data_ZrTiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27
_cell_length_b   8.27
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiAl
_chemical_formula_sum   'Zr3 Ti3 Al3'
_cell_volume   169.33
_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  Zr6  1  0.0  0.77  0.43  1.0
  Zr  Zr7  1  0.14  0.39  0.43  1.0
  Zr  Zr8  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.57  0.0  0.43  1.0
  Ti  Ti4  1  0.71  0.23  0.43  1.0
  Ti  Ti5  1  0.85  0.94  0.43  1.0
  Al  Al0  1  0.3  0.0  0.0  1.0
  Al  Al1  1  0.35  0.59  0.0  1.0
  Al  Al2  1  0.49  0.57  0.0  1.0

data_ZrTiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   8.27
_cell_length_c   8.27
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiAl
_chemical_formula_sum   'Zr3 Ti3 Al3'
_cell_volume   169.33
_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  0.0  0.0  1.0
  Zr  Zr1  1  0.43  0.0  0.77  1.0
  Zr  Zr2  1  0.43  0.14  0.39  1.0
  Ti  Ti3  1  0.43  0.57  0.0  1.0
  Ti  Ti4  1  0.43  0.71  0.23  1.0
  Ti  Ti5  1  0.43  0.85  0.94  1.0
  Al  Al6  1  0.0  0.3  0.0  1.0
  Al  Al7  1  0.0  0.35  0.59  1.0
  Al  Al8  1  0.0  0.49  0.57  1.0

Zr Zr Zr Ti Ti Ti Al Al Al