data_[Cs2Pu1Tl1Br5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pu  1.2800  1.7500  0.9675
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7542]
_cell_length_b [5.7542]
_cell_length_c [12.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2PuTlBr5]
_chemical_formula_sum '[Cs2 Pu1 Tl1 Br5]'
_cell_volume [413.2707]
_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
[
  Cs  Cs0  2  0.5000  0.5000  0.2801  1
  Pu  Pu1  1  0.0000  0.0000  0.5000  1
  Tl  Tl2  1  0.0000  0.0000  0.0000  1
  Br  Br3  2  0.0000  0.0000  0.2611  1
  Br  Br4  2  0.0000  0.5000  0.5000  1
  Br  Br5  1  0.5000  0.5000  0.0000  1
]