data_Zr2(TiAl)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2(TiAl)3
_chemical_formula_sum   'Zr2 Ti3 Al3'
_cell_volume   149.18
_cell_formula_units_Z   1
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  0.5  0.0  1.0
  Zr  Zr7  1  0.9  0.25  0.0  1.0
  Ti  Ti3  1  1.0  0.0  0.0  1.0
  Ti  Ti4  1  0.0  0.19  0.0  1.0
  Ti  Ti5  1  0.9  0.56  0.0  1.0
  Al  Al0  1  0.77  0.0  0.42  1.0
  Al  Al1  1  0.61  0.4  0.42  1.0
  Al  Al2  1  0.51  0.35  0.42  1.0

data_Zr2(TiAl)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2(TiAl)3
_chemical_formula_sum   'Zr2 Ti3 Al3'
_cell_volume   149.18
_cell_formula_units_Z   1
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  0.5  1.0
  Zr  Zr1  1  0.0  0.9  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.19  1.0
  Ti  Ti3  1  0.0  0.9  0.56  1.0
  Ti  Ti4  1  0.0  1.0  0.0  1.0
  Al  Al5  1  0.42  0.51  0.35  1.0
  Al  Al6  1  0.42  0.61  0.4  1.0
  Al  Al7  1  0.42  0.77  0.0  1.0

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