Chapter 3: Data Input
At present data is read from CRYSTALS generated LIST5 files and CSSR files.
These files do not contain information on the dimensions of the unit
cell. It is therefore necessary to use CELL to enter this information
prior to the reading of the list 5 file.
INPUT CELL a b c alpha beta gamma
ie we require six arguments - cell dimensions in angstroms and angles in degrees. Their values are assigned as shown above.
LIST5 This command requires as its argument the name of the file that contains the atomic coordinates. The syntax is :-
NB The LIST5 command will not be accepted without the previous command CELL.
CSSR files are input by using INPUT CSSR. As with LIST5 files above it is advisable to input the symmetry information before inputting the atomic coordinates.
Related commands : OBEY, OUTPUT