data_[Tb21Ge3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8792]
_cell_length_b [14.8792]
_cell_length_c [9.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7GeBr12]
_chemical_formula_sum '[Tb21 Ge3 Br36]'
_cell_volume [1896.3714]
_cell_formula_units_Z [3]
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  18  0.0473  0.1689  0.8431  1.0
  Tb  Tb1  3  0.0000  0.0000  0.5000  1.0
  Ge  Ge2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0238  0.5870  0.6650  1.0
  Br  Br4  18  0.0499  0.1804  0.3399  1.0
]