data_HfTiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.95
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   104.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiSb2
_chemical_formula_sum   'Hf1 Ti1 Sb2'
_cell_volume   86.11
_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  0.17  0.0  0.25  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.48  0.98  0.93  1.0
  Sb  Sb2  1  0.2  0.98  0.58  1.0

data_HfTiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.95
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   104.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTiSb2
_chemical_formula_sum   'Hf1 Ti1 Sb2'
_cell_volume   86.11
_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  0.17  0.0  0.25  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.2  0.98  0.58  1.0
  Sb  Sb3  1  0.48  0.98  0.93  1.0

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