data_[Nd4Gd4Th16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Gd  1.2000  1.8000  1.0750
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.4259]
_cell_length_b [9.4259]
_cell_length_c [9.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdGdTh4]
_chemical_formula_sum '[Nd4 Gd4 Th16]'
_cell_volume [837.4662]
_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  0.2500  0.2500  0.7500  1
  Gd  Gd1  4  0.0000  0.0000  0.0000  1
  Th  Th2  16  0.1253  0.3747  0.1253  1
]