data_[Hg2I6]
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 [P1]
_cell_length_a [7.6615]
_cell_length_b [7.6844]
_cell_length_c [8.1458]
_cell_angle_alpha [73.0409]
_cell_angle_beta [78.7660]
_cell_angle_gamma [69.4505]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgI3]
_chemical_formula_sum '[Hg2 I6]'
_cell_volume [427.2358]
_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  1  0.3733  0.7399  0.0605  1.0
  Hg  Hg1  1  0.9849  0.3459  0.0672  1.0
  I  I2  1  0.0612  0.9442  0.2533  1.0
  I  I3  1  0.3455  0.3682  0.0958  1.0
  I  I4  1  0.4845  0.9042  0.7095  1.0
  I  I5  1  0.7115  0.6118  0.2358  1.0
  I  I6  1  0.7275  0.1176  0.7275  1.0
  I  I7  1  0.9516  0.3615  0.7194  1.0
]