#!/bin/sh
#echo the xyz information fo the outfile $1
s=`grep -n "Standard orientation:" $1|tail -1|cut -d: -f1`
begin=$((s+5))
for end in `grep -n -e "----------------" $1|cut -d: -f1`
do
  if [ $end -gt $begin ]
  then 
      break
  fi
done
end=$((end-1))

awk '
NR=='$begin',NR=='$end'\
{
symbol=get_symbol($2);
printf("%s\t%f  %f  %f\n",symbol,$4,$5,$6);
}

function get_symbol(number) {
  if(number==1) return "H";
  else if(number==6) return "C";
  else if(number==8) return "O";
  else if(number==7) return "N";
  else if(number==16) return "S";
  else return "X";
}
' $1

