[Wien] Diamond lattice

[Michael Frotscher]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hello, WIEN-ML

I'm currently trying to calculate substances that crystallize in the diamond 
lattice, but am having trouble with the structure. Entering that into WIEN 
should be fairly easy: give spacegroup 227, enter the lattice parameters and 
one atom at (0,0,0) and that should be it.

However, StructGen generates four positions for that atom (which is on a 
8a-Wyckoff position actually) with coordinates such as (0.25,0.25,0) for 
example, a position that is not occupied in the diamond lattice.

When displaying the structure with XCrysden, one can easily see that it is 
definitively not the diamond lattice. Even using the very unusual "cell 
choice 2" according to the intl. tables of crystallography did not change 
anything.

I have attached the .struct-file for your convenience.

Is it a bug or is it me that's missing something?

Sincerely,
- --
Michael Frotscher
Institute of Inorganic and Applied Chemistry
University of Hamburg, Germany
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.2.3 (GNU/Linux)

iD8DBQE/9Y0M/f+kgY+d9bQRAiFOAJ96A1sddIICxmi+GGYsk70+rp07QACg41KE
EdM6/Wnn//4MQ85IclkUqj4=
=d6F6
-----END PGP SIGNATURE-----
-------------- next part --------------
Diamond                                                     
F   LATTICE,NONEQUIV.ATOMS:  1227_Fd-3m                     
MODE OF CALC=RELA unit=ang 
  6.740883  6.740883  6.740883 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 0
ATOM   1:X= 0.00000000 Y=0.25000000 Z=0.25000000
ATOM   1:X= 0.25000000 Y=0.25000000 Z=0.00000000
ATOM   1:X= 0.25000000 Y=0.00000000 Z=0.25000000
C          NPT=  781  R0=0.00050000 RMT=    2.0000   Z:  6.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS