data_Hf3Pb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.87
_cell_length_b   11.87
_cell_length_c   11.87
_cell_angle_alpha   161.2
_cell_angle_beta   161.2
_cell_angle_gamma   26.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Pb4
_chemical_formula_sum   'Hf3 Pb4'
_cell_volume   173.51
_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
  Hf  Hf1  1  0.0  0.0  0.5  1.0
  Hf  Hf2  1  0.0  0.0  0.59  1.0
  Pb  Pb3  1  0.0  0.0  0.47  1.0
  Pb  Pb4  1  0.0  0.0  0.62  1.0
  Pb  Pb5  1  0.0  0.0  0.93  1.0
  Pb  Pb6  1  0.0  0.0  0.16  1.0

data_Hf3Pb4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   103.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3Pb4
_chemical_formula_sum   'Hf6 Pb8'
_cell_volume   347.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.41  1.0
  Hf  Hf2  2  0.0  0.0  0.5  1.0
  Pb  Pb3  2  0.0  0.0  0.07  1.0
  Pb  Pb4  2  0.0  0.0  0.38  1.0
  Pb  Pb5  2  0.0  0.0  0.53  1.0
  Pb  Pb6  2  0.0  0.0  0.84  1.0

Hf Hf Hf Pb Pb Pb Pb
Hf Hf Hf Pb Pb Pb Pb 0 5 o o - 0 6 o o o 1 3 o o o 2 4 o o o 