data_[Tl12S4Cl4]
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 [C2/m]
_cell_length_a [13.5467]
_cell_length_b [7.3346]
_cell_length_c [8.0447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3SCl]
_chemical_formula_sum '[Tl12 S4 Cl4]'
_cell_volume [723.7100]
_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  8  0.1678  0.2529  0.7198  1.0
  Tl  Tl1  4  0.0687  0.0000  0.2709  1.0
  S  S2  4  0.1683  0.0000  0.0259  1.0
  Cl  Cl3  4  0.1729  0.5000  0.3475  1.0
]