data_Ba2NbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   147.65
_cell_angle_beta   132.36
_cell_angle_gamma   58.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbAu
_chemical_formula_sum   'Ba2 Nb1 Au1'
_cell_volume   137.08
_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
  Ba  Ba1  1  0.0  0.0  0.92  1.0
  Ba  Ba2  1  0.96  0.0  0.22  1.0
  Nb  Nb3  1  0.0  0.0  0.84  1.0
  Au  Au0  1  0.0  0.84  0.57  1.0

data_Ba2NbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   5.69
_cell_length_c   7.04
_cell_angle_alpha   113.82
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbAu
_chemical_formula_sum   'Ba2 Nb1 Au1'
_cell_volume   137.08
_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
  Ba  Ba0  1  0.0  0.22  0.26  1.0
  Ba  Ba1  1  0.0  0.92  0.92  1.0
  Nb  Nb2  1  0.0  0.84  0.84  1.0
  Au  Au3  1  0.16  0.73  0.73  1.0

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