data_Nb3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   140.72
_cell_angle_beta   129.0
_cell_angle_gamma   66.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Au
_chemical_formula_sum   'Nb3 Au1'
_cell_volume   71.74
_cell_formula_units_Z   1
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  Nb1  1  0.0  0.28  0.31  1.0
  Nb  Nb2  1  0.78  0.0  0.12  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.43  1.0

data_Nb3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.55
_cell_length_c   5.29
_cell_angle_alpha   115.5
_cell_angle_beta   109.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Au
_chemical_formula_sum   'Nb3 Au1'
_cell_volume   71.74
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.12  0.34  1.0
  Nb  Nb2  1  0.72  0.03  0.03  1.0
  Au  Au3  1  0.0  0.43  0.43  1.0

Nb Nb Nb Au
Nb Nb Nb Au 0 2 o o o 0 1 - o o 1 3 + o o 