data_[Tl2S3]
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 [Pm]
_cell_length_a [17.3526]
_cell_length_b [6.9616]
_cell_length_c [17.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2S3]
_chemical_formula_sum '[Tl2 S3]'
_cell_volume [1815.3862]
_cell_formula_units_Z [1]
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  1  0.1046  0.0000  0.6532  1
  Tl  Tl1  1  0.8923  0.5000  0.3823  1
  S  S2  2  0.0268  0.2354  0.4901  1
  S  S3  1  0.9495  0.0000  0.4843  1
]