data_[Pu4Sc8As12]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9244]
_cell_length_b [5.6293]
_cell_length_c [11.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PuSc2As3]
_chemical_formula_sum '[Pu4 Sc8 As12]'
_cell_volume [529.9452]
_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  0.1282  0.7500  0.0807  1
  Sc  Sc1  4  0.1221  0.7500  0.4158  1
  Sc  Sc2  4  0.1253  0.7500  0.7527  1
  As  As3  4  0.1176  0.2500  0.4131  1
  As  As4  4  0.1241  0.2500  0.7509  1
  As  As5  4  0.1324  0.2500  0.0866  1
]