data_HfSi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.78
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Sb
_chemical_formula_sum   'Hf1 Si2 Sb1'
_cell_volume   76.99
_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  0.85  0.89  0.59  1.0
  Si  Si2  1  0.4  0.89  0.1  1.0
  Si  Si3  1  0.1  0.0  0.43  1.0
  Sb  Sb1  1  0.88  0.0  0.1  1.0

data_HfSi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.78
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSi2Sb
_chemical_formula_sum   'Hf1 Si2 Sb1'
_cell_volume   76.99
_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  0.85  0.89  0.59  1.0
  Si  Si1  1  0.1  0.0  0.43  1.0
  Si  Si2  1  0.4  0.89  0.1  1.0
  Sb  Sb3  1  0.88  0.0  0.1  1.0

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