data_[Pu8Al8As16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.7329]
_cell_length_b [8.9757]
_cell_length_c [12.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [PuAlAs2]
_chemical_formula_sum '[Pu8 Al8 As16]'
_cell_volume [645.7106]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.1181  1
  Al  Al1  8  0.2500  0.2500  0.2500  1
  As  As2  8  0.0000  0.0000  0.3425  1
  As  As3  8  0.2500  0.2500  0.0000  1
]