data_[Pu4B12C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0782]
_cell_length_b [4.0517]
_cell_length_c [10.1947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PuB3C]
_chemical_formula_sum '[Pu4 B12 C4]'
_cell_volume [217.9439]
_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  0.2594  0.2486  0.5804  1
  B  B1  4  0.0518  0.0375  0.2196  1
  B  B2  4  0.2356  0.7377  0.2376  1
  B  B3  4  0.3776  0.0500  0.3925  1
  C  C4  4  0.1678  0.1029  0.7813  1
]