data_HfPb4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPb4Cl
_chemical_formula_sum   'Hf1 Pb4 Cl1'
_cell_volume   179.45
_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  0.24  0.24  0.24  1.0
  Pb  Pb2  1  0.36  0.36  0.59  1.0
  Pb  Pb3  1  0.36  0.59  0.36  1.0
  Pb  Pb4  1  0.59  0.36  0.36  1.0
  Pb  Pb5  1  0.59  0.59  0.59  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_HfPb4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   15.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfPb4Cl
_chemical_formula_sum   'Hf3 Pb12 Cl3'
_cell_volume   538.34
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.76  1.0
  Pb  Pb1  9  0.08  0.15  0.56  1.0
  Pb  Pb2  3  0.0  0.0  0.41  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Hf Pb Pb Pb Pb Cl
Hf Pb Pb Pb Pb Cl 0 5 o o o 0 5 o o + 0 5 + o o 0 5 o + o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 1 o o - 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 4 5 + + o 4 5 + o + 4 5 o + + 
HfPb4Cl crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 9-coordinate geometry to three equivalent Pb(2) and six equivalent Pb(1) atoms. All Hf(1)-Pb(2) bond lengths are 3.67 Å. There are three shorter (3.22 Å) and three longer (3.49 Å) Hf(1)-Pb(1) bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to two equivalent Hf(1), one Pb(2), two equivalent Pb(1), and one Cl(1) atom. The Pb(1)-Pb(2) bond length is 2.51 Å. Both Pb(1)-Pb(1) bond lengths are 1.45 Å. The Pb(1)-Cl(1) bond length is 3.26 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Pb(1) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Pb(1) atoms.