data_[Ba2Pu2Cu2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pu  1.2800  1.7500  0.9675
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1798]
_cell_length_b [5.8675]
_cell_length_c [9.0606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaPuCuSe4]
_chemical_formula_sum '[Ba2 Pu2 Cu2 Se8]'
_cell_volume [364.7215]
_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
[
  Ba  Ba0  2  0.2571  0.2500  0.0630  1
  Pu  Pu1  2  0.2691  0.2500  0.5584  1
  Cu  Cu2  2  0.2538  0.7500  0.3176  1
  Se  Se3  4  0.0174  0.5108  0.7175  1
  Se  Se4  2  0.4207  0.7500  0.5869  1
  Se  Se5  2  0.4453  0.7500  0.1438  1
]