data_[Tl4As4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0062]
_cell_length_b [6.7786]
_cell_length_c [7.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlAsS4]
_chemical_formula_sum '[Tl4 As4 S16]'
_cell_volume [736.1771]
_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  0.2077  0.0000  0.1345  1.0
  As  As1  4  0.0683  0.5000  0.1988  1.0
  S  S2  8  0.0701  0.1879  0.5235  1.0
  S  S3  4  0.0000  0.2502  0.0000  1.0
  S  S4  4  0.2254  0.5000  0.2011  1.0
]