谢谢大陆老师的解答。上述问题主要来源于文献中的一段话:The diffraction data has been deliberately concatenated, generally meaning that refinement of atomic co-ordinates and thermals should not be performed. In this case, while the unit cell can be refined, you have to obtain reliable atomic coordinate, thermal and occupancy information. If this is not valid for your sample, it can add extra systematic errors to the result. 文献见附件section11。