data_Hf2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   102.17
_cell_angle_beta   102.17
_cell_angle_gamma   125.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ge
_chemical_formula_sum   'Hf4 Ge2'
_cell_volume   127.38
_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  0.57  0.05  0.0  1.0
  Hf  Hf1  1  0.95  0.47  0.57  1.0
  Hf  Hf2  1  0.05  0.47  0.0  1.0
  Hf  Hf3  1  0.47  0.05  0.57  1.0
  Ge  Ge4  1  0.0  0.0  0.0  1.0
  Ge  Ge5  1  0.0  0.0  0.57  1.0

data_Hf2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.6
_cell_length_c   5.6
_cell_angle_alpha   77.83
_cell_angle_beta   62.67
_cell_angle_gamma   62.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ge
_chemical_formula_sum   'Hf4 Ge2'
_cell_volume   127.38
_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  0.05  0.42  0.43  1.0
  Hf  Hf1  1  0.05  0.52  0.0  1.0
  Hf  Hf2  1  0.47  0.48  0.43  1.0
  Hf  Hf3  1  0.47  0.58  0.0  1.0
  Ge  Ge4  1  0.0  0.0  0.0  1.0
  Ge  Ge5  1  0.0  0.0  0.43  1.0

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