CheckCIF-PLAT121-129

PLAT121 Type_1 Test for valid _symmetry_space_group_name_H-M

Symmetry in the CIF should be provided both explicitly with a _symmetry_equiv_pos_as_xyz loop and implicitly with _symmetry_space_group_name_H-M. Test for valid _symmetry_space_group_name_H-M symbol.

(http://journals.iucr.org/services/cif/checking/PLAT121.html)

警示原因：_symmetry_space_group_name_H-M项下空间群格式不正确或未给出。

解决策略：一般不会发生，重新精修生成CIF文件即可。

PLAT122 Type_1 Test for ? _symmetry_space_group_name_H-M

Symmetry in the CIF should be provided both explicitly with a _symmetry_equiv_pos_as_xyz loop and implicitly with _symmetry_space_group_name_H-M. Test for missing (i.e. ?) _symmetry_space_group_name_H-M symbol.

(http://journals.iucr.org/services/cif/checking/PLAT122.html)

例：PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ?

警示原因：“_symmetry_space_group_name_H-M”项无内容或者缺失。

解决策略：一般不会发生，重新精修生成CIF文件即可。在ins或是res中找，TITL一栏就是空间群名称，一般没有做过空间群的转换，这里就是了。最保险的方法是在生成的checkcif页面上就有，例如Space group C2/m。

PLAT123 Type_1 Test for Interpretable Space Group Symmetry

Symmetry in the CIF should be provided in the CIF both explicitly with a _symmetry_equiv_pos_as_xyz loop and implicitly with _symmetry_space_group_name_H-M or _symmetry_space_group_name_H-M_alt. Test for uninterpretable or inconsistent Space group information.

(http://journals.iucr.org/services/cif/checking/PLAT123.html)

警示原因：_symmetry_space_group_name_H-M项中的空间群无法解释。

解决策略：一般不会发生，重新精修生成CIF文件即可。

PLAT124 Type_1 Test for _symmetry_equiv_pos_as_xyz present

Symmetry in the CIF should be provided in the CIF both explicitly with a _symmetry_equiv_pos_as_xyz loop and implicitly with _symmetry_space_group_name_H-M. Test for uninterpretable or absent explicit symmetry records

(http://journals.iucr.org/services/cif/checking/PLAT124.html)

警示原因：_symmetry_equiv_pos_as_xyz项缺失或者无法理解。

解决策略：一般不会发生，重新精修生成CIF文件即可。

PLAT125 Type_4 Test for ? _symmetry_space_group_name_Hall

Optionally specify the Hall symbol. The Hall symbol provides an unambiguous definition of the space-group symmetry where the Hermann- Mauguin symbol leaves room for alternative choices of the origin. E.g. for space-group P21, the screw axis is in general taken to coincide with the b-axis. However, sometimes it is chosen to be shifted by 1/4 in the c-axis direction to bring out the relation with P21/c. The Hall symbols will be 'P 2yb' and 'P 2ybc' respectively.

Refer to: S. R. Hall, Space Group Notation with an Explicit Origin; Acta Cryst. (1981), A37, 517-525. or: http://www.kristall.ethz.ch/LFK/software/sginfo/hall_symbols.html

(http://journals.iucr.org/services/cif/checking/PLAT125.html)

例：PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?

警示原因：_symmetry_space_group_name_Hall缺失。

解决策略：一般不会发生，重新精修生成CIF文件即可。

PLAT126 Type_1 Test for _symmetry_space_group_name_Hall error

The reported Hall-symbol is found to be in error or uninterpretable.

Refer to: S.R.Hall, Space Group Notation with an Explicit Origin; Acta Cryst. (1981), A37, 517-525.

     or: http://www.kristall.ethz.ch/LFK/software/sginfo/hall_symbols.html

(http://journals.iucr.org/services/cif/checking/PLAT126.html)

警示原因：_symmetry_space_group_name_Hall项中的内容不是正确的空间群。

解决策略：一般不会发生，重新精修生成CIF文件即可。

PLAT127 Type_1 Test for _symmetry_space_group_name_Hall consistency

The reported Hall-symbol is found to be inconsistent with the one derived from the explicit symmetry operations. Alternatively, no Hall-symbol could be derived by PLATON for the explicit set of symmetry operations. This may be the case when an unusual origin is chosen.

Refer to: S.R.Hall, Space Group Notation with an Explicit Origin; Acta Cryst. (1981), A37, 517-525.

     or: http://www.kristall.ethz.ch/LFK/software/sginfo/hall_symbols.html

(http://journals.iucr.org/services/cif/checking/PLAT127.html)

警示原因：_symmetry_space_group_name_Hall和_symmetry_equiv_pos_as_xyz项中给出的对称操作不一致。

解决策略：一般不会发生，重新精修生成CIF文件即可。

PLAT128 Type_4 Test for non-standard space_group settings

P21/n and I2/a etc. settings are often preferred over P21/c and C2/c when that leads to a closer to 90 degrees beta angle. Standard choice of origin is to be preferred. A non-standard origin choice might be useful for for the comparison of related structures.

(http://journals.iucr.org/services/cif/checking/PLAT128.html)

例：PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n

警示原因：空间群可以转换为其他取向不同的空间群。

解决策略：一般不需更改。若想转换，则使用XPREP软件中矩阵转换功能进行转换。

PLAT129 Type_4 Test for unusual non-standard Space group name

The reported space-group name is unusual.

(http://journals.iucr.org/services/cif/checking/PLAT129.html)

警示原因：CIF中报道的空间非正常。

解决策略：一般不会发生，重新精修生成CIF文件即可。