data_[Tl4Cr12S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5135]
_cell_length_b [3.5108]
_cell_length_c [12.0902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCr3S5]
_chemical_formula_sum '[Tl4 Cr12 S20]'
_cell_volume [700.9944]
_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  0.2387  0.5000  0.8257  1.0
  Cr  Cr1  4  0.0165  0.0000  0.7726  1.0
  Cr  Cr2  4  0.1644  0.0000  0.3881  1.0
  Cr  Cr3  2  0.0000  0.5000  0.0000  1.0
  Cr  Cr4  2  0.0000  0.5000  0.5000  1.0
  S  S5  4  0.0759  0.5000  0.3925  1.0
  S  S6  4  0.0759  0.0000  0.1512  1.0
  S  S7  4  0.0800  0.0000  0.6519  1.0
  S  S8  4  0.0897  0.5000  0.9173  1.0
  S  S9  4  0.2443  0.5000  0.3822  1.0
]