Fe3Pb4O8Br crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra and corners with four equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Pb(2) atoms to form a mixture of distorted corner and edge-sharing OFe2Pb2 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to one Fe(1), one Fe(2), and four equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Fe(2) and four equivalent Pb(1) atoms. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(2) atoms.
Fe3Pb4O8Br crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra and corners with four equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. The Fe(1)-O(2) bond length is 1.89 Å. All Fe(1)-O(1) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. Both Fe(2)-O(2) bond lengths are 2.12 Å. All Fe(2)-O(3) bond lengths are 1.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Pb(1)-O(2) bond lengths are 2.83 Å. All Pb(1)-O(3) bond lengths are 2.69 Å. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to four equivalent O(1) and four equivalent Br(1) atoms. All Pb(2)-O(1) bond lengths are 2.43 Å. All Pb(2)-Br(1) bond lengths are 3.41 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1) and two equivalent Pb(2) atoms to form a mixture of distorted corner and edge-sharing OFe2Pb2 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to one Fe(1), one Fe(2), and four equivalent Pb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Fe(2) and four equivalent Pb(1) atoms. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Pb(2) atoms.