data_HfFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   21.12
_cell_angle_beta   21.12
_cell_angle_gamma   21.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFeSb2
_chemical_formula_sum   'Hf1 Fe1 Sb2'
_cell_volume   79.54
_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  0.0  0.02  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.84  1.0
  Sb  Sb3  1  0.0  0.0  0.19  1.0

data_HfFeSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.25
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   102.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfFeSb2
_chemical_formula_sum   'Hf2 Fe2 Sb4'
_cell_volume   159.09
_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  0.98  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.0  0.0  0.16  1.0
  Sb  Sb3  2  0.0  0.0  0.81  1.0

Hf Fe Sb Sb
Hf Fe Sb Sb 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o - 1 3 o o o 