data_Zr2Ti2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ti2Al
_chemical_formula_sum   'Zr4 Ti4 Al2'
_cell_volume   224.29
_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  Zr6  1  0.64  0.0  0.23  1.0
  Zr  Zr7  1  0.0  0.64  0.81  1.0
  Zr  Zr8  1  0.0  0.0  0.02  1.0
  Zr  Zr9  1  0.64  0.64  0.02  1.0
  Ti  Ti2  1  0.64  0.0  0.69  1.0
  Ti  Ti3  1  0.0  0.64  0.36  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.64  0.64  0.0  1.0
  Al  Al0  1  0.64  0.0  0.96  1.0
  Al  Al1  1  0.0  0.64  0.08  1.0

data_Zr2Ti2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2Ti2Al
_chemical_formula_sum   'Zr8 Ti8 Al4'
_cell_volume   448.58
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.32  0.32  0.02  1.0
  Zr  Zr1  2  0.0  0.0  0.81  1.0
  Zr  Zr2  2  0.14  0.5  0.23  1.0
  Ti  Ti3  4  0.32  0.32  0.0  1.0
  Ti  Ti4  2  0.0  0.0  0.36  1.0
  Ti  Ti5  2  0.14  0.5  0.69  1.0
  Al  Al6  2  0.0  0.0  0.08  1.0
  Al  Al7  2  0.14  0.5  0.96  1.0

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