data_[Nb3Cu18Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8995]
_cell_length_b [11.8995]
_cell_length_c [6.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb(CuPd2)6]
_chemical_formula_sum '[Nb3 Cu18 Pd36]'
_cell_volume [830.2413]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Cu  Cu1  18  0.0349  0.7541  0.3275  1
  Pd  Pd2  18  0.0136  0.8733  0.6667  1
  Pd  Pd3  18  0.0671  0.5056  0.6706  1
]