Ba3In2F12 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent F(1), two equivalent F(3), and eight equivalent F(2) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(2)F12 cuboctahedra, edges with five equivalent Ba(2)F12 cuboctahedra, edges with four equivalent In(1)F7 pentagonal bipyramids, and faces with two equivalent In(1)F7 pentagonal bipyramids. In(1) is bonded to one F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted InF7 pentagonal bipyramids that share edges with four equivalent Ba(2)F12 cuboctahedra,  an edgeedge with one In(1)F7 pentagonal bipyramid, and faces with two equivalent Ba(2)F12 cuboctahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(2) and one In(1) atom. In the second F site, F(2) is bonded to one Ba(1), two equivalent Ba(2), and one In(1) atom to form distorted FBa3In tetrahedra that share corners with four equivalent F(3)Ba2In2 tetrahedra, corners with fourteen equivalent F(2)Ba3In tetrahedra,  an edgeedge with one F(3)Ba2In2 tetrahedra, and edges with five equivalent F(2)Ba3In tetrahedra. In the third F site, F(3) is bonded to two equivalent Ba(2) and two equivalent In(1) atoms to form distorted FBa2In2 tetrahedra that share corners with sixteen equivalent F(2)Ba3In tetrahedra, edges with two equivalent F(3)Ba2In2 tetrahedra, and edges with four equivalent F(2)Ba3In tetrahedra.
Ba3In2F12 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to eight equivalent F(2) atoms. All Ba(1)-F(2) bond lengths are 2.67 Å. In the second Ba site, Ba(2) is bonded to two equivalent F(1), two equivalent F(3), and eight equivalent F(2) atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent Ba(2)F12 cuboctahedra, edges with five equivalent Ba(2)F12 cuboctahedra, edges with four equivalent In(1)F7 pentagonal bipyramids, and faces with two equivalent In(1)F7 pentagonal bipyramids. Both Ba(2)-F(1) bond lengths are 2.85 Å. Both Ba(2)-F(3) bond lengths are 2.90 Å. There are four shorter (2.79 Å) and four longer (2.91 Å) Ba(2)-F(2) bond lengths. In(1) is bonded to one F(1), two equivalent F(3), and four equivalent F(2) atoms to form distorted InF7 pentagonal bipyramids that share edges with four equivalent Ba(2)F12 cuboctahedra,  an edgeedge with one In(1)F7 pentagonal bipyramid, and faces with two equivalent Ba(2)F12 cuboctahedra. The In(1)-F(1) bond length is 2.17 Å. Both In(1)-F(3) bond lengths are 2.19 Å. All In(1)-F(2) bond lengths are 2.12 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(2) and one In(1) atom. In the second F site, F(2) is bonded to one Ba(1), two equivalent Ba(2), and one In(1) atom to form distorted FBa3In tetrahedra that share corners with four equivalent F(3)Ba2In2 tetrahedra, corners with fourteen equivalent F(2)Ba3In tetrahedra,  an edgeedge with one F(3)Ba2In2 tetrahedra, and edges with five equivalent F(2)Ba3In tetrahedra. In the third F site, F(3) is bonded to two equivalent Ba(2) and two equivalent In(1) atoms to form distorted FBa2In2 tetrahedra that share corners with sixteen equivalent F(2)Ba3In tetrahedra, edges with two equivalent F(3)Ba2In2 tetrahedra, and edges with four equivalent F(2)Ba3In tetrahedra.