data_[Pu1Be4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9439]
_cell_length_b [5.7435]
_cell_length_c [6.2537]
_cell_angle_alpha [98.1219]
_cell_angle_beta [110.4883]
_cell_angle_gamma [112.9284]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pu(BeB3)4]
_chemical_formula_sum '[Pu1 Be4 B12]'
_cell_volume [145.0497]
_cell_formula_units_Z [1]
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  1  0.7333  0.8004  0.8836  1
  Be  Be1  1  0.2631  0.3544  0.0905  1
  Be  Be2  1  0.4373  0.0674  0.1571  1
  Be  Be3  1  0.4569  0.1312  0.6047  1
  Be  Be4  1  0.5631  0.7836  0.3569  1
  B  B5  1  0.0108  0.8483  0.5958  1
  B  B6  1  0.0825  0.6211  0.7111  1
  B  B7  1  0.1218  0.3648  0.5393  1
  B  B8  1  0.1769  0.1644  0.3115  1
  B  B9  1  0.2093  0.6918  0.4850  1
  B  B10  1  0.2173  0.1750  0.7894  1
  B  B11  1  0.2397  0.6701  0.0141  1
  B  B12  1  0.6280  0.2898  0.9816  1
  B  B13  1  0.8969  0.2763  0.2255  1
  B  B14  1  0.9768  0.3285  0.7661  1
  B  B15  1  0.9873  0.8450  0.3252  1
  B  B16  1  0.9990  0.5881  0.1626  1
]