I do not know whether your structure was right or not unless you provide the data base of MoSi. However, you can determine the strcutre by CELL_PARAMETER and ATOMIC_POSITIONS, which can be obtained by the utility, spacegroup, in ELK/Exciting code according ICSD.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-28 14:27:48,"amar shugani" <amar.shugani at gmail.com> wrote: Respected sir, my compound is molybdenum disilicide .when i am putting ibrav no. 7 correct structure is not forming when i am giving 6 structure is same as given on crystal structure site but MoSi2 is bct for which ibrav no. is 7 sir,guide me about this and tell me whether my input file and structure is correct or not -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110928/c5f19f84/attachment.htm