data_TiNbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbAu2
_chemical_formula_sum   'Ti1 Nb1 Au2'
_cell_volume   69.46
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.88  0.0  0.0  1.0
  Au  Au0  1  0.44  0.08  0.45  1.0
  Au  Au1  1  0.44  0.92  0.45  1.0

data_TiNbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   110.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbAu2
_chemical_formula_sum   'Ti1 Nb1 Au2'
_cell_volume   69.46
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.88  0.0  1.0
  Au  Au2  1  0.45  0.44  0.92  1.0
  Au  Au3  1  0.45  0.44  0.08  1.0

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