data_[Pu16As8Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6114]
_cell_length_b [11.6072]
_cell_length_c [8.2274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pu8As4Se3]
_chemical_formula_sum '[Pu16 As8 Se6]'
_cell_volume [789.2194]
_cell_formula_units_Z [2]
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  0.0000  0.2506  0.5000  1
  Pu  Pu1  4  0.0000  0.2551  0.0000  1
  Pu  Pu2  4  0.2435  0.5000  0.9954  1
  Pu  Pu3  4  0.2482  0.0000  0.4944  1
  As  As4  4  0.2500  0.2500  0.5000  1
  As  As5  2  0.0000  0.0000  0.0000  1
  As  As6  2  0.0000  0.5000  0.5000  1
  Se  Se7  4  0.2500  0.2500  0.0000  1
  Se  Se8  2  0.0000  0.0000  0.5000  1
]