data_HfGe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Bi
_chemical_formula_sum   'Hf1 Ge2 Bi1'
_cell_volume   86.52
_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
  Ge  Ge1  1  0.67  0.03  0.64  1.0
  Ge  Ge2  1  0.67  0.97  0.64  1.0
  Bi  Bi0  1  0.35  0.0  0.0  1.0

data_HfGe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   99.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe2Bi
_chemical_formula_sum   'Hf1 Ge2 Bi1'
_cell_volume   86.52
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.64  0.67  0.03  1.0
  Ge  Ge2  1  0.64  0.67  0.97  1.0
  Bi  Bi3  1  -0.0  0.35  0.0  1.0

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