data_[In16Hg6I16]
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 [25.9358]
_cell_length_b [6.8748]
_cell_length_c [10.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In8Hg3I8]
_chemical_formula_sum '[In16 Hg6 I16]'
_cell_volume [1738.4958]
_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  0.0515  0.5000  0.2509  1
  In  In1  4  0.0829  0.0000  0.9539  1
  In  In2  4  0.1864  0.0000  0.5042  1
  In  In3  4  0.1948  0.5000  0.8470  1
  Hg  Hg4  4  0.1916  0.0000  0.2027  1
  Hg  Hg5  2  0.0000  0.5000  0.5000  1
  I  I6  4  0.0463  0.0000  0.2452  1
  I  I7  4  0.0866  0.5000  0.9655  1
  I  I8  4  0.1804  0.5000  0.4702  1
  I  I9  4  0.2093  0.0000  0.8411  1
]