PROC-NAME: SYMMS01 Type_1

PURPOSE: To check that the _symmetry_cell_setting matches one of the keywords.

CHECKLIST:

triclinic

monoclinic

orthorhombic

tetragonal

rhombohedral

trigonal

hexagonal

cubic

Otherwise issue ALERT B

?? "Alert B The _symmetry_cell_setting doesn't match one of the standard keywords"

_symmetry_cell_setting must ONLY be one of the following keywords (do not add extra text to this field - e.g. 'monoclinic C-centred' or 'rhombohedral - hexagonal setting' are incorrect):

triclinic

monoclinic

orthorhombic

tetragonal

rhombohedral

trigonal

hexagonal

cubic

(http://journals.iucr.org/services/cif/checking/SYMMS_01.html)

例：SYMM001_ALERT_1_A? _symmetry_cell_setting is missing

?????? ?????The cell setting should be one of the following

??????????? *? triclinic

??????????? *? monoclinic

??????????? *? orthorhombic

??????????? *? tetragonal

???? ???????*? rhombohedral

??????????? *? trigonal

??????????? *? hexagonal

????? ??????* ?cubic

??????????? The following tests will not be performed.

??????????? SYMMS_01,SYMMS_02

警告原因：出現(xiàn)這個(gè)警告是因?yàn)閳?bào)道的空間群與檢測的空間群不一致。原因可能是解析時(shí)做過空間群變換，而填寫的時(shí)候是直接從PCF文件中復(fù)制到CIF文件中的。PCF文件是變換空間群之前的信息。

解決策略：將檢測得到的正確空間群填入CIF中即可。