data_[Tb21Fe3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7237]
_cell_length_b [15.7237]
_cell_length_c [10.9446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7FeI12]
_chemical_formula_sum '[Tb21 Fe3 I36]'
_cell_volume [2343.3669]
_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  0.0424  0.8879  0.8659  1
  Tb  Tb1  3  0.0000  0.0000  0.5000  1
  Fe  Fe2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0207  0.4336  0.6594  1
  I  I4  18  0.0495  0.8736  0.3362  1
]