data_HfZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.1
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrAl2
_chemical_formula_sum   'Hf1 Zr1 Al2'
_cell_volume   79.58
_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
  Hf  Hf2  1  0.62  0.05  0.96  1.0
  Zr  Zr3  1  0.0  0.0  0.5  1.0
  Al  Al0  1  0.62  0.05  0.01  1.0
  Al  Al1  1  0.0  0.0  0.5  1.0

data_HfZrAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.1
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrAl2
_chemical_formula_sum   'Hf1 Zr1 Al2'
_cell_volume   79.58
_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
  Hf  Hf0  1  0.62  0.05  0.96  1.0
  Zr  Zr1  1  0.0  0.0  0.5  1.0
  Al  Al2  1  0.0  0.0  0.5  1.0
  Al  Al3  1  0.62  0.05  0.01  1.0

Hf Zr Al Al 0 2 o o + 1 3 o o o 