【答案】应助回帖

4楼: Originally posted by theallz at 2011-09-22 14:00:29
1. 建立一个xsd文档，然后选择Build -> Crystals -> Build crystal -> Lattice Parameters -> a,b,c(要求远大于分子尺寸)
2. 选择Display Style -> Lattice -> Original
3. 将优化好的结构复制，粘贴到xsd文档中 ...