data_HfGePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGePb2
_chemical_formula_sum   'Hf1 Ge1 Pb2'
_cell_volume   97.38
_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  Hf1  1  0.44  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.72  0.91  0.69  1.0
  Pb  Pb3  1  0.72  0.09  0.69  1.0

data_HfGePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   101.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGePb2
_chemical_formula_sum   'Hf1 Ge1 Pb2'
_cell_volume   97.38
_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  0.44  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.69  0.72  0.09  1.0
  Pb  Pb3  1  0.69  0.72  0.91  1.0

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