data_CoPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPb2Br
_chemical_formula_sum   'Co1 Pb2 Br1'
_cell_volume   98.55
_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  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.83  0.83  0.83  1.0
  Pb  Pb3  1  0.67  0.67  0.67  1.0
  Br  Br0  1  0.5  0.5  0.5  1.0

data_CoPb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoPb2Br
_chemical_formula_sum   'Co3 Pb6 Br3'
_cell_volume   295.64
_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  3  0.0  0.0  0.0  1.0
  Pb  Pb1  3  0.0  0.0  0.17  1.0
  Pb  Pb2  3  0.0  0.0  0.33  1.0
  Br  Br3  3  0.0  0.0  0.5  1.0

Co Pb Pb Br
Co Pb Pb Br 0 1 - - - 1 2 o o o 2 3 o o o 
CoPb2Br crystallizes in the trigonal R3m space group. Co(1) is bonded to one Pb(1) and three equivalent Pb(2) atoms to form distorted CoPb4 trigonal pyramids that share  a cornercorner with one Pb(2)Co3PbBr trigonal bipyramid, corners with three equivalent Pb(1)CoPbBr3 trigonal bipyramids, corners with six equivalent Co(1)Pb4 trigonal pyramids, and edges with three equivalent Br(1)Pb4 trigonal pyramids. The Co(1)-Pb(1) bond length is 2.12 Å. All Co(1)-Pb(2) bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to one Co(1), one Pb(2), and three equivalent Br(1) atoms to form PbCoPbBr3 trigonal bipyramids that share corners with six equivalent Pb(1)CoPbBr3 trigonal bipyramids,  a cornercorner with one Br(1)Pb4 trigonal pyramid, corners with three equivalent Co(1)Pb4 trigonal pyramids, and edges with three equivalent Pb(2)Co3PbBr trigonal bipyramids. The Pb(1)-Pb(2) bond length is 2.12 Å. All Pb(1)-Br(1) bond lengths are 2.99 Å. In the second Pb site, Pb(2) is bonded to three equivalent Co(1), one Pb(1), and one Br(1) atom to form distorted PbCo3PbBr trigonal bipyramids that share corners with six equivalent Pb(2)Co3PbBr trigonal bipyramids,  a cornercorner with one Co(1)Pb4 trigonal pyramid, corners with three equivalent Br(1)Pb4 trigonal pyramids, and edges with three equivalent Pb(1)CoPbBr3 trigonal bipyramids. The Pb(2)-Br(1) bond length is 2.12 Å. Br(1) is bonded to one Pb(2) and three equivalent Pb(1) atoms to form BrPb4 trigonal pyramids that share  a cornercorner with one Pb(1)CoPbBr3 trigonal bipyramid, corners with three equivalent Pb(2)Co3PbBr trigonal bipyramids, corners with six equivalent Br(1)Pb4 trigonal pyramids, and edges with three equivalent Co(1)Pb4 trigonal pyramids.