data_[In4Hg8I6]
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 [13.9293]
_cell_length_b [4.6072]
_cell_length_c [11.2428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2Hg4I3]
_chemical_formula_sum '[In4 Hg8 I6]'
_cell_volume [646.2930]
_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
[
  In  In0  4  0.0955  0.0000  0.3151  1
  Hg  Hg1  4  0.0381  0.5000  0.6440  1
  Hg  Hg2  4  0.1762  0.5000  0.9351  1
  I  I3  4  0.2357  0.0000  0.6621  1
  I  I4  2  0.0000  0.0000  0.0000  1
]