There is a confusion in the Wyckoff position of the Y and Z element, different literatures have contradicting description of the Wyckoff position. Kindly help me out with this.
Mikhail Kendin
The coordinates of an atom in the specific structure depend on the choice of the coordinate center, which is sometimes ambiguous (e.g., in monoclinic systems, a half-integer translation of the coordinate center is possible).
Could you provide some crystallographic information or a CIF file for some members of the X2YZ family? Some illustration is required to resolve the confusion
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Abegail Yimchunger
Article First-principles investigation of the structure, stability, ...
In this paper, the Y atom(purple) is occupying the (1/2,1/2,1/2) Wyckoff position, and the Z atom(green) is occupying the (0,0,0) position. However, in some other papers, it's the vice-versa.It's true it may depend on the coordinate center. Thank you Mikhail Kendin
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