data_[Pu4Zn12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.9012]
_cell_length_b [9.5191]
_cell_length_c [13.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Pu(ZnBr3)3]
_chemical_formula_sum '[Pu4 Zn12 Br36]'
_cell_volume [1882.8055]
_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  0.2503  0.2702  0.5038  1
  Zn  Zn1  4  0.1066  0.0757  0.6710  1
  Zn  Zn2  4  0.3947  0.3792  0.3355  1
  Zn  Zn3  4  0.4814  0.0788  0.2152  1
  Br  Br4  4  0.0519  0.1338  0.0366  1
  Br  Br5  4  0.1193  0.4991  0.9235  1
  Br  Br6  4  0.1547  0.0092  0.3767  1
  Br  Br7  4  0.2355  0.1824  0.6958  1
  Br  Br8  4  0.2653  0.4206  0.3308  1
  Br  Br9  4  0.3657  0.1517  0.2326  1
  Br  Br10  4  0.3974  0.4389  0.7102  1
  Br  Br11  4  0.4068  0.1195  0.5644  1
  Br  Br12  4  0.4880  0.2448  0.0818  1
]