data_[In12Hg8S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1290]
_cell_length_b [12.1029]
_cell_length_c [6.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In3Hg2S]
_chemical_formula_sum '[In12 Hg8 S4]'
_cell_volume [641.9469]
_cell_formula_units_Z [4]
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  8  0.2196  0.4282  0.9997  1
  In  In1  4  0.2500  0.2500  0.5000  1
  Hg  Hg2  4  0.0000  0.0833  0.2500  1
  Hg  Hg3  4  0.0000  0.2369  0.7500  1
  S  S4  4  0.0000  0.4221  0.2500  1
]