data_Hf5Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   6.36
_cell_angle_alpha   102.99
_cell_angle_beta   102.99
_cell_angle_gamma   25.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Zr
_chemical_formula_sum   'Hf5 Zr1'
_cell_volume   135.18
_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  0.33  0.0  0.04  1.0
  Hf  Hf1  1  0.72  0.0  0.08  1.0
  Hf  Hf2  1  0.27  0.0  0.09  1.0
  Hf  Hf3  1  0.6  0.0  0.1  1.0
  Hf  Hf4  1  0.99  0.0  0.14  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0

data_Hf5Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   6.36
_cell_length_c   7.07
_cell_angle_alpha   102.99
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Zr
_chemical_formula_sum   'Hf5 Zr1'
_cell_volume   135.18
_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  0.04  0.33  1.0
  Hf  Hf1  1  0.0  0.08  0.72  1.0
  Hf  Hf2  1  0.0  0.09  0.27  1.0
  Hf  Hf3  1  0.0  0.1  0.6  1.0
  Hf  Hf4  1  0.0  0.14  0.99  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0

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