Under certain conditions the user may supply the crystal data manually at the terminal.
When during the crystal structure analysis you wish to alter the cell contents or the spacegroup, it is necessary to rerun program CRYSDA (input either the altered CRYSIN file, or the original CRYSDA file and you will be asked to change the data).
The CRYSIN file contains the following records, each record containing a
keyword followed by data:
CRYSIN CCODE (header) TITLE any user supplied information (to be printed) CELL a b c alpha beta gamma (Angstrom, degree) CELLSD esd's (six numbers) SPGR e.g. P 1 or P -1 or P 21 21 21 or R -3 (different axial directions are separated by blank(s)) FORMUL At1 Nr1 At2 Nr2 At3 Nr3 ...... (continue if needed:) At6 Nr6 At7 Nr7 At8 Nr8 ...... (max 10 kinds of atoms) (Ati = chemical symbol, Nri = number of atoms Ati) (e.g. soda Na2CO3.10H2O: FORMUL NA 2 C 1 O 3 H 20 O 10) Z number of FORMUL units per cell ( Note: cell contents = Z * FORMUL) WAVE Cu or Mo or Fe or Ag or Cr END