data_HfGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.57
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe3
_chemical_formula_sum   'Hf2 Ge6'
_cell_volume   146.79
_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  Hf6  1  0.57  0.0  0.13  1.0
  Hf  Hf7  1  0.0  0.78  0.99  1.0
  Ge  Ge0  1  0.0  0.0  0.97  1.0
  Ge  Ge1  1  0.57  0.78  0.15  1.0
  Ge  Ge2  1  0.57  0.11  0.61  1.0
  Ge  Ge3  1  0.57  0.46  0.61  1.0
  Ge  Ge4  1  0.0  0.33  0.52  1.0
  Ge  Ge5  1  0.0  0.24  0.52  1.0

data_HfGe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.15
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe3
_chemical_formula_sum   'Hf2 Ge6'
_cell_volume   146.79
_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  Hf0  1  0.13  0.57  0.0  1.0
  Hf  Hf1  1  0.99  -0.0  0.78  1.0
  Ge  Ge2  1  0.15  0.57  0.78  1.0
  Ge  Ge3  1  0.52  -0.0  0.33  1.0
  Ge  Ge4  1  0.52  -0.0  0.24  1.0
  Ge  Ge5  1  0.61  0.57  0.11  1.0
  Ge  Ge6  1  0.61  0.57  0.46  1.0
  Ge  Ge7  1  0.97  0.0  0.0  1.0

Hf Hf Ge Ge Ge Ge Ge Ge
Hf Hf Ge Ge Ge Ge Ge Ge 0 3 o - o 1 2 o + o 4 7 + o o 4 5 o o o 5 6 + o o 6 7 o o o 