PaFe3 crystallizes in the hexagonal P6_3/mmc space group. Pa(1) is bonded to twelve Fe(1,1,1) atoms to form PaFe12 cuboctahedra that share corners with six equivalent Pa(1)Fe12 cuboctahedra; corners with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with eighteen Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with eight equivalent Pa(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. In the second Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra.
PaFe3 crystallizes in the hexagonal P6_3/mmc space group. Pa(1) is bonded to twelve Fe(1,1,1) atoms to form PaFe12 cuboctahedra that share corners with six equivalent Pa(1)Fe12 cuboctahedra; corners with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with eighteen Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with eight equivalent Pa(1)Fe12 cuboctahedra; and faces with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.92 Å) Pa(1)-Fe(1,1,1) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. There are a spread of Fe(1)-Fe(1,1,1) bond distances ranging from 2.50-2.83 Å. In the second Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra. Both Fe(1)-Fe(1) bond lengths are 2.83 Å. In the third Fe site, Fe(1) is bonded to four equivalent Pa(1) and eight Fe(1,1) atoms to form distorted FePa4Fe8 cuboctahedra that share corners with four equivalent Pa(1)Fe12 cuboctahedra; corners with fourteen Fe(1,1,1)Pa4Fe8 cuboctahedra; edges with six equivalent Pa(1)Fe12 cuboctahedra; edges with twelve Fe(1,1)Pa4Fe8 cuboctahedra; faces with four equivalent Pa(1)Fe12 cuboctahedra; and faces with sixteen Fe(1,1,1)Pa4Fe8 cuboctahedra.