data_[In4Hg12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5295]
_cell_length_b [4.8825]
_cell_length_c [9.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InHg3I]
_chemical_formula_sum '[In4 Hg12 I4]'
_cell_volume [708.4660]
_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
[
  In  In0  4  0.0768  0.5000  0.1603  1.0
  Hg  Hg1  4  0.0344  0.0000  0.3566  1.0
  Hg  Hg2  4  0.1163  0.5000  0.6731  1.0
  Hg  Hg3  4  0.2350  0.0000  0.6171  1.0
  I  I4  4  0.1469  0.0000  0.0187  1.0
]