data_HfGa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Bi
_chemical_formula_sum   'Hf1 Ga2 Bi1'
_cell_volume   86.06
_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  Hf3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.57  0.0  0.62  1.0
  Ga  Ga2  1  0.0  0.57  0.62  1.0
  Bi  Bi0  1  0.57  0.57  0.0  1.0

data_HfGa2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfGa2Bi
_chemical_formula_sum   'Hf2 Ga4 Bi2'
_cell_volume   172.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ga  Ga1  4  0.29  0.29  0.62  1.0
  Bi  Bi2  2  0.07  0.5  0.0  1.0

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