data_[Tb2S8Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9746]
_cell_length_b [7.7610]
_cell_length_c [7.8485]
_cell_angle_alpha [117.2616]
_cell_angle_beta [106.6924]
_cell_angle_gamma [98.2887]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbS4Br]
_chemical_formula_sum '[Tb2 S8 Br2]'
_cell_volume [342.2457]
_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
[
  Tb  Tb0  2  0.1210  0.4056  0.7360  1
  S  S1  2  0.0889  0.1027  0.9784  1
  S  S2  2  0.1288  0.7656  0.0970  1
  S  S3  2  0.1393  0.0023  0.5883  1
  S  S4  2  0.4395  0.4948  0.1046  1
  Br  Br5  2  0.2437  0.5287  0.4777  1
]