data_[Nb64Pd32N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.0343]
_cell_length_b [12.0343]
_cell_length_c [12.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb4Pd2N]
_chemical_formula_sum '[Nb64 Pd32 N16]'
_cell_volume [1742.8503]
_cell_formula_units_Z [16]
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
[
  Nb  Nb0  48  0.0000  0.0000  0.3222  1
  Nb  Nb1  16  0.1250  0.1250  0.1250  1
  Pd  Pd2  32  0.0837  0.0837  0.9163  1
  N  N3  16  0.1250  0.1250  0.6250  1
]