data_[In4Hg4I3]
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 [P-1]
_cell_length_a [4.6923]
_cell_length_b [9.4444]
_cell_length_c [9.8472]
_cell_angle_alpha [63.1731]
_cell_angle_beta [88.7915]
_cell_angle_gamma [77.0035]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In4Hg4I3]
_chemical_formula_sum '[In4 Hg4 I3]'
_cell_volume [377.8189]
_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
[
  In  In0  2  0.2033  0.5920  0.7194  1
  In  In1  2  0.4580  0.0341  0.7569  1
  Hg  Hg2  2  0.2978  0.3910  0.4953  1
  Hg  Hg3  2  0.3193  0.3575  0.0918  1
  I  I4  2  0.1391  0.7621  0.1386  1
  I  I5  1  0.0000  0.0000  0.5000  1
]