wycked

WYCKoff position EDitor, by Axel van de Walle
Syntax:
  wycked spcgrp [-r] list_of_wyckoff_position_letter_without_seperators [species1:species2:...]
The output is meant to first be edited to set the free parameters a,b,c,alpha,beta,gamma,x,y,z,etc
in each of the lines starting with #const 
and processed by sspp to create a valid ATAT structure file.
 If the -r option is specified, then:
   the structure is relaxed using a soft-sphere model (of radius 1.5 A) by invoking the GULP code
   (multiple times (10) with randomized initial positions).
   In that case, you can also specify a colon-separated list of species that will populate each 
                     wyckoff position.
   Also, the structure will be isotropically re-scaled so that the nearest neighbor distance are 
                     consistent
   with atom radii from the atat/data/radii.in file.

ACKNOWLEDGEMENTS
This code makes use of a Wyckoff position database downloaded from the Bilbao Crystallographic 
                     Server
at http://www.cryst.ehu.es/
Accordingly, if you use this code, you should cite, in addition to the usual ATAT citations,
the following papers:
  M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor, A. Kirov
      "Crystallography online: Bilbao Crystallographic Server" 
      Bulg. Chem. Commun. 43(2) 183-197 (2011).
  M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga,
  A. Kirov and H. Wondratschek,
      "Bilbao Crystallographic Server I: Databases and crystallographic computing programs" 
      Z. Krist. 221, 1, 15-27 (2006). doi:10.1524/zkri.2006.221.1.15 
  M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato and H. Wondratschek
      "Bilbao Crystallographic Server II: Representations of crystallographic point groups and
      space groups", Acta Cryst. A62, 115-128 (2006). doi:10.1107/S0108767305040286 
If you use the -r option, you should also acknowledge the GULP code:
  "GULP - a computer program for the symmetry adapted simulation of solids", J.D. Gale, JCS Faraday 
                     Trans., 93, 629 (1997)
  "The General Utility Lattice Program", J.D. Gale and A.L. Rohl, Mol. Simul., 29, 291-341 (2003)
  "GULP: Capabilities and prospects", J.D. Gale, Z. Krist., 220, 552-554 (2005)