data_LiPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPb2Br
_chemical_formula_sum   'Li1 Pb2 Br1'
_cell_volume   113.38
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.76  0.76  0.76  1.0
  Pb  Pb3  1  0.84  0.84  0.84  1.0
  Br  Br0  1  0.92  0.92  0.92  1.0

data_LiPb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   13.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiPb2Br
_chemical_formula_sum   'Li3 Pb6 Br3'
_cell_volume   340.13
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Pb  Pb1  3  0.0  0.0  0.16  1.0
  Pb  Pb2  3  0.0  0.0  0.24  1.0
  Br  Br3  3  0.0  0.0  0.08  1.0

Li Pb Pb Br
Li Pb Pb Br 0 3 - - - 1 2 o o o 2 3 o o o 
LiPb2Br crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Pb(1) and one Br(1) atom. All Li(1)-Pb(1) bond lengths are 3.38 Å. The Li(1)-Br(1) bond length is 1.05 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to three equivalent Li(1) and one Pb(2) atom to form corner-sharing PbLi3Pb tetrahedra. The Pb(1)-Pb(2) bond length is 1.05 Å. In the second Pb site, Pb(2) is bonded in a linear geometry to one Pb(1) and one Br(1) atom. The Pb(2)-Br(1) bond length is 1.05 Å. Br(1) is bonded in a linear geometry to one Li(1) and one Pb(2) atom.