data_HfZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2
_chemical_formula_sum   'Hf2 Zr4'
_cell_volume   138.43
_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
  Hf  Hf0  1  0.79  0.61  0.0  1.0
  Hf  Hf1  1  0.0  0.22  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.07  0.62  0.57  1.0
  Zr  Zr4  1  0.86  0.21  0.57  1.0
  Zr  Zr5  1  0.87  0.0  0.57  1.0

data_HfZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2
_chemical_formula_sum   'Hf2 Zr4'
_cell_volume   138.43
_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
  Hf  Hf0  1  0.0  -0.0  0.22  1.0
  Hf  Hf1  1  0.0  0.79  0.61  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.57  0.07  0.62  1.0
  Zr  Zr4  1  0.57  0.86  0.21  1.0
  Zr  Zr5  1  0.57  0.87  0.0  1.0

Hf Hf Zr Zr Zr Zr