data_[Tb6Pd6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4279]
_cell_length_b [4.4279]
_cell_length_c [33.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TbPdI]
_chemical_formula_sum '[Tb6 Pd6 I6]'
_cell_volume [566.9423]
_cell_formula_units_Z [6]
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  0.0000  0.0000  0.0873  1
  Tb  Tb1  3  0.0000  0.0000  0.6698  1
  Pd  Pd2  3  0.0000  0.0000  0.3806  1
  Pd  Pd3  3  0.0000  0.0000  0.7837  1
  I  I4  3  0.0000  0.0000  0.4940  1
  I  I5  3  0.0000  0.0000  0.9439  1
]