data_Zr2TiAl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   8.93
_cell_angle_alpha   153.49
_cell_angle_beta   153.49
_cell_angle_gamma   37.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiAl5
_chemical_formula_sum   'Zr2 Ti1 Al5'
_cell_volume   141.52
_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  0.0  0.52  1.0
  Zr  Zr7  1  0.0  0.0  0.37  1.0
  Ti  Ti5  1  0.0  0.0  0.44  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.05  0.0  0.02  1.0
  Al  Al2  1  0.0  0.05  0.02  1.0
  Al  Al3  1  0.0  0.05  0.43  1.0
  Al  Al4  1  0.05  0.0  0.43  1.0

data_Zr2TiAl5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TiAl5
_chemical_formula_sum   'Zr4 Ti2 Al10'
_cell_volume   283.04
_cell_formula_units_Z   2
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  2  0.0  0.0  0.48  1.0
  Zr  Zr1  2  0.0  0.0  0.63  1.0
  Ti  Ti2  2  0.0  0.0  0.56  1.0
  Al  Al3  4  0.02  0.02  0.03  1.0
  Al  Al4  4  0.02  0.02  0.62  1.0
  Al  Al5  2  0.0  0.0  0.0  1.0

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