data_HfZr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46
_cell_length_b   8.46
_cell_length_c   5.54
_cell_angle_alpha   109.09
_cell_angle_beta   109.09
_cell_angle_gamma   21.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr5
_chemical_formula_sum   'Hf1 Zr5'
_cell_volume   138.95
_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  0.39  0.0  0.61  1.0
  Zr  Zr1  1  0.24  0.0  0.22  1.0
  Zr  Zr2  1  0.94  0.0  0.61  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Zr  Zr4  1  0.84  0.0  0.61  1.0
  Zr  Zr5  1  0.54  0.0  0.0  1.0

data_HfZr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.54
_cell_length_c   8.46
_cell_angle_alpha   109.09
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr5
_chemical_formula_sum   'Hf1 Zr5'
_cell_volume   138.95
_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  0.0  0.61  0.39  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.54  1.0
  Zr  Zr3  1  0.0  0.22  0.24  1.0
  Zr  Zr4  1  0.0  0.61  0.94  1.0
  Zr  Zr5  1  0.0  0.61  0.84  1.0

Hf Zr Zr Zr Zr Zr
Hf Zr Zr Zr Zr Zr 0 1 o o o 0 5 o o + 1 3 o o o 2 4 o o o 2 3 + o + 3 4 - o - 