data_ZrTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68
_cell_length_b   9.68
_cell_length_c   9.68
_cell_angle_alpha   31.96
_cell_angle_beta   31.96
_cell_angle_gamma   31.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Al
_chemical_formula_sum   'Zr3 Ti6 Al3'
_cell_volume   225.89
_cell_formula_units_Z   3
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  Zr9  1  0.0  0.0  0.83  1.0
  Zr  Zr10  1  0.0  0.0  0.71  1.0
  Zr  Zr11  1  0.0  0.0  0.77  1.0
  Ti  Ti3  1  0.68  0.76  0.88  1.0
  Ti  Ti4  1  0.0  0.48  0.88  1.0
  Ti  Ti5  1  0.32  0.76  0.88  1.0
  Ti  Ti6  1  0.32  0.24  0.66  1.0
  Ti  Ti7  1  0.68  0.24  0.66  1.0
  Ti  Ti8  1  0.0  0.52  0.66  1.0
  Al  Al0  1  0.0  0.0  0.95  1.0
  Al  Al1  1  0.0  0.0  0.59  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0

data_ZrTi2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   9.68
_cell_angle_alpha   74.02
_cell_angle_beta   74.02
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Al
_chemical_formula_sum   'Zr3 Ti6 Al3'
_cell_volume   225.89
_cell_formula_units_Z   3
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  0.17  0.83  1.0
  Zr  Zr1  1  0.0  0.23  0.77  1.0
  Zr  Zr2  1  0.0  0.29  0.71  1.0
  Ti  Ti3  1  0.24  0.12  0.96  1.0
  Ti  Ti4  1  0.24  0.12  0.33  1.0
  Ti  Ti5  1  0.48  0.34  0.18  1.0
  Ti  Ti6  1  0.52  0.12  0.36  1.0
  Ti  Ti7  1  0.76  0.34  0.58  1.0
  Ti  Ti8  1  0.76  0.34  0.21  1.0
  Al  Al9  1  0.0  0.0  0.0  1.0
  Al  Al10  1  0.0  0.05  0.95  1.0
  Al  Al11  1  0.0  0.41  0.59  1.0

Zr Zr Zr Ti Ti Ti Ti Ti Ti Al Al Al