data_[Tl16Si4S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.9769]
_cell_length_b [11.7632]
_cell_length_c [7.8076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl4SiS4]
_chemical_formula_sum '[Tl16 Si4 S16]'
_cell_volume [1086.8356]
_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  0.1264  0.1366  0.9219  1.0
  Tl  Tl1  4  0.1940  0.2292  0.4630  1.0
  Tl  Tl2  4  0.2965  0.4882  0.9230  1.0
  Tl  Tl3  4  0.4748  0.1063  0.4928  1.0
  Si  Si4  4  0.4099  0.2076  0.9721  1.0
  S  S5  4  0.0710  0.3595  0.6567  1.0
  S  S6  4  0.3077  0.0736  0.7956  1.0
  S  S7  4  0.3310  0.2756  0.1436  1.0
  S  S8  4  0.4329  0.3381  0.8002  1.0
]