data_[Tb12Tl4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.7646]
_cell_length_b [13.4863]
_cell_length_c [6.6773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb3TlS6]
_chemical_formula_sum '[Tb12 Tl4 S24]'
_cell_volume [969.3790]
_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
[
  Tb  Tb0  8  0.1869  0.0979  0.9832  1.0
  Tb  Tb1  4  0.0000  0.4058  0.8928  1.0
  Tl  Tl2  4  0.0000  0.2017  0.5009  1.0
  S  S3  8  0.1625  0.4686  0.1859  1.0
  S  S4  8  0.1749  0.2731  0.7201  1.0
  S  S5  4  0.0000  0.0298  0.6849  1.0
  S  S6  4  0.0000  0.2213  0.1284  1.0
]