data_HfSnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   5.32
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnBi2
_chemical_formula_sum   'Hf1 Sn1 Bi2'
_cell_volume   107.32
_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  Hf2  1  0.89  0.66  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.66  0.66  1.0
  Bi  Bi1  1  0.89  0.0  0.66  1.0

data_HfSnBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   5.32
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnBi2
_chemical_formula_sum   'Hf1 Sn1 Bi2'
_cell_volume   107.32
_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  0.89  0.66  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  -0.0  0.66  0.66  1.0
  Bi  Bi3  1  0.89  0.0  0.66  1.0

Hf Sn Bi Bi
Hf Sn Bi Bi 0 2 + o - 0 1 + + o 1 3 - o - 2 3 - + o 