data_[Tl6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7591]
_cell_length_b [3.9061]
_cell_length_c [9.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3S]
_chemical_formula_sum '[Tl6 S2]'
_cell_volume [245.7663]
_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  0.1369  0.2500  0.8705  1.0
  Tl  Tl1  2  0.2708  0.7500  0.5574  1.0
  Tl  Tl2  2  0.3736  0.7500  0.1755  1.0
  S  S3  2  0.1254  0.2500  0.3199  1.0
]