the one called harker.py is the program itself. You can execute it with just typing:

python harker.py

and answer with the desired space group the next question. If you want to print out the output, you can do it first to a file with

python harker.py >harker.vectors.for.my.space.group

and then type the space group (no prompt will appear)

the file of name nsp.gr has the symmetry information for the space groups. NOT ALL THE SPACE GROUPS ARE THERE AT PRESENT (I just have some space groups I needed, so the user must need to edit it and add is desired space group. The format is as follows:

each symmetry operation is coded as rotation (9 numbers) and translation (3 numbers) matrices:

x,y,z is 12 0 0 0 12 0 0 0 12 0 0 0

The numbers are always twelths to make all the operations integer ones with no lost of precission. So the 1/3 translation must be coded as 4 and 2 will become 24.

- Each symmetry matrix is coded in one record of the file.
- The unitary symmetry operation (x,y,z or 12 0 0 0 12 0 0 0 12 0 0 0) is not need.
- The first record for each space group is has these fields (in free format separated by spaces, so do not use spaces in
the space group name):
- the name of the space group (remeber, no spaces), case sensitive, you can put whatever you want, so you can code different orientations or origin settings.
- the numebr of symmetry card for this space group MINUS the identity.
- the coded symmetry card coded as it was told before.

- The remainin records only have the symmetry card numbers