data_[Hg4I4]
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_1]
_cell_length_a [6.8263]
_cell_length_b [7.6301]
_cell_length_c [7.3153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HgI]
_chemical_formula_sum '[Hg4 I4]'
_cell_volume [347.0118]
_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  0.2155  0.6443  0.1818  1.0
  Hg  Hg1  2  0.4285  0.3362  0.7263  1.0
  I  I2  2  0.1164  0.5946  0.5515  1.0
  I  I3  2  0.2208  0.2622  0.0788  1.0
]