data_[Nd8Pu4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [Cmc2_1]
_cell_length_a [4.0954]
_cell_length_b [17.8309]
_cell_length_c [12.1287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2PuCuSe5]
_chemical_formula_sum '[Nd8 Pu4 Cu4 Se20]'
_cell_volume [885.6873]
_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
[
  Nd  Nd0  4  0.0000  0.1083  0.6861  1
  Nd  Nd1  4  0.0000  0.1209  0.3098  1
  Pu  Pu2  4  0.0000  0.1979  0.0104  1
  Cu  Cu3  4  0.0000  0.4364  0.4544  1
  Se  Se4  4  0.0000  0.0446  0.0606  1
  Se  Se5  4  0.0000  0.2902  0.6761  1
  Se  Se6  4  0.0000  0.3148  0.3455  1
  Se  Se7  4  0.0000  0.3609  0.0019  1
  Se  Se8  4  0.0000  0.4992  0.7790  1
]