data_HfPb7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb7
_chemical_formula_sum   'Hf1 Pb7'
_cell_volume   233.58
_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  0.05  1.0
  Pb  Pb1  1  0.37  0.0  0.97  1.0
  Pb  Pb2  1  0.14  0.0  0.03  1.0
  Pb  Pb3  1  0.61  0.0  0.03  1.0
  Pb  Pb4  1  0.69  0.13  0.96  1.0
  Pb  Pb5  1  0.69  0.87  0.96  1.0
  Pb  Pb6  1  0.37  0.98  0.07  1.0
  Pb  Pb7  1  0.37  0.02  0.07  1.0

data_HfPb7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.04
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   119.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb7
_chemical_formula_sum   'Hf1 Pb7'
_cell_volume   233.58
_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  0.05  0.0  0.0  1.0
  Pb  Pb1  1  0.03  0.14  0.0  1.0
  Pb  Pb2  1  0.03  0.61  0.0  1.0
  Pb  Pb3  1  0.07  0.37  0.02  1.0
  Pb  Pb4  1  0.07  0.37  0.98  1.0
  Pb  Pb5  1  0.96  0.69  0.13  1.0
  Pb  Pb6  1  0.96  0.69  0.87  1.0
  Pb  Pb7  1  0.97  0.37  0.0  1.0

Hf Pb Pb Pb Pb Pb Pb Pb
Hf Pb Pb Pb Pb Pb Pb Pb 0 2 o o o 1 7 o o + 1 6 o - + 3 4 o o - 3 5 o - - 6 7 o + o 