data_[Tl4Hg8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9704]
_cell_length_b [7.5015]
_cell_length_c [7.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TlHg2S3]
_chemical_formula_sum '[Tl4 Hg8 S12]'
_cell_volume [695.9756]
_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
[
  Tl  Tl0  4  0.0000  0.1854  0.9374  1.0
  Hg  Hg1  8  0.1685  0.3285  0.4477  1.0
  S  S2  8  0.1754  0.3480  0.0798  1.0
  S  S3  4  0.0000  0.1668  0.5496  1.0
]