[Wien] Problem with Zr2Ni7 NN.

[Sanjeev K. Srivastava]

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" <gsabo at 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.

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-- 
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)
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