data_Zr(TiAl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   7.47
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(TiAl)2
_chemical_formula_sum   'Zr2 Ti4 Al4'
_cell_volume   193.66
_cell_formula_units_Z   2
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
  Zr  Zr8  1  0.0  0.0  0.0  1.0
  Zr  Zr9  1  0.84  0.74  0.0  1.0
  Ti  Ti4  1  0.54  0.54  0.0  1.0
  Ti  Ti5  1  0.13  0.93  0.0  1.0
  Ti  Ti6  1  0.7  0.2  0.0  1.0
  Ti  Ti7  1  0.97  0.27  0.0  1.0
  Al  Al0  1  0.17  0.65  0.28  1.0
  Al  Al1  1  0.51  0.82  0.28  1.0
  Al  Al2  1  0.33  0.08  0.28  1.0
  Al  Al3  1  0.35  0.39  0.28  1.0

data_Zr(TiAl)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   5.68
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(TiAl)2
_chemical_formula_sum   'Zr2 Ti4 Al4'
_cell_volume   193.66
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.84  0.74  1.0
  Ti  Ti2  1  0.0  0.54  0.54  1.0
  Ti  Ti3  1  0.0  0.13  0.93  1.0
  Ti  Ti4  1  0.0  0.7  0.2  1.0
  Ti  Ti5  1  0.0  0.97  0.27  1.0
  Al  Al6  1  0.28  0.17  0.65  1.0
  Al  Al7  1  0.28  0.33  0.08  1.0
  Al  Al8  1  0.28  0.35  0.39  1.0
  Al  Al9  1  0.28  0.51  0.82  1.0

Zr Zr Ti Ti Ti Ti Al Al Al Al