data_Nb5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   7.31
_cell_angle_alpha   101.55
_cell_angle_beta   101.55
_cell_angle_gamma   26.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Au
_chemical_formula_sum   'Nb5 Au1'
_cell_volume   108.63
_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  0.01  0.0  0.09  1.0
  Nb  Nb2  1  0.95  0.0  0.22  1.0
  Nb  Nb3  1  0.78  0.0  0.46  1.0
  Nb  Nb4  1  0.68  0.0  0.71  1.0
  Nb  Nb5  1  0.76  0.0  0.86  1.0
  Au  Au0  1  0.71  0.0  0.08  1.0

data_Nb5Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   5.79
_cell_length_c   7.31
_cell_angle_alpha   101.55
_cell_angle_beta   90.0
_cell_angle_gamma   103.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Au
_chemical_formula_sum   'Nb5 Au1'
_cell_volume   108.63
_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  0.05  0.78  1.0
  Nb  Nb1  1  0.0  0.22  0.54  1.0
  Nb  Nb2  1  0.0  0.24  0.14  1.0
  Nb  Nb3  1  0.0  0.32  0.29  1.0
  Nb  Nb4  1  0.0  0.99  0.91  1.0
  Au  Au5  1  0.0  0.29  0.92  1.0

Nb Nb Nb Nb Nb Au
Nb Nb Nb Nb Nb Au 0 1 - o o 0 5 - o o 1 2 o o o 1 5 o o o 2 3 o o o 3 4 o o o 4 5 o o + 