data_[Nd4U8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4395]
_cell_length_b [7.4395]
_cell_length_c [13.6594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [NdU2Se5]
_chemical_formula_sum '[Nd4 U8 Se20]'
_cell_volume [756.0056]
_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  0.0000  0.2500  1
  U  U1  8  0.1163  0.3837  0.0000  1
  Se  Se2  16  0.1705  0.3295  0.6446  1
  Se  Se3  4  0.0000  0.0000  0.0000  1
]