data_Hf2Ge3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ge3
_chemical_formula_sum   'Hf2 Ge3'
_cell_volume   106.18
_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  0.71  0.69  1.0
  Hf  Hf4  1  0.35  0.36  0.87  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.71  0.43  1.0
  Ge  Ge2  1  0.35  0.36  0.12  1.0

data_Hf2Ge3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ge3
_chemical_formula_sum   'Hf2 Ge3'
_cell_volume   106.18
_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  0.71  0.69  1.0
  Hf  Hf1  1  0.35  0.36  0.87  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.71  0.43  1.0
  Ge  Ge4  1  0.35  0.36  0.12  1.0

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