data_[Tl4Si2S6]
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 [P-1]
_cell_length_a [6.9037]
_cell_length_b [6.9726]
_cell_length_c [8.5619]
_cell_angle_alpha [88.8002]
_cell_angle_beta [67.6059]
_cell_angle_gamma [67.6120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2SiS3]
_chemical_formula_sum '[Tl4 Si2 S6]'
_cell_volume [348.6029]
_cell_formula_units_Z [2]
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  2  0.1386  0.0409  0.6684  1.0
  Tl  Tl1  2  0.2763  0.3158  0.1033  1.0
  Si  Si2  2  0.4331  0.4505  0.6744  1.0
  S  S3  2  0.2521  0.5272  0.5049  1.0
  S  S4  2  0.2602  0.6797  0.8913  1.0
  S  S5  2  0.4934  0.8598  0.2736  1.0
]