data_Nb5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Au
_chemical_formula_sum   'Nb5 Au1'
_cell_volume   109.83
_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  0.86  0.49  0.43  1.0
  Nb  Nb2  1  0.31  0.93  0.43  1.0
  Nb  Nb3  1  0.38  0.0  0.43  1.0
  Nb  Nb4  1  0.55  0.47  0.0  1.0
  Nb  Nb5  1  0.0  0.95  0.0  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Nb5Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Au
_chemical_formula_sum   'Nb5 Au1'
_cell_volume   109.83
_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  0.95  1.0
  Nb  Nb1  1  0.0  0.55  0.47  1.0
  Nb  Nb2  1  0.43  0.31  0.93  1.0
  Nb  Nb3  1  0.43  0.38  0.0  1.0
  Nb  Nb4  1  0.43  0.86  0.49  1.0
  Au  Au5  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Au