data_[Tl4Si4Hg8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [9.8051]
_cell_length_b [10.0468]
_cell_length_c [8.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [TlSi(HgS2)2]
_chemical_formula_sum '[Tl4 Si4 Hg8 S16]'
_cell_volume [817.2982]
_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  0.0000  0.9919  1.0
  Si  Si1  4  0.0000  0.0000  0.4956  1.0
  Hg  Hg2  8  0.2500  0.2500  0.2807  1.0
  S  S3  8  0.0000  0.1813  0.6286  1.0
  S  S4  8  0.1832  0.0000  0.3471  1.0
]