2. Check the completeness and correctness of the imported structure data. Note,
that fractional coordinates for special positions such as 1/3 and 2/3 (see Zincite
and Brucite) must be provided in form of an equation, and not with re-occuring
digits such as 0.3333 and 0.6667 as given in the CIF files.
Hint! Fractional coordinates for special positions such as 1/3, 1/6, etc. are
expected in the form of an equation such as
= 1/3, =1/6, etc. in the Codes page,
instead of values with re-occuring digits such as
0.3333..., 0.1666..., etc. in the Values page.
The correct parameter value will be calculated automatically from the
equation and displayed in blue color.
Not adhering to this convention may lead to severely wrong
refinement results!