shelxc inhouse <<EOF
cell 1.54178 65.73 65.73 47.16 90 90 90
spag P43212
sad unmerged17 
sfac S 
find 6 
dsul 6
shel 99 2.4
mind -3.5 3
ntry 500
EOF
shelxd inhouse_fa
shelxe inhouse inhouse_fa -s0.5 -m30 -e1 -h -b
shelxe inhouse inhouse_fa -s0.5 -m30 -e1 -h -b -i

