data_[Pu2Ge2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.6109]
_cell_length_b [6.3832]
_cell_length_c [6.4162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PuGeSe4]
_chemical_formula_sum '[Pu2 Ge2 Se8]'
_cell_volume [352.6670]
_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  2  0.0000  0.0805  0.9592  1
  Ge  Ge1  2  0.0000  0.6765  0.5257  1
  Se  Se2  4  0.2159  0.8464  0.6979  1
  Se  Se3  2  0.0000  0.3120  0.5902  1
  Se  Se4  2  0.0000  0.6864  0.1571  1
]