Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(5) and three equivalent O(6) atoms. P(1) is bonded to one O(2) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. S(1) is bonded to one O(1) and three equivalent O(3) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(2) atom.
Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 1.99 Å. Both Fe(1)-O(5) bond lengths are 2.04 Å. Both Fe(1)-O(6) bond lengths are 2.02 Å. Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(5) and three equivalent O(6) atoms. All Pb(1)-O(5) bond lengths are 2.70 Å. All Pb(1)-O(6) bond lengths are 2.81 Å. P(1) is bonded to one O(2) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The P(1)-O(2) bond length is 1.54 Å. All P(1)-O(4) bond lengths are 1.57 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 1.00 Å. S(1) is bonded to one O(1) and three equivalent O(3) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. The S(1)-O(1) bond length is 1.48 Å. All S(1)-O(3) bond lengths are 1.50 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(2) atom.