data_[Tb3S1Br7]
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 [P3m1]
_cell_length_a [8.2904]
_cell_length_b [8.2904]
_cell_length_c [6.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tb3SBr7]
_chemical_formula_sum '[Tb3 S1 Br7]'
_cell_volume [416.5844]
_cell_formula_units_Z [1]
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  3  0.1594  0.3188  0.7736  1.0
  S  S1  1  0.0000  0.0000  0.5822  1.0
  Br  Br2  3  0.0135  0.5068  0.5584  1.0
  Br  Br3  3  0.3242  0.1621  0.0086  1.0
  Br  Br4  1  0.3333  0.6667  0.0112  1.0
]