data_ZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   9.31
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2
_chemical_formula_sum   'Zr2 Al4'
_cell_volume   109.82
_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  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.5  0.66  0.97  1.0
  Al  Al0  1  0.93  0.02  0.0  1.0
  Al  Al1  1  0.06  0.29  0.0  1.0
  Al  Al2  1  0.43  0.63  0.97  1.0
  Al  Al3  1  0.56  0.68  0.97  1.0

data_ZrAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.94
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2
_chemical_formula_sum   'Zr2 Al4'
_cell_volume   109.82
_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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.5  0.03  0.34  1.0
  Al  Al2  1  0.07  -0.0  0.98  1.0
  Al  Al3  1  0.44  0.03  0.32  1.0
  Al  Al4  1  0.57  0.03  0.37  1.0
  Al  Al5  1  0.94  -0.0  0.71  1.0

Zr Zr Al Al Al Al