For each atom in your input model the file should contain a record as defined below.
1 - 10 | May be used for atom name | Format: 10X |
11 - 20 | FI Table number belonging to this atom | Format: F10.0 |
21 - 30 | X, the fractional x-coordinate | Format: F10.3 |
31 - 40 | Y, the fractional y-coordinate | Format: F10.3 |
41 - 50 | Z, the fractional z-coordinate | Format: F10.3 |
Note: The records specify the format of the code.pek file, needed if you want to run autofour with a model found NOT using Crunch. Pay attention to the parameter FI, its value should tally with the input you specified in your file code.crysin. For instance, you found a Cl-atom and you would like to use this to find the other atoms. You specified Cl as the second atomic type in your crysin file. Use FI=2.0 in this case.