data_[Pu2Fe2Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2901]
_cell_length_b [3.9598]
_cell_length_c [7.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuFeSi2]
_chemical_formula_sum '[Pu2 Fe2 Si4]'
_cell_volume [129.7467]
_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  0.4043  0.2500  0.3027  1
  Fe  Fe1  2  0.1079  0.2500  0.8918  1
  Si  Si2  2  0.0465  0.2500  0.5965  1
  Si  Si3  2  0.3319  0.7500  0.0047  1
]