data_TaNb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   2.78
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   117.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Al
_chemical_formula_sum   'Ta1 Nb2 Al1'
_cell_volume   70.37
_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  Ta3  1  0.85  0.0  0.0  1.0
  Nb  Nb1  1  0.98  0.34  0.32  1.0
  Nb  Nb2  1  0.98  0.66  0.32  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_TaNb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   117.29
_cell_angle_beta   99.53
_cell_angle_gamma   99.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Al
_chemical_formula_sum   'Ta1 Nb2 Al1'
_cell_volume   70.37
_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  0.85  0.0  1.0
  Nb  Nb1  1  0.32  0.98  0.66  1.0
  Nb  Nb2  1  0.32  0.98  0.34  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ta Nb Nb Al