data_Zr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.17
_cell_length_b   10.17
_cell_length_c   10.17
_cell_angle_alpha   162.45
_cell_angle_beta   155.24
_cell_angle_gamma   30.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Al
_chemical_formula_sum   'Zr4 Al2'
_cell_volume   132.91
_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  Zr2  1  0.55  0.91  0.89  1.0
  Zr  Zr3  1  0.0  0.27  0.93  1.0
  Zr  Zr4  1  0.55  0.91  0.15  1.0
  Zr  Zr5  1  0.0  0.27  0.66  1.0
  Al  Al0  1  0.0  0.09  0.69  1.0
  Al  Al1  1  0.55  0.09  0.12  1.0

data_Zr2Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   4.36
_cell_length_c   10.17
_cell_angle_alpha   102.38
_cell_angle_beta   98.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Al
_chemical_formula_sum   'Zr4 Al2'
_cell_volume   132.91
_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  0.03  0.57  0.85  1.0
  Zr  Zr1  2  0.29  0.84  0.11  1.0
  Al  Al2  2  0.06  0.78  0.06  1.0

Zr Zr Zr Zr Al Al