data_[Tl4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.2243]
_cell_length_b [12.0390]
_cell_length_c [5.8468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TlBS3]
_chemical_formula_sum '[Tl4 B4 S12]'
_cell_volume [462.2259]
_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  0.2793  0.1586  0.5157  1.0
  B  B1  4  0.2524  0.4800  0.9268  1.0
  S  S2  4  0.0924  0.4490  0.5794  1.0
  S  S3  4  0.3641  0.3472  0.1174  1.0
  S  S4  4  0.4909  0.4320  0.4593  1.0
]