data_[Nb2Pd4Au2]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.9906]
_cell_length_b [5.6421]
_cell_length_c [5.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbPd2Au]
_chemical_formula_sum '[Nb2 Pd4 Au2]'
_cell_volume [131.2726]
_cell_formula_units_Z [2]
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  1  0.0000  0.5886  0.5000  1.0
  Nb  Nb1  1  0.5000  0.0672  0.0000  1.0
  Pd  Pd2  1  0.0000  0.8286  0.0000  1.0
  Pd  Pd3  1  0.5000  0.3312  0.5000  1.0
  Pd  Pd4  1  0.5000  0.5780  0.0000  1.0
  Pd  Pd5  1  0.5000  0.8266  0.5000  1.0
  Au  Au6  1  0.0000  0.0819  0.5000  1.0
  Au  Au7  1  0.0000  0.3341  0.0000  1.0
]