data_Hf3Zr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   20.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr5
_chemical_formula_sum   'Hf3 Zr5'
_cell_volume   184.15
_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  0.61  0.93  0.73  1.0
  Hf  Hf1  1  0.61  0.93  0.81  1.0
  Hf  Hf2  1  0.0  0.0  0.27  1.0
  Zr  Zr3  1  0.61  0.93  0.97  1.0
  Zr  Zr4  1  0.61  0.93  0.57  1.0
  Zr  Zr5  1  0.0  0.0  0.37  1.0
  Zr  Zr6  1  0.0  0.0  0.0  1.0
  Zr  Zr7  1  0.0  0.0  0.17  1.0

data_Hf3Zr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   20.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Zr5
_chemical_formula_sum   'Hf3 Zr5'
_cell_volume   184.15
_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  0.27  1.0
  Hf  Hf1  1  0.61  0.93  0.73  1.0
  Hf  Hf2  1  0.61  0.93  0.81  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Zr  Zr4  1  0.0  0.0  0.17  1.0
  Zr  Zr5  1  0.0  0.0  0.37  1.0
  Zr  Zr6  1  0.61  0.93  0.57  1.0
  Zr  Zr7  1  0.61  0.93  0.97  1.0

Hf Hf Hf Zr Zr Zr Zr Zr
Hf Hf Hf Zr Zr Zr Zr Zr 0 1 o o o 0 4 o o o 2 7 o o o 2 5 o o o 3 6 + + + 4 4 + + o 4 4 o + o 4 4 + o o 