TITLE s92 input file for XPREP SOURCE Mo 0.71073 CHEM C12 H17 N2 P F6 CELL 10.57010 11.05310 11.76990 88.0650 89.0739 88.7573 CELLSD 0.00029 0.00029 0.00029 0.0015 0.0016 0.0016