data_Zr2Ti2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35
_cell_length_b   7.35
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ti2Al
_chemical_formula_sum   'Zr4 Ti4 Al2'
_cell_volume   201.86
_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  Zr6  1  0.63  0.31  0.0  1.0
  Zr  Zr7  1  0.72  0.04  0.0  1.0
  Zr  Zr8  1  0.04  0.63  0.0  1.0
  Zr  Zr9  1  0.31  0.72  0.0  1.0
  Ti  Ti2  1  0.18  0.85  0.87  1.0
  Ti  Ti3  1  0.17  0.5  0.87  1.0
  Ti  Ti4  1  0.5  0.18  0.87  1.0
  Ti  Ti5  1  0.85  0.17  0.87  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.68  0.68  0.0  1.0

data_Zr2Ti2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   7.35
_cell_length_c   7.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ti2Al
_chemical_formula_sum   'Zr4 Ti4 Al2'
_cell_volume   201.86
_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  0.63  0.31  1.0
  Zr  Zr1  1  -0.0  0.31  0.72  1.0
  Zr  Zr2  1  -0.0  0.04  0.63  1.0
  Zr  Zr3  1  -0.0  0.72  0.04  1.0
  Ti  Ti4  1  0.87  0.17  0.5  1.0
  Ti  Ti5  1  0.87  0.18  0.85  1.0
  Ti  Ti6  1  0.87  0.5  0.18  1.0
  Ti  Ti7  1  0.87  0.85  0.17  1.0
  Al  Al8  1  -0.0  0.68  0.68  1.0
  Al  Al9  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Ti Ti Ti Ti Al Al
Zr Zr Zr Zr Ti Ti Ti Ti Al Al 0 6 o o - 0 9 o o o 1 7 o o - 1 9 o - o 2 5 o o - 2 9 - o o 3 4 o o - 3 9 o o o 4 8 o + + 7 8 + o + 