CheckCIF-SYMMS01

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：出现这个警告是因为报道的空间群与检测的空间群不一致。原因可能是解析时做过空间群变换，而填写的时候是直接从PCF文件中复制到CIF文件中的。PCF文件是变换空间群之前的信息。

解决策略：将检测得到的正确空间群填入CIF中即可。