data_[Pu4Tl8Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5384]
_cell_length_b [12.8845]
_cell_length_c [7.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuTl2Se3]
_chemical_formula_sum '[Pu4 Tl8 Se12]'
_cell_volume [736.4813]
_cell_formula_units_Z [4]
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  4  0.0000  0.3312  0.0000  1
  Tl  Tl1  4  0.0000  0.1546  0.5000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  Se  Se4  8  0.2403  0.3127  0.7847  1
  Se  Se5  4  0.1944  0.5000  0.2005  1
]