With the data that you have you get

MoC and not Mo2C

you need

Mo 1/3 2/3 1/4

C 0 0 0

the other two positions in SG 194 are generated automatically

________________________________
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora 
<delam...@unam.mx>
Enviado: sábado, 3 de septiembre de 2016 08:58:00 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Fwd: Error in dstart


Put this data in

Struct Gen

the angles are; 90, 90, 120

I think that everything should go easily

________________________________
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Shakeel Khandy 
<shakeelkhand...@gmail.com>
Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Fwd: Error in dstart

Dear Sir,

please help me to genetae the exact structure. And explain that how can i 
generate the structure of Mo2C with following experimental details
Crystal structure   Hexagonal
Space group P63/mmc
Group No (194)
At Positions
2Mo in X    Y       Z
          1/3   2/3    1/4
          2/3   1/3     3/4


C in 1(c) in 2(a)    X   Y   Z
--                        0    0   0
                          0     0    1/2

a=b= 3.01234
c=       4.74148

With Regards
Shakeel





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--
"Dare to breach the surface and sink."
Shakeel Ahmad Khandy
Condensed Matter Theory Group,
School of Studies in Physics,
Jiwaji University, Gwalior, (M.P)
INDIA-474011

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