data_PbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbCl3
_chemical_formula_sum   'Pb1 Cl3'
_cell_volume   97.41
_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
  Pb  Pb3  1  0.65  0.65  0.65  1.0
  Cl  Cl0  1  0.48  0.48  0.48  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.83  0.83  0.83  1.0

data_PbCl3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PbCl3
_chemical_formula_sum   'Pb3 Cl9'
_cell_volume   292.24
_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
  Pb  Pb0  3  0.0  0.0  0.35  1.0
  Cl  Cl1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  3  0.0  0.0  0.17  1.0
  Cl  Cl3  3  0.0  0.0  0.52  1.0

Pb Cl Cl Cl
Pb Cl Cl Cl 0 1 o o o 0 3 o o o 2 3 - - - 
PbCl3 crystallizes in the trigonal R3m space group. Pb(1) is bonded to one Cl(1), one Cl(3), and three equivalent Cl(2) atoms to form distorted PbCl5 trigonal bipyramids that share corners with six equivalent Pb(1)Cl5 trigonal bipyramids and  a cornercorner with one Cl(2)Pb3Cl trigonal pyramid. The Pb(1)-Cl(1) bond length is 2.20 Å. The Pb(1)-Cl(3) bond length is 2.20 Å. All Pb(1)-Cl(2) bond lengths are 2.99 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Pb(1) atom. In the second Cl site, Cl(2) is bonded to three equivalent Pb(1) and one Cl(3) atom to form ClPb3Cl trigonal pyramids that share  a cornercorner with one Pb(1)Cl5 trigonal bipyramid and corners with six equivalent Cl(2)Pb3Cl trigonal pyramids. The Cl(2)-Cl(3) bond length is 2.20 Å. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Pb(1) and one Cl(2) atom.