data_Hf3Zr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.47
_cell_length_b   12.47
_cell_length_c   12.47
_cell_angle_alpha   14.86
_cell_angle_beta   14.86
_cell_angle_gamma   14.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr2
_chemical_formula_sum   'Hf3 Zr2'
_cell_volume   110.98
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.38  1.0
  Hf  Hf2  1  0.0  0.0  0.6  1.0
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  Zr  Zr4  1  0.0  0.0  0.18  1.0

data_Hf3Zr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   3.22
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   98.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Zr2
_chemical_formula_sum   'Hf6 Zr4'
_cell_volume   221.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.4  1.0
  Hf  Hf2  2  0.0  0.0  0.62  1.0
  Zr  Zr3  2  0.0  0.0  0.2  1.0
  Zr  Zr4  2  0.0  0.0  0.82  1.0

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