data_HfZr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   133.95
_cell_angle_beta   133.95
_cell_angle_gamma   67.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Al
_chemical_formula_sum   'Hf1 Zr2 Al1'
_cell_volume   84.32
_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  Hf1  1  0.0  0.0  0.57  1.0
  Zr  Zr2  1  0.0  0.15  0.29  1.0
  Zr  Zr3  1  0.15  0.0  0.29  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_HfZr2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   123.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZr2Al
_chemical_formula_sum   'Hf2 Zr4 Al2'
_cell_volume   168.64
_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
  Hf  Hf0  2  0.0  0.0  0.57  1.0
  Zr  Zr1  4  0.43  0.43  0.14  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Hf Zr Zr Al