PROC-NAME: SYMMG02 Type_1

PURPOSE: To check that the _symmetry_space_group_name_H-M given is consistent with the _symmetry_equiv_pos_as_xyz if given.

PROCEDURE:

(1). Search the symmap file to produce a Hall symbol from the H-M symbol. Generate the xyz from this and convert back into a H-M symbol via the Hall symbol and symmap file.

(2). Generate a H-M symbol from the xyz via the Hall symbol and symmap file.

(3). xcheck the H-M symbols generated from (1) and (2).

SUMMARY:

h-m --> (symmap) --> hall --> xyz --> hall --> (symmap) --> h-m

hall --> xyz --> hall --> (symmap) --> h-m

xyz --> hall --> (symmap) --> h-m

IF h-m and hall are inconsistent issue ALERT A

?? "Alert A The _symmetry_equiv_pos_as_xyz values are in consistent with the H-M symbol given"

IF the number of _symmetry_equiv_pos_as_xyz positions does not match the number expected for the given space group issue ALERT A

?? "Alert A The number of _symmetry_equiv_pos_as_xyz positions in the CIF does not match the number expected for this space group"

IF _symmetry_equiv_pos_as_xyz loop is not present issue ALERT A

?? "Alert A _symmetry_equiv_pos_as_xyz not in the CIF"

IF _symmetry_equiv_pos_as_xyz loop is incorrectly formatted issue ALERT B

with an appropriate message, e.g.

?? "Alert B The denominator for a fractional translation has been omitted."

?? "Alert B More than one identity symop (x,y,z) detected."

etc,.....

The space group symbol given under _symmetry_space_group_name_H-M cannot be matched with the space group symmetry operators given under _symmetry_equiv_pos_as_xyz.

Check that you have fully and correctly specified and formatted both _symmetry_space_group_name_H-M and _symmetry_equiv_pos_as_xyz and that they both refer to the SAME space group and the SAME setting of the axes.

_symmetry_equiv_pos_as_xyz must include ALL symmetry operators for the space group concerned, including the identity x,y,z, all those related by a centre of inversion and all those related by a non-primitive lattice operation.

Example:

loop_

??_symmetry_equiv_pos_as_xyz

?? 'x, y, z'

?? '-x, y+1/2, -z+1/2'

?? '-x, -y, -z'

?? 'x, -y+1/2, z+1/2'

The space group symbol must not include subscript formatting or parentheses. You must leave spaces between symbols referring to different axes.

Examples for _symmetry_space_group_name_H-M:

Correct? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ???Incorrect

'P 21 21 21'? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ??'P2~1~2~1~2~1~' or 'P212121'

'P 1 21/c 1' ['P21/c' ? allowed, but not strictly correct]? ? ???'P2(1)/c'

'P 2/n 2/n 2/n (origin at ? -1)'

'R -3 2/m'

Note that the H-M symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used always supply the FULL symbol from International Tables for Crystallography, Vol. A (1992) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol specify the _symmetry_equiv_pos_as_xyz *_Hall data items as well.

(http://journals.iucr.org/services/cif/checking/SYMMG_02.html)

例：SYMMG02_ALERT_1_A The _symmetry_equiv_pos_as_xyz values are inconsistent with the H-M symbol given

From the CIF: _symmetry_equiv_pos_as_xyz

x, y, z

x+1/2, y+1/2, z

-x, -y, -z

-x+1/2, -y+1/2, -z

These symops generate the Hall space group symbol -c_1

From the CIF: _symmetry_space_group_name_H-M cc

From the xyz: _symmetry_space_group_name_H-M c_-1

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(cè)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(cè)得到的正確空間群填入CIF中即可。