shelxc thau <<EOF
CELL 58.036 58.036 151.29 90 90 90
SAD thau-nat.hkl
SPAG P41212 
FIND 9
DSUL 8
MIND -3.5
NTRY 100
EOF
shelxd thau_fa
shelxe thau thau_fa -h -s0.5 -m20
shelxe thau thau_fa -h -s0.5 -m20 -i
