data_[Ca2Dy4Pu2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Dy  1.2200  1.7500  1.1310
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.8170]
_cell_length_b [5.8170]
_cell_length_c [11.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CaDy2PuSe4]
_chemical_formula_sum '[Ca2 Dy4 Pu2 Se8]'
_cell_volume [394.9457]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1
  Dy  Dy1  2  0.0000  0.0000  0.0000  1
  Dy  Dy2  2  0.0000  0.5000  0.7500  1
  Pu  Pu3  2  0.0000  0.5000  0.2500  1
  Se  Se4  4  0.0000  0.0000  0.2492  1
  Se  Se5  4  0.0000  0.5000  0.5023  1
]