data_[Tb3I7Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.6296]
_cell_length_b [8.6296]
_cell_length_c [7.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tb3I7Br]
_chemical_formula_sum '[Tb3 I7 Br1]'
_cell_volume [493.4303]
_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  0.1653  0.3306  0.2203  1
  I  I1  3  0.0033  0.5016  0.4521  1
  I  I2  3  0.3306  0.1653  0.9871  1
  I  I3  1  0.3333  0.6667  0.9781  1
  Br  Br4  1  0.0000  0.0000  0.4281  1
]