小中大,即便是最新的pdf,也并非所有卡片都带cif。
据我所知,新pdf4库中,前缀是01,02,03,04的具有较多结构信息。
具体的五种前缀含义列举如下:
00-Derived from powder diffraction data, historically compiled by the ICDD
01-Data derived from ICSD single crystal data, calculated and standardized by ICDD
02-Data derived from CSD single crystal data, calculated and standardized by ICDD
03-Data derived from NIST references, calculated and standardized by ICDD
04-Data derived from LPF single crystal data, calculated and standardized by ICDD