data_[Tb21Al3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7936]
_cell_length_b [15.7936]
_cell_length_c [10.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7AlI12]
_chemical_formula_sum '[Tb21 Al3 I36]'
_cell_volume [2295.6445]
_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  0.0471  0.8817  0.8496  1.0
  Tb  Tb1  3  0.0000  0.0000  0.5000  1.0
  Al  Al2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0209  0.4340  0.6643  1.0
  I  I4  18  0.0511  0.8692  0.3384  1.0
]