02.12.2015 11:20, Dr. K. C. Bhamu wrote:
The Sc atom should be bonded only with O but when I see by repetition of
unit cell in X and Y-direction I saw that Sc atom is also bonded by
surrounding Sc. So it make me in doubt that whether the structure is
fine or there is any mistake in strut file.

When you start working with unknown compound you are to find structural parameters, and, among others, there should be information on environment of all atoms and distances to neighbors. You should compare this with the output of program nn.
The environments should be the same, the distances should be rather close.

Best wishes
  Lyudmila Dobysheva
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