data_Zr2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   144.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr4 Ti2 Al2'
_cell_volume   162.67
_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  0.68  0.32  0.01  1.0
  Zr  Zr5  1  0.68  0.68  0.34  1.0
  Zr  Zr6  1  0.68  0.32  0.0  1.0
  Zr  Zr7  1  0.68  0.68  0.33  1.0
  Ti  Ti2  1  0.68  0.98  0.34  1.0
  Ti  Ti3  1  0.68  0.02  0.01  1.0
  Al  Al0  1  0.68  0.53  0.34  1.0
  Al  Al1  1  0.68  0.47  0.01  1.0

data_Zr2TiAl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.36
_cell_length_b   5.44
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr4 Ti2 Al2'
_cell_volume   162.67
_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  0.32  0.82  0.16  1.0
  Zr  Zr1  2  0.32  0.82  0.17  1.0
  Ti  Ti2  2  0.02  0.52  0.16  1.0
  Al  Al3  2  0.47  0.97  0.16  1.0

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