data_Hf3Zr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46
_cell_length_b   8.46
_cell_length_c   8.46
_cell_angle_alpha   96.86
_cell_angle_beta   96.86
_cell_angle_gamma   139.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr5
_chemical_formula_sum   'Hf6 Zr10'
_cell_volume   368.54
_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  0.7  0.91  0.92  1.0
  Hf  Hf1  1  0.0  0.0  0.39  1.0
  Hf  Hf2  1  0.09  0.7  0.92  1.0
  Hf  Hf3  1  0.53  0.91  0.0  1.0
  Hf  Hf4  1  0.0  0.0  0.46  1.0
  Hf  Hf5  1  0.91  0.7  0.0  1.0
  Zr  Zr6  1  0.03  0.48  0.0  1.0
  Zr  Zr7  1  0.86  0.58  0.92  1.0
  Zr  Zr8  1  0.0  0.61  0.46  1.0
  Zr  Zr9  1  0.86  0.65  0.0  1.0
  Zr  Zr10  1  0.03  0.75  0.92  1.0
  Zr  Zr11  1  0.58  0.86  0.0  1.0
  Zr  Zr12  1  0.75  0.97  0.92  1.0
  Zr  Zr13  1  0.61  0.0  0.46  1.0
  Zr  Zr14  1  0.75  0.03  0.0  1.0
  Zr  Zr15  1  0.58  0.14  0.92  1.0

data_Hf3Zr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.85
_cell_length_b   8.46
_cell_length_c   8.46
_cell_angle_alpha   83.14
_cell_angle_beta   69.78
_cell_angle_gamma   69.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr5
_chemical_formula_sum   'Hf6 Zr10'
_cell_volume   368.54
_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  0.54  1.0
  Hf  Hf1  1  0.0  0.0  0.61  1.0
  Hf  Hf2  1  0.7  0.21  0.0  1.0
  Hf  Hf3  1  0.7  0.39  0.08  1.0
  Hf  Hf4  1  0.91  0.61  0.0  1.0
  Hf  Hf5  1  0.91  0.79  0.08  1.0
  Zr  Zr6  1  0.0  0.61  0.54  1.0
  Zr  Zr7  1  0.03  0.72  0.0  1.0
  Zr  Zr8  1  0.14  0.45  0.08  1.0
  Zr  Zr9  1  0.48  0.55  0.0  1.0
  Zr  Zr10  1  0.58  0.28  0.08  1.0
  Zr  Zr11  1  0.61  0.39  0.54  1.0
  Zr  Zr12  1  0.65  0.22  0.0  1.0
  Zr  Zr13  1  0.75  0.28  0.08  1.0
  Zr  Zr14  1  0.86  0.72  0.0  1.0
  Zr  Zr15  1  0.97  0.78  0.08  1.0

Hf Hf Hf Hf Hf Hf Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr
Hf Hf Hf Hf Hf Hf Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr 0 12 o o o 0 13 o + o 0 14 o + + 1 4 o o o 1 8 o - o 1 13 - o o 2 10 o o o 2 6 o o + 2 8 o o o 3 11 o o o 3 13 o + o 3 15 o + - 4 8 o - o 4 13 - o o 5 9 o o o 5 7 o o - 5 8 + o o 6 8 o o o 6 13 o + o 7 9 o o + 7 8 + o o 7 10 + o o 8 9 - o o 8 10 o o o 8 13 - o o 8 13 o + o 8 15 o + o 11 14 o + o 11 13 o + o 12 13 o + o 12 14 o + + 13 15 o o o 13 14 o o o 