data_[In24Hg36I36]
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 [R-3]
_cell_length_a [15.9167]
_cell_length_b [15.9167]
_cell_length_c [18.0836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In2(HgI)3]
_chemical_formula_sum '[In24 Hg36 I36]'
_cell_volume [3967.5617]
_cell_formula_units_Z [12]
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  18  0.0089  0.5154  0.2483  1
  In  In1  6  0.0000  0.0000  0.2327  1
  Hg  Hg2  18  0.0063  0.8478  0.6754  1
  Hg  Hg3  18  0.0467  0.6108  0.6095  1
  I  I4  18  0.0050  0.1669  0.8566  1
  I  I5  18  0.0600  0.8007  0.4286  1
]