data_Zr4TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.83
_cell_length_b   3.18
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4TiAl
_chemical_formula_sum   'Zr8 Ti2 Al2'
_cell_volume   256.84
_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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.91  0.0  0.0  1.0
  Zr  Zr6  1  0.46  0.59  0.11  1.0
  Zr  Zr7  1  0.37  0.59  0.12  1.0
  Zr  Zr8  1  0.27  0.59  0.71  1.0
  Zr  Zr9  1  0.64  0.59  0.71  1.0
  Zr  Zr10  1  0.55  0.59  0.52  1.0
  Zr  Zr11  1  0.19  0.59  0.52  1.0
  Ti  Ti2  1  0.46  0.0  0.43  1.0
  Ti  Ti3  1  0.37  0.0  0.8  1.0
  Al  Al0  1  0.46  0.0  0.54  1.0
  Al  Al1  1  0.37  0.0  0.69  1.0

data_Zr4TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   8.23
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4TiAl
_chemical_formula_sum   'Zr8 Ti2 Al2'
_cell_volume   256.84
_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  0.91  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.59  0.11  0.46  1.0
  Zr  Zr3  1  0.59  0.12  0.37  1.0
  Zr  Zr4  1  0.59  0.52  0.19  1.0
  Zr  Zr5  1  0.59  0.52  0.55  1.0
  Zr  Zr6  1  0.59  0.71  0.27  1.0
  Zr  Zr7  1  0.59  0.71  0.64  1.0
  Ti  Ti8  1  0.0  0.43  0.46  1.0
  Ti  Ti9  1  0.0  0.8  0.37  1.0
  Al  Al10  1  0.0  0.54  0.46  1.0
  Al  Al11  1  0.0  0.69  0.37  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Ti Ti Al Al
Zr Zr Zr Zr Zr Zr Zr Zr Ti Ti Al Al 0 1 - o o 2 3 o o o 4 7 o o o 4 11 o + o 4 9 o + o 5 6 o o o 6 8 o + o 6 10 o + o 8 10 o o o 9 11 o o o 