data_[Tb6Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.4762]
_cell_length_b [6.4762]
_cell_length_c [21.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tb6Br5]
_chemical_formula_sum '[Tb6 Br5]'
_cell_volume [796.4397]
_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  0.0000  0.3487  0.5785  1
  Tb  Tb1  2  0.3333  0.6667  0.4471  1
  Tb  Tb2  1  0.0000  0.0000  0.4509  1
  Br  Br3  3  0.0000  0.3295  0.3576  1
  Br  Br4  2  0.3333  0.6667  0.6735  1
]