data_HfBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   16.2
_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   165.93
_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  0.0  0.0  0.72  1.0
  Hf  Hf5  1  0.0  0.0  0.48  1.0
  Bi  Bi0  1  1.0  0.99  0.94  1.0
  Bi  Bi1  1  1.0  0.99  0.26  1.0
  Bi  Bi2  1  1.0  0.99  0.1  1.0
  Bi  Bi3  1  0.0  0.0  0.0  1.0

data_HfBi2
_symmetry_space_group_name_H-M   P6mm
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   16.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   183
_chemical_formula_structural   HfBi2
_chemical_formula_sum   'Hf2 Bi4'
_cell_volume   165.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x-y, x, z'
  3  '-y, x-y, z'
  4  '-x, -y, z'
  5  '-x+y, -x, z'
  6  'y, -x+y, z'
  7  'y, x, z'
  8  'x, x-y, z'
  9  'x-y, -y, z'
  10  '-y, -x, z'
  11  '-x, -x+y, z'
  12  '-x+y, 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  0.48  1.0
  Hf  Hf1  1  0.0  0.0  0.72  1.0
  Bi  Bi2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.1  1.0
  Bi  Bi4  1  0.0  0.0  0.26  1.0
  Bi  Bi5  1  0.0  0.0  0.94  1.0

Hf Hf Bi Bi Bi Bi
Hf Hf Bi Bi Bi Bi 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - - o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - - o 2 5 + + + 3 3 + + o 3 3 o + o 3 3 + o o 3 4 o o o 4 5 + + o 