data_[Tb2Pu2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pu  1.2800  1.7500  0.9675
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.6205]
_cell_length_b [4.2011]
_cell_length_c [19.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbPuI4]
_chemical_formula_sum '[Tb2 Pu2 I8]'
_cell_volume [1183.3082]
_cell_formula_units_Z [2]
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  2  0.1469  0.7500  0.4981  1
  Pu  Pu1  2  0.3689  0.2500  0.5008  1
  I  I2  2  0.0411  0.2500  0.5886  1
  I  I3  2  0.2053  0.2500  0.3893  1
  I  I4  2  0.2913  0.7500  0.6106  1
  I  I5  2  0.4586  0.7500  0.3987  1
]