data_[Tb4Br9]
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 [P6mm]
_cell_length_a [8.9950]
_cell_length_b [8.9950]
_cell_length_c [18.2596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tb4Br9]
_chemical_formula_sum '[Tb4 Br9]'
_cell_volume [1279.4608]
_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  0.5000  0.4778  1
  Tb  Tb1  1  0.0000  0.0000  0.5335  1
  Br  Br2  6  0.2022  0.4045  0.5628  1
  Br  Br3  2  0.3333  0.6667  0.3843  1
  Br  Br4  1  0.0000  0.0000  0.3876  1
]