Dear Gavin Thank you very much for the exact help. And thanks also to all who responded.
Best regards Sanjeev ----- Original Message ----- From: "Gavin Abo" <gs...@crimson.ua.edu> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Sent: Tuesday, October 16, 2012 4:55:36 PM Subject: Re: [Wien] Problem with Zr2Ni7 NN. From the article: http://dx.doi.org/10.1107/S0567740872004649 The lattice constants and atomic positions of Zr2Ni7 in C2/m space group are: # Comments start with # # Space Group ITA number 12 # Lattice parameters 4.698 8.235 12.193 90 95.83 90 # Number of independent atoms in the asymmetric unit 6 # [atom type] [number] [WP] [x] [y] [z] Zr 1 4i 0.2115 0 0.6133 Zr 2 4i 0.2695 0 0.8840 Ni 3 4i 0.2561 0 0.2460 Ni 4 8j 0.2075 0.1625 0.0762 Ni 5 8j 0.2974 0.1679 0.4208 Ni 6 8j 0.5033 0.2464 0.2507 Copying and pasting this into the box at: http://www.cryst.ehu.es/cryst/setstru.html Then, clicking "Transform Structure", select "C 1 2/m 1" for initial and "B 1 1 2/m" for final, and click "Transform". Copy and paste the values into StructGen and use the "12_B2/m" spacegroup. _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Sanjeev Kumar Srivastava Assistant Professor Department of Physics Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 -------------------------------------------