Skip to content

Commit

Permalink
Changes from paragraph 7 of approved updates. (#56)
Browse files Browse the repository at this point in the history 
Note changes to delimiters in examples compared to document.

Co-authored-by: James.Hester <jxh@ansto.gov.au>
  • Loading branch information
@jamesrhester
jamesrhester and James.Hester authored Dec 1, 2023
1 parent 9251cfa commit 36bc784
Showing 1 changed file with 61 additions and 16 deletions.
77 changes: 61 additions & 16 deletions cif_mag.dic
View file
Original file line number Diff line number Diff line change
Expand Up @@ -3158,14 +3158,45 @@ save_
save_space_group_magn.ssg_number

_definition.id '_space_group_magn.ssg_number'
_definition.update 2016-10-10
_definition.update 2023-06-01
_description.text
;
The Belov-Neronova-Smirnova (BNS) number for a magnetic
superspace group. This tag is being held in reserve until a
future numbering scheme is approved.
The magnetic superspace group (MSSG) number has six parts,
separated by periods:
(1-4) the four parts of the superspace group (SSG) number of its
family superspace group (FSSG) or maximal superspace subgroup (XSSG),
(5) the letter ‘m’ followed by the second part of the BNS number
of its basic magnetic space group (BMSG), and
(6) an integer that enumerates the MSSGs derived from the same
combination of BMSG and FSSG/XSSG.

The SSG number has four parts, separated by periods:
(1) the space group number of its basic space group (BSG) from
the International Tables for Crystallography Vol. A (2016),
(2) the number d of independent incommensurate modulations,
(3) an integer specifying the (3+d)D Bravais class, and
(4) an integer that enumerates SSGs that share the same BSG
and same number d of independent modulations.

The BNS number of the BMSG has two parts, separated by a period:
(1) the SG number of its FSG/XSG, and
(2) an integer that enumerates distinct MSGs of the same crystal system,
which was tabulated by Stokes and Campbell (2022).

Because it is common to employ a user-defined superspace setting for an
MSSG, it is strongly recommended that the MSSG number be accompanied by
the transformation to the standard MSSG setting of Stokes and Campbell
(2022), which is specified with
_space_group_magn_ssg_transforms.Pp_superspace.

Analogous tags: msCIF:_space_group.ssg_number

Ref:
ISO-MAG tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.
ISO(3+d)D tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.
H.T. Stokes, B.J. Campbell, and S. van Smaalen, Acta Cryst. A67,
45–55 (2011).
H.T. Stokes and B.J. Campbell, Acta Cryst. A 78, 364-370 (2022).
;
_name.category_id space_group_magn
_name.object_id ssg_number
Expand All @@ -3174,6 +3205,17 @@ save_space_group_magn.ssg_number
_type.container Single
_type.contents Text

loop_
_description_example.case
_description_example.detail
47.1.9.3.m249.1 "Pmmm.1(0,0,g)ss0 SSG = 47.1.9.3, BMSG = 47.249"
47.1.9.3.m250.1' "Pmmm.1'(0,0,g)ss00 SSG = 47.1.9.3, BMSG = 47.250"
47.1.9.3.m250.2 "Pmmm.1'(0,0,g)ss0s SSG = 47.1.9.3, BMSG = 47.250"
47.1.9.3.m252.1 "Pm'm'm(0,0,g)ss0 SSG = 47.1.9.3, BMSG = 47.252"
47.1.9.3.m254.1 "Pmmm.1'_a(0,0,g)ss00 SSG = 47.1.9.3, BMSG = 47.254"
47.1.9.3.m254.2 "Pmmm.1'_c(0,0,g)ss00 SSG = 47.1.9.3, BMSG = 47.254"
47.1.9.3.m254.3 "Pmmm.1'_a(0,0,g)ss0s SSG = 47.1.9.3, BMSG = 47.254"

save_

save_space_group_magn.transform_bns_pp
Expand Down Expand Up @@ -3438,7 +3480,7 @@ save_
save_space_group_magn_ssg_transforms.source

_definition.id '_space_group_magn_ssg_transforms.source'
_definition.update 2016-06-21
_definition.update 2023-06-01
_description.text
;
A string that describes the source of a reference setting for the
Expand All @@ -3450,6 +3492,7 @@ save_space_group_magn_ssg_transforms.source
http://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H.T.
Stokes and B.J. Campbell at http://iso.byu.edu.
ISO(3+d)D tables of H.T. Stokes and B.J. Campbell at http://iso.byu.edu.
H.T. Stokes and B.J. Campbell, Acta Cryst. A 78, 364-370 (2022).
;
_name.category_id space_group_magn_ssg_transforms
_name.object_id source
Expand All @@ -3460,17 +3503,19 @@ save_space_group_magn_ssg_transforms.source
_enumeration_set.state ISO(3+d)D-MAG
_enumeration_set.detail
;
This superspace transformation simultaneously takes the setting of the
basic magnetic space group (BMSG) to the setting of the corresponding entry
in the ISO-MAG tables, and takes the setting of the derived non-magnetic
superspace group (DNMSG) to within a purely external operation of the
setting of the corresponding entry in the ISO(3+d)D tables. The external
components of this superspace transformation are those that take the
setting of the BMSG to the setting of the corresponding entry in the
ISO-MAG tables, while the internal components are those of the
transformation that takes the setting of the DNMSG to the setting of the
corresponding superspace group in the ISO(3+d)D tables. Such a
transformation is unique for any setting of a magnetic superspace group.
For any magnetic superspace group (MSSG), as enumerated by Stokes and
Campbell (2022), this superspace transformation simultaneously takes the
setting of the basic magnetic space group (BMSG) to the setting of the
corresponding entry in the ISO-MAG tables, and takes the setting of its
family superspace group (FSSG) or maximal superspace subgroup (XSSG) to
within a purely external operation of the setting of the corresponding
entry in the ISO(3+d)D tables. The external components of this superspace
transformation are those that take the setting of the BMSG to the setting
of the corresponding entry in the ISO-MAG tables, while the internal
components are those of the transformation that takes the setting of the
FSSG/XSSG to the setting of the corresponding superspace group in the
ISO(3+d)D tables. Such a transformation is unique for any setting of a
magnetic superspace group.
;

save_
Expand Down

0 comments on commit 36bc784

Please sign in to comment.