data_[In4Hg2S6]
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 [P2_1/m]
_cell_length_a [9.0783]
_cell_length_b [3.8267]
_cell_length_c [11.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In2HgS3]
_chemical_formula_sum '[In4 Hg2 S6]'
_cell_volume [385.4909]
_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  2  0.0450  0.7500  0.1309  1.0
  In  In1  2  0.1323  0.2500  0.4525  1.0
  Hg  Hg2  2  0.4733  0.2500  0.1279  1.0
  S  S3  2  0.1384  0.7500  0.9356  1.0
  S  S4  2  0.1603  0.7500  0.6128  1.0
  S  S5  2  0.2282  0.7500  0.3283  1.0
]