data_[Hg5I2]
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 [P31m]
_cell_length_a [5.6793]
_cell_length_b [5.6793]
_cell_length_c [21.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Hg5I2]
_chemical_formula_sum '[Hg5 I2]'
_cell_volume [597.3581]
_cell_formula_units_Z [1]
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  3  0.0000  0.3317  0.3758  1
  Hg  Hg1  2  0.3333  0.6667  0.5120  1
  I  I2  2  0.3333  0.6667  0.6743  1
]