data_[Pu1Tl1Ge2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2933]
_cell_length_b [7.6827]
_cell_length_c [9.4848]
_cell_angle_alpha [86.4910]
_cell_angle_beta [87.1985]
_cell_angle_gamma [87.5661]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PuTl(GeI4)2]
_chemical_formula_sum '[Pu1 Tl1 Ge2 I8]'
_cell_volume [529.4093]
_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
[
  Pu  Pu0  1  0.0000  0.0000  0.0000  1
  Tl  Tl1  1  0.0000  0.0000  0.5000  1
  Ge  Ge2  2  0.4671  0.4738  0.7435  1
  I  I3  2  0.2472  0.3283  0.9805  1
  I  I4  2  0.2539  0.8276  0.7729  1
  I  I5  2  0.2591  0.8371  0.2259  1
  I  I6  2  0.2754  0.3622  0.5269  1
]