data_[In4Hg34I4]
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 [12.5851]
_cell_length_b [11.2419]
_cell_length_c [10.0001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2Hg17I2]
_chemical_formula_sum '[In4 Hg34 I4]'
_cell_volume [1364.6647]
_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  0.2500  0.2500  0.5000  1
  Hg  Hg1  8  0.0776  0.2498  0.6705  1
  Hg  Hg2  8  0.1193  0.1421  0.2162  1
  Hg  Hg3  4  0.0000  0.3525  0.0000  1
  Hg  Hg4  4  0.1221  0.0000  0.8927  1
  Hg  Hg5  4  0.1368  0.5000  0.8132  1
  Hg  Hg6  4  0.2500  0.2500  0.0000  1
  Hg  Hg7  2  0.0000  0.0000  0.5000  1
  I  I8  4  0.1776  0.5000  0.3271  1
]