data_Co4PbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co4PbBr
_chemical_formula_sum   'Co4 Pb1 Br1'
_cell_volume   94.06
_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
  Co  Co1  1  0.51  0.51  0.71  1.0
  Co  Co2  1  0.51  0.71  0.51  1.0
  Co  Co3  1  0.71  0.51  0.51  1.0
  Co  Co4  1  0.71  0.71  0.71  1.0
  Pb  Pb5  1  0.41  0.41  0.41  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Co4PbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co4PbBr
_chemical_formula_sum   'Co12 Pb3 Br3'
_cell_volume   282.18
_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
  Co  Co0  9  0.07  0.13  0.42  1.0
  Co  Co1  3  0.0  0.0  0.29  1.0
  Pb  Pb2  3  0.0  0.0  0.59  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Co Co Co Co Pb Br
Co Co Co Co Pb Br 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 0 5 + o + 0 5 o + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 3 5 + + o 3 5 + o + 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
Co4PbBr crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one Co(2), two equivalent Co(1), two equivalent Pb(1), and two equivalent Br(1) atoms. The Co(1)-Co(2) bond length is 1.75 Å. Both Co(1)-Co(1) bond lengths are 1.01 Å. There is one shorter (2.11 Å) and one longer (3.19 Å) Co(1)-Pb(1) bond length. Both Co(1)-Br(1) bond lengths are 2.93 Å. In the second Co site, Co(2) is bonded in a distorted q6 geometry to three equivalent Co(1), three equivalent Pb(1), and three equivalent Br(1) atoms. All Co(2)-Pb(1) bond lengths are 2.99 Å. All Co(2)-Br(1) bond lengths are 2.99 Å. Pb(1) is bonded in a 12-coordinate geometry to three equivalent Co(2), six equivalent Co(1), and three equivalent Br(1) atoms. All Pb(1)-Br(1) bond lengths are 3.12 Å. Br(1) is bonded to three equivalent Co(2), six equivalent Co(1), and three equivalent Pb(1) atoms to form distorted face-sharing BrCo9Pb3 cuboctahedra.