data_[Tl8S12]
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 [Cc]
_cell_length_a [11.2025]
_cell_length_b [6.1955]
_cell_length_c [10.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tl2S3]
_chemical_formula_sum '[Tl8 S12]'
_cell_volume [589.1200]
_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  0.1726  0.4243  0.8044  1.0
  Tl  Tl1  4  0.2438  0.0419  0.5579  1.0
  S  S2  4  0.4063  0.4143  0.2531  1.0
  S  S3  4  0.4420  0.0651  0.9323  1.0
  S  S4  4  0.4601  0.2689  0.4635  1.0
]