data_HfZr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   5.1
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Sb
_chemical_formula_sum   'Hf1 Zr2 Sb1'
_cell_volume   90.78
_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  0.2  0.0  0.76  1.0
  Zr  Zr2  1  0.35  0.55  0.42  1.0
  Zr  Zr3  1  0.06  0.55  0.1  1.0
  Sb  Sb1  1  0.0  0.0  0.0  1.0

data_HfZr2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.1
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   98.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Sb
_chemical_formula_sum   'Hf1 Zr2 Sb1'
_cell_volume   90.78
_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  0.2  0.0  0.76  1.0
  Zr  Zr1  1  0.06  0.55  0.1  1.0
  Zr  Zr2  1  0.35  0.55  0.42  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Hf Zr Zr Sb
Hf Zr Zr Sb 0 3 o o + 1 2 o o o 