data_Ta2NbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.1
_cell_angle_alpha   99.72
_cell_angle_beta   99.72
_cell_angle_gamma   33.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbAu
_chemical_formula_sum   'Ta2 Nb1 Au1'
_cell_volume   72.88
_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
  Ta  Ta2  1  0.23  0.0  0.29  1.0
  Ta  Ta3  1  0.69  0.0  0.73  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.46  0.0  0.51  1.0

data_Ta2NbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.1
_cell_length_c   5.13
_cell_angle_alpha   99.72
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NbAu
_chemical_formula_sum   'Ta2 Nb1 Au1'
_cell_volume   72.88
_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
  Ta  Ta0  1  0.0  0.29  0.23  1.0
  Ta  Ta1  1  0.0  0.73  0.69  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.51  0.46  1.0

Ta Ta Nb Au
Ta Ta Nb Au 0 2 o o o 0 3 o o o 1 3 o o o 1 2 + o + 