data_[Pu4Ag8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.4271]
_cell_length_b [4.2589]
_cell_length_c [7.2030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PuAg2Se3]
_chemical_formula_sum '[Pu4 Ag8 Se12]'
_cell_volume [626.2975]
_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  0.1625  0.5000  0.9419  1
  Ag  Ag1  4  0.0286  0.0000  0.8206  1
  Ag  Ag2  4  0.1552  0.5000  0.4042  1
  Se  Se3  4  0.0698  0.5000  0.6532  1
  Se  Se4  4  0.1034  0.0000  0.1500  1
  Se  Se5  4  0.2344  0.0000  0.7729  1
]