data_[K8Pu4Ge4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [Imma]
_cell_length_a [8.6837]
_cell_length_b [8.7321]
_cell_length_c [12.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [K2PuGeSe4]
_chemical_formula_sum '[K8 Pu4 Ge4 Se16]'
_cell_volume [927.2936]
_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
[
  K  K0  4  0.0000  0.0000  0.5000  1
  K  K1  4  0.2500  0.2500  0.2500  1
  Pu  Pu2  4  0.2500  0.2500  0.7500  1
  Ge  Ge3  4  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.0000  0.0338  0.7657  1
  Se  Se5  8  0.2192  0.2500  0.9794  1
]