data_Nb2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   157.9
_cell_angle_beta   148.58
_cell_angle_gamma   38.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Au3
_chemical_formula_sum   'Nb2 Au3'
_cell_volume   88.69
_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  Nb3  1  0.0  0.0  0.67  1.0
  Nb  Nb4  1  0.0  0.0  0.82  1.0
  Au  Au0  1  0.0  0.0  0.61  1.0
  Au  Au1  1  0.0  0.0  0.88  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

data_Nb2Au3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.16
_cell_length_c   7.68
_cell_angle_alpha   105.71
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Au3
_chemical_formula_sum   'Nb2 Au3'
_cell_volume   88.69
_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  0.18  0.18  0.18  1.0
  Nb  Nb1  1  0.33  0.33  0.33  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.12  0.12  0.12  1.0
  Au  Au4  1  0.39  0.39  0.39  1.0

Nb Nb Au Au Au