As you wrote, the position Pb/Rb (8k) is an averaged postion of mixed Pb
and Rb occupation due to disorder.
In a simulation, you cannot have "mixed positions (or high symmetry, but
you must lower the symmetry.
To create such a structure, enter all position as usually, but for the
mixed Pb/Rb
Dear experts,
I was trying to generate the structure for Rb6Pb5Cl16. It consists of
atoms (multiplicity wyckoff letter) Rb1 (4h), Rb2 (4g), Rb3 (2a), Pb1 (4e),
Pb/Rb (8k), Cl1 (16l), Cl2 (8j), Cl3 (4g), Cl4 (4f) and space group is
P4/mbm. If I generate this structure with this information I am ge
2 matches
Mail list logo