data_HfBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   17.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi
_chemical_formula_sum   'Hf3 Bi3'
_cell_volume   167.48
_cell_formula_units_Z   3
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  Hf3  1  0.0  0.0  0.0  1.0
  Hf  Hf4  1  0.66  0.96  0.14  1.0
  Hf  Hf5  1  0.66  0.96  0.45  1.0
  Bi  Bi0  1  0.0  0.0  0.09  1.0
  Bi  Bi1  1  0.0  0.0  0.51  1.0
  Bi  Bi2  1  0.66  0.96  0.8  1.0

data_HfBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   17.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi
_chemical_formula_sum   'Hf3 Bi3'
_cell_volume   167.48
_cell_formula_units_Z   3
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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.66  0.96  0.14  1.0
  Hf  Hf2  1  0.66  0.96  0.45  1.0
  Bi  Bi3  1  0.0  0.0  0.09  1.0
  Bi  Bi4  1  0.0  0.0  0.51  1.0
  Bi  Bi5  1  0.66  0.96  0.8  1.0

Hf Hf Hf Bi Bi Bi