data_[Pu2Fe4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.8628]
_cell_length_b [3.2766]
_cell_length_c [9.0938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pu(FeB)2]
_chemical_formula_sum '[Pu2 Fe4 B4]'
_cell_volume [114.7525]
_cell_formula_units_Z [2]
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  2  0.2949  0.2500  0.7499  1
  Fe  Fe1  2  0.1504  0.2500  0.0939  1
  Fe  Fe2  2  0.2519  0.7500  0.5068  1
  B  B3  2  0.2256  0.2500  0.3681  1
  B  B4  2  0.3668  0.7500  0.9867  1
]