data_HfAlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   142.12
_cell_angle_beta   130.63
_cell_angle_gamma   63.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlSb2
_chemical_formula_sum   'Hf1 Al1 Sb2'
_cell_volume   88.66
_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  Hf1  1  0.0  0.41  0.29  1.0
  Al  Al0  1  0.0  0.0  0.89  1.0
  Sb  Sb2  1  0.0  0.0  0.02  1.0
  Sb  Sb3  1  0.87  0.0  0.6  1.0

data_HfAlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.82
_cell_length_c   5.78
_cell_angle_alpha   114.68
_cell_angle_beta   108.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlSb2
_chemical_formula_sum   'Hf1 Al1 Sb2'
_cell_volume   88.66
_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  0.71  0.12  0.12  1.0
  Al  Al1  1  0.11  0.11  0.11  1.0
  Sb  Sb2  1  0.27  0.4  0.27  1.0
  Sb  Sb3  1  0.98  0.98  0.98  1.0

Hf Al Sb Sb
Hf Al Sb Sb 0 1 o o - 0 2 o o o 1 2 o o + 1 3 - o o 