data_Zr(TiAl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   7.6
_cell_angle_alpha   106.5
_cell_angle_beta   106.5
_cell_angle_gamma   52.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(TiAl)2
_chemical_formula_sum   'Zr2 Ti4 Al4'
_cell_volume   178.51
_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  Zr8  1  0.43  0.0  0.8  1.0
  Zr  Zr9  1  0.23  1.0  0.41  1.0
  Ti  Ti4  1  0.23  0.91  0.57  1.0
  Ti  Ti5  1  0.64  0.91  0.04  1.0
  Ti  Ti6  1  0.44  0.09  0.65  1.0
  Ti  Ti7  1  0.03  0.09  0.17  1.0
  Al  Al0  1  0.88  0.42  0.92  1.0
  Al  Al1  1  0.58  0.42  0.9  1.0
  Al  Al2  1  0.78  0.58  0.3  1.0
  Al  Al3  1  0.08  0.58  0.31  1.0

data_Zr(TiAl)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.92
_cell_length_b   5.6
_cell_length_c   7.6
_cell_angle_alpha   106.5
_cell_angle_beta   90.0
_cell_angle_gamma   116.02
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr(TiAl)2
_chemical_formula_sum   'Zr2 Ti4 Al4'
_cell_volume   178.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.6  0.2  1.0
  Ti  Ti1  2  0.09  0.28  0.57  1.0
  Ti  Ti2  2  0.09  0.7  0.04  1.0
  Al  Al3  2  0.42  0.18  0.3  1.0
  Al  Al4  2  0.42  0.47  0.31  1.0

Zr Zr Ti Ti Ti Ti Al Al Al Al