data_HfBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   17.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2
_chemical_formula_sum   'Hf2 Bi4'
_cell_volume   171.35
_cell_formula_units_Z   2
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  Hf4  1  0.69  0.98  0.84  1.0
  Hf  Hf5  1  0.0  0.95  0.46  1.0
  Bi  Bi0  1  0.69  0.98  0.91  1.0
  Bi  Bi1  1  0.69  0.98  0.87  1.0
  Bi  Bi2  1  0.0  0.95  0.4  1.0
  Bi  Bi3  1  0.0  0.95  0.43  1.0

data_HfBi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   17.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfBi2
_chemical_formula_sum   'Hf2 Bi4'
_cell_volume   171.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.35  0.51  0.69  1.0
  Bi  Bi1  2  0.35  0.51  0.72  1.0
  Bi  Bi2  2  0.35  0.51  0.76  1.0

Hf Hf Bi Bi Bi Bi