TITL SDEMO1 - HEAVY ATOM EXAMPLE
CELL  0.71073   23.3019    8.2587   16.8712    90.000   115.699    90.000
ZERR 1           0.0016    0.0008    0.0018     0.000     0.007     0.000
SFAC  C  H  N  PD
UNIT   13  24  2   1
HKLF 4