data_[Tl8Hg4S8]
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 [Pnma]
_cell_length_a [8.3234]
_cell_length_b [6.5721]
_cell_length_c [11.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2HgS2]
_chemical_formula_sum '[Tl8 Hg4 S8]'
_cell_volume [645.7707]
_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  0.0113  0.7500  0.2967  1.0
  Tl  Tl1  4  0.1661  0.7500  0.9493  1.0
  Hg  Hg2  4  0.1523  0.7500  0.6015  1.0
  S  S3  4  0.0379  0.2500  0.2492  1.0
  S  S4  4  0.1896  0.2500  0.9352  1.0
]