data_[Hg2I2]
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 [P-1]
_cell_length_a [4.5164]
_cell_length_b [6.3081]
_cell_length_c [6.6966]
_cell_angle_alpha [68.7299]
_cell_angle_beta [76.0485]
_cell_angle_gamma [76.1347]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgI]
_chemical_formula_sum '[Hg2 I2]'
_cell_volume [170.0832]
_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  2  0.2958  0.1287  0.1075  1.0
  I  I1  2  0.2583  0.6779  0.6894  1.0
]