$filetype CrystalStructure $structureDesc Sn structure , this best fits the indexation. Tin does have a lot reflections!! -Wenjun $latticeParameters { 0.58318, 0.58318, 0.31819, 90, 90, 90 } $lengthUnit nm // length unit for lattice constants a,b,c $SpaceGroup 141 // Space Group number from International Tables $AtomDesctiption1 {Cu001 0.5 0.5 0 1}