data_[Hg6I2]
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 [6.7343]
_cell_length_b [6.7596]
_cell_length_c [7.3473]
_cell_angle_alpha [96.6523]
_cell_angle_beta [107.1990]
_cell_angle_gamma [116.8873]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg3I]
_chemical_formula_sum '[Hg6 I2]'
_cell_volume [272.4650]
_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  0.1509  0.8934  0.2932  1.0
  Hg  Hg1  2  0.3619  0.5285  0.8133  1.0
  Hg  Hg2  2  0.4010  0.6465  0.4081  1.0
  I  I3  2  0.1364  0.8510  0.8054  1.0
]