data_[Tb1I1Br2]
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 [Pmm2]
_cell_length_a [4.2595]
_cell_length_b [5.6225]
_cell_length_c [19.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [TbIBr2]
_chemical_formula_sum '[Tb1 I1 Br2]'
_cell_volume [456.4594]
_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  1  0.5000  0.0000  0.4969  1
  I  I1  1  0.0000  0.0000  0.6119  1
  Br  Br2  1  0.0000  0.0000  0.3989  1
  Br  Br3  1  0.5000  0.5000  0.4923  1
]