data_[Tl12S6Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9597]
_cell_length_b [4.2273]
_cell_length_c [14.2894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6S3Cl]
_chemical_formula_sum '[Tl12 S6 Cl2]'
_cell_volume [628.8159]
_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  0.0805  0.2500  0.9161  1
  Tl  Tl1  2  0.0984  0.2500  0.4246  1
  Tl  Tl2  2  0.2347  0.7500  0.2692  1
  Tl  Tl3  2  0.2368  0.2500  0.7342  1
  Tl  Tl4  2  0.4186  0.2500  0.1081  1
  Tl  Tl5  2  0.4335  0.7500  0.5775  1
  S  S6  2  0.1459  0.2500  0.1283  1
  S  S7  2  0.1670  0.7500  0.5725  1
  S  S8  2  0.4961  0.2500  0.7221  1
  Cl  Cl9  2  0.3055  0.7500  0.9264  1
]