data_HfGe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe5
_chemical_formula_sum   'Hf1 Ge5'
_cell_volume   111.02
_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  Hf5  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.5  0.0  0.46  1.0
  Ge  Ge1  1  0.8  0.39  0.46  1.0
  Ge  Ge2  1  0.25  0.03  0.46  1.0
  Ge  Ge3  1  0.55  0.47  0.0  1.0
  Ge  Ge4  1  0.0  0.95  0.0  1.0

data_HfGe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGe5
_chemical_formula_sum   'Hf1 Ge5'
_cell_volume   111.02
_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  0.0  0.0  0.95  1.0
  Ge  Ge2  1  0.0  0.55  0.47  1.0
  Ge  Ge3  1  0.46  0.25  0.03  1.0
  Ge  Ge4  1  0.46  0.5  0.0  1.0
  Ge  Ge5  1  0.46  0.8  0.39  1.0

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