data_Zr2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   134.31
_cell_angle_beta   134.31
_cell_angle_gamma   66.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr2 Ti1 Al1'
_cell_volume   78.89
_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  Zr2  1  0.0  0.0  0.5  1.0
  Zr  Zr3  1  0.09  0.0  0.25  1.0
  Ti  Ti1  1  0.0  0.09  0.25  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Zr2TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.39
_cell_angle_alpha   112.85
_cell_angle_beta   112.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr2 Ti1 Al1'
_cell_volume   78.89
_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  0.25  0.16  0.16  1.0
  Zr  Zr1  1  0.5  0.5  0.5  1.0
  Ti  Ti2  1  0.16  0.25  0.16  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Zr Zr Ti Al