TITLE Ammonium bitartrate C4H5O6, NH4
WAVE X_MO                                ! radiation
CELL 7.641 7.767 11.033                  ! cell parameters (only 3 parameters for orthorhombic cell)
ZUNIT 4                                  ! number of formula units
CHEM C4 H9 N1 O6                         ! molecular formula
SIZE 0.1 0.2 0.3                         ! crystal size
MU                                       ! absorption coef. calculation