data_[Pu12Br20Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.2022]
_cell_length_b [29.9777]
_cell_length_c [4.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pu3Br5Cl]
_chemical_formula_sum '[Pu12 Br20 Cl4]'
_cell_volume [1289.4764]
_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  0.1704  0.5000  1
  Pu  Pu1  4  0.0000  0.3405  0.0000  1
  Pu  Pu2  2  0.0000  0.0000  0.0000  1
  Pu  Pu3  2  0.0000  0.5000  0.5000  1
  Br  Br4  8  0.2067  0.1660  0.0000  1
  Br  Br5  4  0.0000  0.0694  0.5000  1
  Br  Br6  4  0.0000  0.2697  0.5000  1
  Br  Br7  4  0.2065  0.5000  0.0000  1
  Cl  Cl8  4  0.0000  0.4033  0.5000  1
]