data_HfBi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   144.28
_cell_angle_beta   134.46
_cell_angle_gamma   59.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Sb
_chemical_formula_sum   'Hf1 Bi2 Sb1'
_cell_volume   109.85
_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  0.0  0.49  0.24  1.0
  Bi  Bi0  1  0.0  0.49  0.5  1.0
  Bi  Bi1  1  0.0  0.0  0.04  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_HfBi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.98
_cell_length_c   6.43
_cell_angle_alpha   112.77
_cell_angle_beta   107.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Sb
_chemical_formula_sum   'Hf1 Bi2 Sb1'
_cell_volume   109.85
_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  0.76  0.25  0.25  1.0
  Bi  Bi1  1  0.5  0.99  0.99  1.0
  Bi  Bi2  1  0.96  0.96  0.96  1.0
  Sb  Sb3  1  1.0  1.0  1.0  1.0

Hf Bi Bi Sb
Hf Bi Bi Sb 0 1 o o o 1 3 o + + 1 3 o o o 1 2 o + + 1 2 o o o 2 3 o o o 