data_[Nb4Pd16]
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
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.0400]
_cell_length_b [5.5459]
_cell_length_c [14.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NbPd4]
_chemical_formula_sum '[Nb4 Pd16]'
_cell_volume [319.0060]
_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
[
  Nb  Nb0  4  0.0000  0.2500  0.1083  1
  Pd  Pd1  8  0.0000  0.0011  0.6890  1
  Pd  Pd2  4  0.0000  0.0000  0.5000  1
  Pd  Pd3  4  0.0000  0.2500  0.9065  1
]