.5051]
_cell_length_c [12.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgI]
_chemical_formula_sum '[Hg8 I8]'
_cell_volume [676.0838]
_cell_formula_units_Z [8]
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  0.0988  0.3887  0.3587  1.0
  Hg  Hg1  4  0.2377  0.0317  0.0780  1.0
  I  I2  4  0.0717  0.7907  0.8009  1.0
  I  I3  4  0.0761  0.4161  0.0512  1.0
]