data_[Cs8Hg12S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.4615]
_cell_length_b [11.9342]
_cell_length_c [14.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs2Hg3S4]
_chemical_formula_sum '[Cs8 Hg12 S16]'
_cell_volume [1131.6162]
_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
[
  Cs  Cs0  8  0.2422  0.1217  0.5000  1.0
  Hg  Hg1  8  0.0000  0.1568  0.2500  1.0
  Hg  Hg2  4  0.0000  0.5000  0.2500  1.0
  S  S3  16  0.2234  0.3682  0.3556  1.0
]