data_Hf3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   10.23
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr
_chemical_formula_sum   'Hf12 Zr4'
_cell_volume   364.8
_cell_formula_units_Z   4
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  0.13  0.56  0.59  1.0
  Hf  Hf1  1  0.41  0.21  0.4  1.0
  Hf  Hf2  1  0.41  0.13  0.4  1.0
  Hf  Hf3  1  0.38  0.1  0.59  1.0
  Hf  Hf4  1  0.38  0.02  0.59  1.0
  Hf  Hf5  1  0.24  0.67  0.39  1.0
  Hf  Hf6  1  0.34  0.56  0.99  1.0
  Hf  Hf7  1  0.2  0.21  0.8  1.0
  Hf  Hf8  1  0.2  0.13  0.8  1.0
  Hf  Hf9  1  0.17  0.1  0.99  1.0
  Hf  Hf10  1  0.17  0.02  0.99  1.0
  Hf  Hf11  1  0.45  0.67  0.8  1.0
  Zr  Zr12  1  0.42  0.67  1.0  1.0
  Zr  Zr13  1  0.37  0.56  0.8  1.0
  Zr  Zr14  1  0.21  0.67  0.58  1.0
  Zr  Zr15  1  0.17  0.56  0.39  1.0

data_Hf3Zr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.58
_cell_length_b   6.39
_cell_length_c   10.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hf3Zr
_chemical_formula_sum   'Hf12 Zr4'
_cell_volume   364.8
_cell_formula_units_Z   4
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
  Hf  Hf0  2  0.34  0.89  0.94  1.0
  Hf  Hf1  2  0.38  0.3  0.4  1.0
  Hf  Hf2  2  0.38  0.3  0.48  1.0
  Hf  Hf3  2  0.41  0.1  0.52  1.0
  Hf  Hf4  2  0.41  0.1  0.6  1.0
  Hf  Hf5  2  0.45  0.7  0.06  1.0
  Zr  Zr6  2  0.37  0.7  0.94  1.0
  Zr  Zr7  2  0.42  0.89  0.06  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Zr Zr Zr Zr