data_[Pu4Sc4Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.4804]
_cell_length_b [6.3965]
_cell_length_c [6.7495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PuScBi3]
_chemical_formula_sum '[Pu4 Sc4 Bi12]'
_cell_volume [581.9904]
_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  0.3154  0.5050  0.2500  1
  Sc  Sc1  4  0.1025  0.2500  0.0000  1
  Bi  Bi2  4  0.0764  0.6423  0.2500  1
  Bi  Bi3  4  0.2539  0.5012  0.7500  1
  Bi  Bi4  4  0.4967  0.2500  0.0000  1
]