From ebefe902ac06416bdab13d8a72c7a6160deb9fd2 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:13:43 +0800 Subject: [PATCH 01/12] add _space_group.reference_setting --- cif_core.dic | 297 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 297 insertions(+) diff --git a/cif_core.dic b/cif_core.dic index d648d17..9562c0a 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12476,6 +12476,303 @@ save_space_group.point_group_h-m save_ +save_space_group.reference_setting + + _definition.id '_space_group.reference_setting' + _definition.update 2026-07-10 + _description.text +; + The reference setting of a given space group is the setting + chosen by the International Union of Crystallography as a + unique setting to which other settings can be referred + using the transformation matrix column pair given in + _space_group.transform_Pp_abc and _space_group.transform_Qq_xyz. + + The settings are given in the enumeration list in the form + '_space_group.IT_number:_space_group.name_Hall'. The + space-group number defines the space-group type and the + Hall symbol specifies the symmetry generators referred to + the reference coordinate system. + + The 230 reference settings chosen are identical to the settings + listed in International Tables for Crystallography Volume A + (2002). For the space groups where more than one setting is + given in International Tables, the following choices have + been made. + + For monoclinic space groups: unique axis b and cell choice 1. + + For space groups with two origins: origin choice 2 (origin at + inversion centre, indicated by adding :2 to the Hermann-Mauguin + symbol in the enumeration list). + + For rhombohedral space groups: hexagonal axes (indicated by + adding :h to the Hermann-Mauguin symbol in the enumeration list). + + Based on the symmetry table of R. W. Grosse-Kunstleve, ETH, + Zurich. + + The enumeration list may be extracted from the dictionary + and stored as a separate CIF that can be referred to as + required. + + In the enumeration list, each reference setting is identified + by Schoenflies symbol and by the Hermann-Mauguin symbol, + augmented by :2 or :h suffixes as described above. + + Ref: International Tables for Crystallography (2002). Volume A, + Space-group symmetry, edited by Th. Hahn, 5th ed. + Dordrecht: Kluwer Academic Publishers. + + Grosse-Kunstleve, R. W. (2001). Xtal System of + Crystallographic Programs, System Documentation. + https://xtal.sourceforge.net/man/symmetry.html + (or follow links to Docs->Space-Group Symbols from + http://xtal.sourceforge.net). +; + _name.category_id space_group + _name.object_id reference_setting + _type.purpose Describe + _type.source Assigned + _type.container Single + _type.contents Text + + loop_ + _enumeration_set.state + _enumeration_set.detail + '001:P 1' 'C1.1 P 1' + '002:-P 1' 'Ci.1 P -1' + '003:P 2y' 'C2.1 P 1 2 1' + '004:P 2yb' 'C2.2 P 1 21 1' + '005:C 2y' 'C2.3 C 1 2 1' + '006:P -2y' 'Cs.1 P 1 m 1' + '007:P -2yc' 'Cs.2 P 1 c 1' + '008:C -2y' 'Cs.3 C 1 m 1' + '009:C -2yc' 'Cs.4 C 1 c 1' + '010:-P 2y' 'C2h.1 P 1 2/m 1' + '011:-P 2yb' 'C2h.2 P 1 21/m 1' + '012:-C 2y' 'C2h.3 C 1 2/m 1' + '013:-P 2yc' 'C2h.4 P 1 2/c 1' + '014:-P 2ybc' 'C2h.5 P 1 21/c 1' + '015:-C 2yc' 'C2h.6 C 1 2/c 1' + '016:P 2 2' 'D2.1 P 2 2 2' + '017:P 2c 2' 'D2.2 P 2 2 21' + '018:P 2 2ab' 'D2.3 P 21 21 2' + '019:P 2ac 2ab' 'D2.4 P 21 21 21' + '020:C 2c 2' 'D2.5 C 2 2 21' + '021:C 2 2' 'D2.6 C 2 2 2' + '022:F 2 2' 'D2.7 F 2 2 2' + '023:I 2 2' 'D2.8 I 2 2 2' + '024:I 2b 2c' 'D2.9 I 21 21 21' + '025:P 2 -2' 'C2v.1 P m m 2' + '026:P 2c -2' 'C2v.2 P m c 21' + '027:P 2 -2c' 'C2v.3 P c c 2' + '028:P 2 -2a' 'C2v.4 P m a 2' + '029:P 2c -2ac' 'C2v.5 P c a 21' + '030:P 2 -2bc' 'C2v.6 P n c 2' + '031:P 2ac -2' 'C2v.7 P m n 21' + '032:P 2 -2ab' 'C2v.8 P b a 2' + '033:P 2c -2n' 'C2v.9 P n a 21' + '034:P 2 -2n' 'C2v.10 P n n 2' + '035:C 2 -2' 'C2v.11 C m m 2' + '036:C 2c -2' 'C2v.12 C m c 21' + '037:C 2 -2c' 'C2v.13 C c c 2' + '038:A 2 -2' 'C2v.14 A m m 2' + '039:A 2 -2b' 'C2v.15 A e m 2' + '040:A 2 -2a' 'C2v.16 A m a 2' + '041:A 2 -2ab' 'C2v.17 A e a 2' + '042:F 2 -2' 'C2v.18 F m m 2' + '043:F 2 -2d' 'C2v.19 F d d 2' + '044:I 2 -2' 'C2v.20 I m m 2' + '045:I 2 -2c' 'C2v.21 I b a 2' + '046:I 2 -2a' 'C2v.22 I m a 2' + '047:-P 2 2' 'D2h.1 P m m m' + '048:-P 2ab 2bc' 'D2h.2 P n n n:2' + '049:-P 2 2c' 'D2h.3 P c c m' + '050:-P 2ab 2b' 'D2h.4 P b a n:2' + '051:-P 2a 2a' 'D2h.5 P m m a' + '052:-P 2a 2bc' 'D2h.6 P n n a' + '053:-P 2ac 2' 'D2h.7 P m n a' + '054:-P 2a 2ac' 'D2h.8 P c c a' + '055:-P 2 2ab' 'D2h.9 P b a m' + '056:-P 2ab 2ac' 'D2h.10 P c c n' + '057:-P 2c 2b' 'D2h.11 P b c m' + '058:-P 2 2n' 'D2h.12 P n n m' + '059:-P 2ab 2a' 'D2h.13 P m m n:2' + '060:-P 2n 2ab' 'D2h.14 P b c n' + '061:-P 2ac 2ab' 'D2h.15 P b c a' + '062:-P 2ac 2n' 'D2h.16 P n m a' + '063:-C 2c 2' 'D2h.17 C m c m' + '064:-C 2ac 2' 'D2h.18 C m c e' + '065:-C 2 2' 'D2h.19 C m m m' + '066:-C 2 2c' 'D2h.20 C c c m' + '067:-C 2a 2' 'D2h.21 C m m e' + '068:-C 2a 2ac' 'D2h.22 C c c e:2' + '069:-F 2 2' 'D2h.23 F m m m' + '070:-F 2uv 2vw' 'D2h.24 F d d d:2' + '071:-I 2 2' 'D2h.25 I m m m' + '072:-I 2 2c' 'D2h.26 I b a m' + '073:-I 2b 2c' 'D2h.27 I b c a' + '074:-I 2b 2' 'D2h.28 I m m a' + '075:P 4' 'C4.1 P 4' + '076:P 4w' 'C4.2 P 41' + '077:P 4c' 'C4.3 P 42' + '078:P 4cw' 'C4.4 P 43' + '079:I 4' 'C4.5 I 4' + '080:I 4bw' 'C4.6 I 41' + '081:P -4' 'S4.1 P -4' + '082:I -4' 'S4.2 I -4' + '083:-P 4' 'C4h.1 P 4/m' + '084:-P 4c' 'C4h.2 P 42/m' + '085:-P 4a' 'C4h.3 P 4/n:2' + '086:-P 4bc' 'C4h.4 P 42/n:2' + '087:-I 4' 'C4h.5 I 4/m' + '088:-I 4ad' 'C4h.6 I 41/a:2' + '089:P 4 2' 'D4.1 P 4 2 2' + '090:P 4ab 2ab' 'D4.2 P 4 21 2' + '091:P 4w 2c' 'D4.3 P 41 2 2' + '092:P 4abw 2nw' 'D4.4 P 41 21 2' + '093:P 4c 2' 'D4.5 P 42 2 2' + '094:P 4n 2n' 'D4.6 P 42 21 2' + '095:P 4cw 2c' 'D4.7 P 43 2 2' + '096:P 4nw 2abw' 'D4.8 P 43 21 2' + '097:I 4 2' 'D4.9 I 4 2 2' + '098:I 4bw 2bw' 'D4.10 I 41 2 2' + '099:P 4 -2' 'C4v.1 P 4 m m' + '100:P 4 -2ab' 'C4v.2 P 4 b m' + '101:P 4c -2c' 'C4v.3 P 42 c m' + '102:P 4n -2n' 'C4v.4 P 42 n m' + '103:P 4 -2c' 'C4v.5 P 4 c c' + '104:P 4 -2n' 'C4v.6 P 4 n c' + '105:P 4c -2' 'C4v.7 P 42 m c' + '106:P 4c -2ab' 'C4v.8 P 42 b c' + '107:I 4 -2' 'C4v.9 I 4 m m' + '108:I 4 -2c' 'C4v.10 I 4 c m' + '109:I 4bw -2' 'C4v.11 I 41 m d' + '110:I 4bw -2c' 'C4v.12 I 41 c d' + '111:P -4 2' 'D2d.1 P -4 2 m' + '112:P -4 2c' 'D2d.2 P -4 2 c' + '113:P -4 2ab' 'D2d.3 P -4 21 m' + '114:P -4 2n' 'D2d.4 P -4 21 c' + '115:P -4 -2' 'D2d.5 P -4 m 2' + '116:P -4 -2c' 'D2d.6 P -4 c 2' + '117:P -4 -2ab' 'D2d.7 P -4 b 2' + '118:P -4 -2n' 'D2d.8 P -4 n 2' + '119:I -4 -2' 'D2d.9 I -4 m 2' + '120:I -4 -2c' 'D2d.10 I -4 c 2' + '121:I -4 2' 'D2d.11 I -4 2 m' + '122:I -4 2bw' 'D2d.12 I -4 2 d' + '123:-P 4 2' 'D4h.1 P 4/m m m' + '124:-P 4 2c' 'D4h.2 P 4/m c c' + '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' + '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' + '127:-P 4 2ab' 'D4h.5 P 4/m b m' + '128:-P 4 2n' 'D4h.6 P 4/m n c' + '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' + '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' + '131:-P 4c 2' 'D4h.9 P 42/m m c' + '132:-P 4c 2c' 'D4h.10 P 42/m c m' + '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' + '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' + '135:-P 4c 2ab' 'D4h.13 P 42/m b c' + '136:-P 4n 2n' 'D4h.14 P 42/m n m' + '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' + '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' + '139:-I 4 2' 'D4h.17 I 4/m m m' + '140:-I 4 2c' 'D4h.18 I 4/m c m' + '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' + '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' + '143:P 3' 'C3.1 P 3' + '144:P 31' 'C3.2 P 31' + '145:P 32' 'C3.3 P 32' + '146:R 3' 'C3.4 R 3:h' + '147:-P 3' 'C3i.1 P -3' + '148:-R 3' 'C3i.2 R -3:h' + '149:P 3 2' 'D3.1 P 3 1 2' + '150:P 3 2"' 'D3.2 P 3 2 1' + '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' + '152:P 31 2"' 'D3.4 P 31 2 1' + '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' + '154:P 32 2"' 'D3.6 P 32 2 1' + '155:R 3 2"' 'D3.7 R 3 2:h' + '156:P 3 -2"' 'C3v.1 P 3 m 1' + '157:P 3 -2' 'C3v.2 P 3 1 m' + '158:P 3 -2"c' 'C3v.3 P 3 c 1' + '159:P 3 -2c' 'C3v.4 P 3 1 c' + '160:R 3 -2"' 'C3v.5 R 3 m:h' + '161:R 3 -2"c' 'C3v.6 R 3 c:h' + '162:-P 3 2' 'D3d.1 P -3 1 m' + '163:-P 3 2c' 'D3d.2 P -3 1 c' + '164:-P 3 2"' 'D3d.3 P -3 m 1' + '165:-P 3 2"c' 'D3d.4 P -3 c 1' + '166:-R 3 2"' 'D3d.5 R -3 m:h' + '167:-R 3 2"c' 'D3d.6 R -3 c:h' + '168:P 6' 'C6.1 P 6' + '169:P 61' 'C6.2 P 61' + '170:P 65' 'C6.3 P 65' + '171:P 62' 'C6.4 P 62' + '172:P 64' 'C6.5 P 64' + '173:P 6c' 'C6.6 P 63' + '174:P -6' 'C3h.1 P -6' + '175:-P 6' 'C6h.1 P 6/m' + '176:-P 6c' 'C6h.2 P 63/m' + '177:P 6 2' 'D6.1 P 6 2 2' + '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' + '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' + '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' + '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' + '182:P 6c 2c' 'D6.6 P 63 2 2' + '183:P 6 -2' 'C6v.1 P 6 m m' + '184:P 6 -2c' 'C6v.2 P 6 c c' + '185:P 6c -2' 'C6v.3 P 63 c m' + '186:P 6c -2c' 'C6v.4 P 63 m c' + '187:P -6 2' 'D3h.1 P -6 m 2' + '188:P -6c 2' 'D3h.2 P -6 c 2' + '189:P -6 -2' 'D3h.3 P -6 2 m' + '190:P -6c -2c' 'D3h.4 P -6 2 c' + '191:-P 6 2' 'D6h.1 P 6/m m m' + '192:-P 6 2c' 'D6h.2 P 6/m c c' + '193:-P 6c 2' 'D6h.3 P 63/m c m' + '194:-P 6c 2c' 'D6h.4 P 63/m m c' + '195:P 2 2 3' 'T.1 P 2 3' + '196:F 2 2 3' 'T.2 F 2 3' + '197:I 2 2 3' 'T.3 I 2 3' + '198:P 2ac 2ab 3' 'T.4 P 21 3' + '199:I 2b 2c 3' 'T.5 I 21 3' + '200:-P 2 2 3' 'Th.1 P m -3' + '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' + '202:-F 2 2 3' 'Th.3 F m -3' + '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' + '204:-I 2 2 3' 'Th.5 I m -3' + '205:-P 2ac 2ab 3' 'Th.6 P a -3' + '206:-I 2b 2c 3' 'Th.7 I a -3' + '207:P 4 2 3' 'O.1 P 4 3 2' + '208:P 4n 2 3' 'O.2 P 42 3 2' + '209:F 4 2 3' 'O.3 F 4 3 2' + '210:F 4d 2 3' 'O.4 F 41 3 2' + '211:I 4 2 3' 'O.5 I 4 3 2' + '212:P 4acd 2ab 3' 'O.6 P 43 3 2' + '213:P 4bd 2ab 3' 'O.7 P 41 3 2' + '214:I 4bd 2c 3' 'O.8 I 41 3 2' + '215:P -4 2 3' 'Td.1 P -4 3 m' + '216:F -4 2 3' 'Td.2 F -4 3 m' + '217:I -4 2 3' 'Td.3 I -4 3 m' + '218:P -4n 2 3' 'Td.4 P -4 3 n' + '219:F -4a 2 3' 'Td.5 F -4 3 c' + '220:I -4bd 2c 3' 'Td.6 I -4 3 d' + '221:-P 4 2 3' 'Oh.1 P m -3 m' + '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' + '223:-P 4n 2 3' 'Oh.3 P m -3 n' + '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' + '225:-F 4 2 3' 'Oh.5 F m -3 m' + '226:-F 4a 2 3' 'Oh.6 F m -3 c' + '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' + '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' + '229:-I 4 2 3' 'Oh.9 I m -3 m' + '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' + +save_ + save_symmetry.cell_setting _definition.id '_symmetry.cell_setting' From 649bdbc0e9b005235dc5338fc9303f68d7bbd28e Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:19:12 +0800 Subject: [PATCH 02/12] add _space_group.transform_Pp_abc --- cif_core.dic | 511 ++++++++++++++++++++++++++++----------------------- 1 file changed, 281 insertions(+), 230 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 9562c0a..a563b3d 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12540,236 +12540,287 @@ save_space_group.reference_setting loop_ _enumeration_set.state _enumeration_set.detail - '001:P 1' 'C1.1 P 1' - '002:-P 1' 'Ci.1 P -1' - '003:P 2y' 'C2.1 P 1 2 1' - '004:P 2yb' 'C2.2 P 1 21 1' - '005:C 2y' 'C2.3 C 1 2 1' - '006:P -2y' 'Cs.1 P 1 m 1' - '007:P -2yc' 'Cs.2 P 1 c 1' - '008:C -2y' 'Cs.3 C 1 m 1' - '009:C -2yc' 'Cs.4 C 1 c 1' - '010:-P 2y' 'C2h.1 P 1 2/m 1' - '011:-P 2yb' 'C2h.2 P 1 21/m 1' - '012:-C 2y' 'C2h.3 C 1 2/m 1' - '013:-P 2yc' 'C2h.4 P 1 2/c 1' - '014:-P 2ybc' 'C2h.5 P 1 21/c 1' - '015:-C 2yc' 'C2h.6 C 1 2/c 1' - '016:P 2 2' 'D2.1 P 2 2 2' - '017:P 2c 2' 'D2.2 P 2 2 21' - '018:P 2 2ab' 'D2.3 P 21 21 2' - '019:P 2ac 2ab' 'D2.4 P 21 21 21' - '020:C 2c 2' 'D2.5 C 2 2 21' - '021:C 2 2' 'D2.6 C 2 2 2' - '022:F 2 2' 'D2.7 F 2 2 2' - '023:I 2 2' 'D2.8 I 2 2 2' - '024:I 2b 2c' 'D2.9 I 21 21 21' - '025:P 2 -2' 'C2v.1 P m m 2' - '026:P 2c -2' 'C2v.2 P m c 21' - '027:P 2 -2c' 'C2v.3 P c c 2' - '028:P 2 -2a' 'C2v.4 P m a 2' - '029:P 2c -2ac' 'C2v.5 P c a 21' - '030:P 2 -2bc' 'C2v.6 P n c 2' - '031:P 2ac -2' 'C2v.7 P m n 21' - '032:P 2 -2ab' 'C2v.8 P b a 2' - '033:P 2c -2n' 'C2v.9 P n a 21' - '034:P 2 -2n' 'C2v.10 P n n 2' - '035:C 2 -2' 'C2v.11 C m m 2' - '036:C 2c -2' 'C2v.12 C m c 21' - '037:C 2 -2c' 'C2v.13 C c c 2' - '038:A 2 -2' 'C2v.14 A m m 2' - '039:A 2 -2b' 'C2v.15 A e m 2' - '040:A 2 -2a' 'C2v.16 A m a 2' - '041:A 2 -2ab' 'C2v.17 A e a 2' - '042:F 2 -2' 'C2v.18 F m m 2' - '043:F 2 -2d' 'C2v.19 F d d 2' - '044:I 2 -2' 'C2v.20 I m m 2' - '045:I 2 -2c' 'C2v.21 I b a 2' - '046:I 2 -2a' 'C2v.22 I m a 2' - '047:-P 2 2' 'D2h.1 P m m m' - '048:-P 2ab 2bc' 'D2h.2 P n n n:2' - '049:-P 2 2c' 'D2h.3 P c c m' - '050:-P 2ab 2b' 'D2h.4 P b a n:2' - '051:-P 2a 2a' 'D2h.5 P m m a' - '052:-P 2a 2bc' 'D2h.6 P n n a' - '053:-P 2ac 2' 'D2h.7 P m n a' - '054:-P 2a 2ac' 'D2h.8 P c c a' - '055:-P 2 2ab' 'D2h.9 P b a m' - '056:-P 2ab 2ac' 'D2h.10 P c c n' - '057:-P 2c 2b' 'D2h.11 P b c m' - '058:-P 2 2n' 'D2h.12 P n n m' - '059:-P 2ab 2a' 'D2h.13 P m m n:2' - '060:-P 2n 2ab' 'D2h.14 P b c n' - '061:-P 2ac 2ab' 'D2h.15 P b c a' - '062:-P 2ac 2n' 'D2h.16 P n m a' - '063:-C 2c 2' 'D2h.17 C m c m' - '064:-C 2ac 2' 'D2h.18 C m c e' - '065:-C 2 2' 'D2h.19 C m m m' - '066:-C 2 2c' 'D2h.20 C c c m' - '067:-C 2a 2' 'D2h.21 C m m e' - '068:-C 2a 2ac' 'D2h.22 C c c e:2' - '069:-F 2 2' 'D2h.23 F m m m' - '070:-F 2uv 2vw' 'D2h.24 F d d d:2' - '071:-I 2 2' 'D2h.25 I m m m' - '072:-I 2 2c' 'D2h.26 I b a m' - '073:-I 2b 2c' 'D2h.27 I b c a' - '074:-I 2b 2' 'D2h.28 I m m a' - '075:P 4' 'C4.1 P 4' - '076:P 4w' 'C4.2 P 41' - '077:P 4c' 'C4.3 P 42' - '078:P 4cw' 'C4.4 P 43' - '079:I 4' 'C4.5 I 4' - '080:I 4bw' 'C4.6 I 41' - '081:P -4' 'S4.1 P -4' - '082:I -4' 'S4.2 I -4' - '083:-P 4' 'C4h.1 P 4/m' - '084:-P 4c' 'C4h.2 P 42/m' - '085:-P 4a' 'C4h.3 P 4/n:2' - '086:-P 4bc' 'C4h.4 P 42/n:2' - '087:-I 4' 'C4h.5 I 4/m' - '088:-I 4ad' 'C4h.6 I 41/a:2' - '089:P 4 2' 'D4.1 P 4 2 2' - '090:P 4ab 2ab' 'D4.2 P 4 21 2' - '091:P 4w 2c' 'D4.3 P 41 2 2' - '092:P 4abw 2nw' 'D4.4 P 41 21 2' - '093:P 4c 2' 'D4.5 P 42 2 2' - '094:P 4n 2n' 'D4.6 P 42 21 2' - '095:P 4cw 2c' 'D4.7 P 43 2 2' - '096:P 4nw 2abw' 'D4.8 P 43 21 2' - '097:I 4 2' 'D4.9 I 4 2 2' - '098:I 4bw 2bw' 'D4.10 I 41 2 2' - '099:P 4 -2' 'C4v.1 P 4 m m' - '100:P 4 -2ab' 'C4v.2 P 4 b m' - '101:P 4c -2c' 'C4v.3 P 42 c m' - '102:P 4n -2n' 'C4v.4 P 42 n m' - '103:P 4 -2c' 'C4v.5 P 4 c c' - '104:P 4 -2n' 'C4v.6 P 4 n c' - '105:P 4c -2' 'C4v.7 P 42 m c' - '106:P 4c -2ab' 'C4v.8 P 42 b c' - '107:I 4 -2' 'C4v.9 I 4 m m' - '108:I 4 -2c' 'C4v.10 I 4 c m' - '109:I 4bw -2' 'C4v.11 I 41 m d' - '110:I 4bw -2c' 'C4v.12 I 41 c d' - '111:P -4 2' 'D2d.1 P -4 2 m' - '112:P -4 2c' 'D2d.2 P -4 2 c' - '113:P -4 2ab' 'D2d.3 P -4 21 m' - '114:P -4 2n' 'D2d.4 P -4 21 c' - '115:P -4 -2' 'D2d.5 P -4 m 2' - '116:P -4 -2c' 'D2d.6 P -4 c 2' - '117:P -4 -2ab' 'D2d.7 P -4 b 2' - '118:P -4 -2n' 'D2d.8 P -4 n 2' - '119:I -4 -2' 'D2d.9 I -4 m 2' - '120:I -4 -2c' 'D2d.10 I -4 c 2' - '121:I -4 2' 'D2d.11 I -4 2 m' - '122:I -4 2bw' 'D2d.12 I -4 2 d' - '123:-P 4 2' 'D4h.1 P 4/m m m' - '124:-P 4 2c' 'D4h.2 P 4/m c c' - '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' - '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' - '127:-P 4 2ab' 'D4h.5 P 4/m b m' - '128:-P 4 2n' 'D4h.6 P 4/m n c' - '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' - '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' - '131:-P 4c 2' 'D4h.9 P 42/m m c' - '132:-P 4c 2c' 'D4h.10 P 42/m c m' - '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' - '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' - '135:-P 4c 2ab' 'D4h.13 P 42/m b c' - '136:-P 4n 2n' 'D4h.14 P 42/m n m' - '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' - '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' - '139:-I 4 2' 'D4h.17 I 4/m m m' - '140:-I 4 2c' 'D4h.18 I 4/m c m' - '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' - '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' - '143:P 3' 'C3.1 P 3' - '144:P 31' 'C3.2 P 31' - '145:P 32' 'C3.3 P 32' - '146:R 3' 'C3.4 R 3:h' - '147:-P 3' 'C3i.1 P -3' - '148:-R 3' 'C3i.2 R -3:h' - '149:P 3 2' 'D3.1 P 3 1 2' - '150:P 3 2"' 'D3.2 P 3 2 1' - '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' - '152:P 31 2"' 'D3.4 P 31 2 1' - '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' - '154:P 32 2"' 'D3.6 P 32 2 1' - '155:R 3 2"' 'D3.7 R 3 2:h' - '156:P 3 -2"' 'C3v.1 P 3 m 1' - '157:P 3 -2' 'C3v.2 P 3 1 m' - '158:P 3 -2"c' 'C3v.3 P 3 c 1' - '159:P 3 -2c' 'C3v.4 P 3 1 c' - '160:R 3 -2"' 'C3v.5 R 3 m:h' - '161:R 3 -2"c' 'C3v.6 R 3 c:h' - '162:-P 3 2' 'D3d.1 P -3 1 m' - '163:-P 3 2c' 'D3d.2 P -3 1 c' - '164:-P 3 2"' 'D3d.3 P -3 m 1' - '165:-P 3 2"c' 'D3d.4 P -3 c 1' - '166:-R 3 2"' 'D3d.5 R -3 m:h' - '167:-R 3 2"c' 'D3d.6 R -3 c:h' - '168:P 6' 'C6.1 P 6' - '169:P 61' 'C6.2 P 61' - '170:P 65' 'C6.3 P 65' - '171:P 62' 'C6.4 P 62' - '172:P 64' 'C6.5 P 64' - '173:P 6c' 'C6.6 P 63' - '174:P -6' 'C3h.1 P -6' - '175:-P 6' 'C6h.1 P 6/m' - '176:-P 6c' 'C6h.2 P 63/m' - '177:P 6 2' 'D6.1 P 6 2 2' - '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' - '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' - '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' - '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' - '182:P 6c 2c' 'D6.6 P 63 2 2' - '183:P 6 -2' 'C6v.1 P 6 m m' - '184:P 6 -2c' 'C6v.2 P 6 c c' - '185:P 6c -2' 'C6v.3 P 63 c m' - '186:P 6c -2c' 'C6v.4 P 63 m c' - '187:P -6 2' 'D3h.1 P -6 m 2' - '188:P -6c 2' 'D3h.2 P -6 c 2' - '189:P -6 -2' 'D3h.3 P -6 2 m' - '190:P -6c -2c' 'D3h.4 P -6 2 c' - '191:-P 6 2' 'D6h.1 P 6/m m m' - '192:-P 6 2c' 'D6h.2 P 6/m c c' - '193:-P 6c 2' 'D6h.3 P 63/m c m' - '194:-P 6c 2c' 'D6h.4 P 63/m m c' - '195:P 2 2 3' 'T.1 P 2 3' - '196:F 2 2 3' 'T.2 F 2 3' - '197:I 2 2 3' 'T.3 I 2 3' - '198:P 2ac 2ab 3' 'T.4 P 21 3' - '199:I 2b 2c 3' 'T.5 I 21 3' - '200:-P 2 2 3' 'Th.1 P m -3' - '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' - '202:-F 2 2 3' 'Th.3 F m -3' - '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' - '204:-I 2 2 3' 'Th.5 I m -3' - '205:-P 2ac 2ab 3' 'Th.6 P a -3' - '206:-I 2b 2c 3' 'Th.7 I a -3' - '207:P 4 2 3' 'O.1 P 4 3 2' - '208:P 4n 2 3' 'O.2 P 42 3 2' - '209:F 4 2 3' 'O.3 F 4 3 2' - '210:F 4d 2 3' 'O.4 F 41 3 2' - '211:I 4 2 3' 'O.5 I 4 3 2' - '212:P 4acd 2ab 3' 'O.6 P 43 3 2' - '213:P 4bd 2ab 3' 'O.7 P 41 3 2' - '214:I 4bd 2c 3' 'O.8 I 41 3 2' - '215:P -4 2 3' 'Td.1 P -4 3 m' - '216:F -4 2 3' 'Td.2 F -4 3 m' - '217:I -4 2 3' 'Td.3 I -4 3 m' - '218:P -4n 2 3' 'Td.4 P -4 3 n' - '219:F -4a 2 3' 'Td.5 F -4 3 c' - '220:I -4bd 2c 3' 'Td.6 I -4 3 d' - '221:-P 4 2 3' 'Oh.1 P m -3 m' - '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' - '223:-P 4n 2 3' 'Oh.3 P m -3 n' - '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' - '225:-F 4 2 3' 'Oh.5 F m -3 m' - '226:-F 4a 2 3' 'Oh.6 F m -3 c' - '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' - '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' - '229:-I 4 2 3' 'Oh.9 I m -3 m' - '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' + '001:P 1' 'C1.1 P 1' + '002:-P 1' 'Ci.1 P -1' + '003:P 2y' 'C2.1 P 1 2 1' + '004:P 2yb' 'C2.2 P 1 21 1' + '005:C 2y' 'C2.3 C 1 2 1' + '006:P -2y' 'Cs.1 P 1 m 1' + '007:P -2yc' 'Cs.2 P 1 c 1' + '008:C -2y' 'Cs.3 C 1 m 1' + '009:C -2yc' 'Cs.4 C 1 c 1' + '010:-P 2y' 'C2h.1 P 1 2/m 1' + '011:-P 2yb' 'C2h.2 P 1 21/m 1' + '012:-C 2y' 'C2h.3 C 1 2/m 1' + '013:-P 2yc' 'C2h.4 P 1 2/c 1' + '014:-P 2ybc' 'C2h.5 P 1 21/c 1' + '015:-C 2yc' 'C2h.6 C 1 2/c 1' + '016:P 2 2' 'D2.1 P 2 2 2' + '017:P 2c 2' 'D2.2 P 2 2 21' + '018:P 2 2ab' 'D2.3 P 21 21 2' + '019:P 2ac 2ab' 'D2.4 P 21 21 21' + '020:C 2c 2' 'D2.5 C 2 2 21' + '021:C 2 2' 'D2.6 C 2 2 2' + '022:F 2 2' 'D2.7 F 2 2 2' + '023:I 2 2' 'D2.8 I 2 2 2' + '024:I 2b 2c' 'D2.9 I 21 21 21' + '025:P 2 -2' 'C2v.1 P m m 2' + '026:P 2c -2' 'C2v.2 P m c 21' + '027:P 2 -2c' 'C2v.3 P c c 2' + '028:P 2 -2a' 'C2v.4 P m a 2' + '029:P 2c -2ac' 'C2v.5 P c a 21' + '030:P 2 -2bc' 'C2v.6 P n c 2' + '031:P 2ac -2' 'C2v.7 P m n 21' + '032:P 2 -2ab' 'C2v.8 P b a 2' + '033:P 2c -2n' 'C2v.9 P n a 21' + '034:P 2 -2n' 'C2v.10 P n n 2' + '035:C 2 -2' 'C2v.11 C m m 2' + '036:C 2c -2' 'C2v.12 C m c 21' + '037:C 2 -2c' 'C2v.13 C c c 2' + '038:A 2 -2' 'C2v.14 A m m 2' + '039:A 2 -2b' 'C2v.15 A e m 2' + '040:A 2 -2a' 'C2v.16 A m a 2' + '041:A 2 -2ab' 'C2v.17 A e a 2' + '042:F 2 -2' 'C2v.18 F m m 2' + '043:F 2 -2d' 'C2v.19 F d d 2' + '044:I 2 -2' 'C2v.20 I m m 2' + '045:I 2 -2c' 'C2v.21 I b a 2' + '046:I 2 -2a' 'C2v.22 I m a 2' + '047:-P 2 2' 'D2h.1 P m m m' + '048:-P 2ab 2bc' 'D2h.2 P n n n:2' + '049:-P 2 2c' 'D2h.3 P c c m' + '050:-P 2ab 2b' 'D2h.4 P b a n:2' + '051:-P 2a 2a' 'D2h.5 P m m a' + '052:-P 2a 2bc' 'D2h.6 P n n a' + '053:-P 2ac 2' 'D2h.7 P m n a' + '054:-P 2a 2ac' 'D2h.8 P c c a' + '055:-P 2 2ab' 'D2h.9 P b a m' + '056:-P 2ab 2ac' 'D2h.10 P c c n' + '057:-P 2c 2b' 'D2h.11 P b c m' + '058:-P 2 2n' 'D2h.12 P n n m' + '059:-P 2ab 2a' 'D2h.13 P m m n:2' + '060:-P 2n 2ab' 'D2h.14 P b c n' + '061:-P 2ac 2ab' 'D2h.15 P b c a' + '062:-P 2ac 2n' 'D2h.16 P n m a' + '063:-C 2c 2' 'D2h.17 C m c m' + '064:-C 2ac 2' 'D2h.18 C m c e' + '065:-C 2 2' 'D2h.19 C m m m' + '066:-C 2 2c' 'D2h.20 C c c m' + '067:-C 2a 2' 'D2h.21 C m m e' + '068:-C 2a 2ac' 'D2h.22 C c c e:2' + '069:-F 2 2' 'D2h.23 F m m m' + '070:-F 2uv 2vw' 'D2h.24 F d d d:2' + '071:-I 2 2' 'D2h.25 I m m m' + '072:-I 2 2c' 'D2h.26 I b a m' + '073:-I 2b 2c' 'D2h.27 I b c a' + '074:-I 2b 2' 'D2h.28 I m m a' + '075:P 4' 'C4.1 P 4' + '076:P 4w' 'C4.2 P 41' + '077:P 4c' 'C4.3 P 42' + '078:P 4cw' 'C4.4 P 43' + '079:I 4' 'C4.5 I 4' + '080:I 4bw' 'C4.6 I 41' + '081:P -4' 'S4.1 P -4' + '082:I -4' 'S4.2 I -4' + '083:-P 4' 'C4h.1 P 4/m' + '084:-P 4c' 'C4h.2 P 42/m' + '085:-P 4a' 'C4h.3 P 4/n:2' + '086:-P 4bc' 'C4h.4 P 42/n:2' + '087:-I 4' 'C4h.5 I 4/m' + '088:-I 4ad' 'C4h.6 I 41/a:2' + '089:P 4 2' 'D4.1 P 4 2 2' + '090:P 4ab 2ab' 'D4.2 P 4 21 2' + '091:P 4w 2c' 'D4.3 P 41 2 2' + '092:P 4abw 2nw' 'D4.4 P 41 21 2' + '093:P 4c 2' 'D4.5 P 42 2 2' + '094:P 4n 2n' 'D4.6 P 42 21 2' + '095:P 4cw 2c' 'D4.7 P 43 2 2' + '096:P 4nw 2abw' 'D4.8 P 43 21 2' + '097:I 4 2' 'D4.9 I 4 2 2' + '098:I 4bw 2bw' 'D4.10 I 41 2 2' + '099:P 4 -2' 'C4v.1 P 4 m m' + '100:P 4 -2ab' 'C4v.2 P 4 b m' + '101:P 4c -2c' 'C4v.3 P 42 c m' + '102:P 4n -2n' 'C4v.4 P 42 n m' + '103:P 4 -2c' 'C4v.5 P 4 c c' + '104:P 4 -2n' 'C4v.6 P 4 n c' + '105:P 4c -2' 'C4v.7 P 42 m c' + '106:P 4c -2ab' 'C4v.8 P 42 b c' + '107:I 4 -2' 'C4v.9 I 4 m m' + '108:I 4 -2c' 'C4v.10 I 4 c m' + '109:I 4bw -2' 'C4v.11 I 41 m d' + '110:I 4bw -2c' 'C4v.12 I 41 c d' + '111:P -4 2' 'D2d.1 P -4 2 m' + '112:P -4 2c' 'D2d.2 P -4 2 c' + '113:P -4 2ab' 'D2d.3 P -4 21 m' + '114:P -4 2n' 'D2d.4 P -4 21 c' + '115:P -4 -2' 'D2d.5 P -4 m 2' + '116:P -4 -2c' 'D2d.6 P -4 c 2' + '117:P -4 -2ab' 'D2d.7 P -4 b 2' + '118:P -4 -2n' 'D2d.8 P -4 n 2' + '119:I -4 -2' 'D2d.9 I -4 m 2' + '120:I -4 -2c' 'D2d.10 I -4 c 2' + '121:I -4 2' 'D2d.11 I -4 2 m' + '122:I -4 2bw' 'D2d.12 I -4 2 d' + '123:-P 4 2' 'D4h.1 P 4/m m m' + '124:-P 4 2c' 'D4h.2 P 4/m c c' + '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' + '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' + '127:-P 4 2ab' 'D4h.5 P 4/m b m' + '128:-P 4 2n' 'D4h.6 P 4/m n c' + '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' + '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' + '131:-P 4c 2' 'D4h.9 P 42/m m c' + '132:-P 4c 2c' 'D4h.10 P 42/m c m' + '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' + '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' + '135:-P 4c 2ab' 'D4h.13 P 42/m b c' + '136:-P 4n 2n' 'D4h.14 P 42/m n m' + '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' + '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' + '139:-I 4 2' 'D4h.17 I 4/m m m' + '140:-I 4 2c' 'D4h.18 I 4/m c m' + '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' + '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' + '143:P 3' 'C3.1 P 3' + '144:P 31' 'C3.2 P 31' + '145:P 32' 'C3.3 P 32' + '146:R 3' 'C3.4 R 3:h' + '147:-P 3' 'C3i.1 P -3' + '148:-R 3' 'C3i.2 R -3:h' + '149:P 3 2' 'D3.1 P 3 1 2' + '150:P 3 2"' 'D3.2 P 3 2 1' + '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' + '152:P 31 2"' 'D3.4 P 31 2 1' + '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' + '154:P 32 2"' 'D3.6 P 32 2 1' + '155:R 3 2"' 'D3.7 R 3 2:h' + '156:P 3 -2"' 'C3v.1 P 3 m 1' + '157:P 3 -2' 'C3v.2 P 3 1 m' + '158:P 3 -2"c' 'C3v.3 P 3 c 1' + '159:P 3 -2c' 'C3v.4 P 3 1 c' + '160:R 3 -2"' 'C3v.5 R 3 m:h' + '161:R 3 -2"c' 'C3v.6 R 3 c:h' + '162:-P 3 2' 'D3d.1 P -3 1 m' + '163:-P 3 2c' 'D3d.2 P -3 1 c' + '164:-P 3 2"' 'D3d.3 P -3 m 1' + '165:-P 3 2"c' 'D3d.4 P -3 c 1' + '166:-R 3 2"' 'D3d.5 R -3 m:h' + '167:-R 3 2"c' 'D3d.6 R -3 c:h' + '168:P 6' 'C6.1 P 6' + '169:P 61' 'C6.2 P 61' + '170:P 65' 'C6.3 P 65' + '171:P 62' 'C6.4 P 62' + '172:P 64' 'C6.5 P 64' + '173:P 6c' 'C6.6 P 63' + '174:P -6' 'C3h.1 P -6' + '175:-P 6' 'C6h.1 P 6/m' + '176:-P 6c' 'C6h.2 P 63/m' + '177:P 6 2' 'D6.1 P 6 2 2' + '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' + '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' + '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' + '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' + '182:P 6c 2c' 'D6.6 P 63 2 2' + '183:P 6 -2' 'C6v.1 P 6 m m' + '184:P 6 -2c' 'C6v.2 P 6 c c' + '185:P 6c -2' 'C6v.3 P 63 c m' + '186:P 6c -2c' 'C6v.4 P 63 m c' + '187:P -6 2' 'D3h.1 P -6 m 2' + '188:P -6c 2' 'D3h.2 P -6 c 2' + '189:P -6 -2' 'D3h.3 P -6 2 m' + '190:P -6c -2c' 'D3h.4 P -6 2 c' + '191:-P 6 2' 'D6h.1 P 6/m m m' + '192:-P 6 2c' 'D6h.2 P 6/m c c' + '193:-P 6c 2' 'D6h.3 P 63/m c m' + '194:-P 6c 2c' 'D6h.4 P 63/m m c' + '195:P 2 2 3' 'T.1 P 2 3' + '196:F 2 2 3' 'T.2 F 2 3' + '197:I 2 2 3' 'T.3 I 2 3' + '198:P 2ac 2ab 3' 'T.4 P 21 3' + '199:I 2b 2c 3' 'T.5 I 21 3' + '200:-P 2 2 3' 'Th.1 P m -3' + '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' + '202:-F 2 2 3' 'Th.3 F m -3' + '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' + '204:-I 2 2 3' 'Th.5 I m -3' + '205:-P 2ac 2ab 3' 'Th.6 P a -3' + '206:-I 2b 2c 3' 'Th.7 I a -3' + '207:P 4 2 3' 'O.1 P 4 3 2' + '208:P 4n 2 3' 'O.2 P 42 3 2' + '209:F 4 2 3' 'O.3 F 4 3 2' + '210:F 4d 2 3' 'O.4 F 41 3 2' + '211:I 4 2 3' 'O.5 I 4 3 2' + '212:P 4acd 2ab 3' 'O.6 P 43 3 2' + '213:P 4bd 2ab 3' 'O.7 P 41 3 2' + '214:I 4bd 2c 3' 'O.8 I 41 3 2' + '215:P -4 2 3' 'Td.1 P -4 3 m' + '216:F -4 2 3' 'Td.2 F -4 3 m' + '217:I -4 2 3' 'Td.3 I -4 3 m' + '218:P -4n 2 3' 'Td.4 P -4 3 n' + '219:F -4a 2 3' 'Td.5 F -4 3 c' + '220:I -4bd 2c 3' 'Td.6 I -4 3 d' + '221:-P 4 2 3' 'Oh.1 P m -3 m' + '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' + '223:-P 4n 2 3' 'Oh.3 P m -3 n' + '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' + '225:-F 4 2 3' 'Oh.5 F m -3 m' + '226:-F 4a 2 3' 'Oh.6 F m -3 c' + '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' + '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' + '229:-I 4 2 3' 'Oh.9 I m -3 m' + '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' + +save_ + +save_space_group.transform_Pp_abc + + _definition.id '_space_group.transform_Pp_abc' + _definition.update 2026-07-10 + _description.text +; + This item specifies the transformation (P,p) of the basis + vectors from the setting used in the CIF (a,b,c) to the + reference setting given in _space_group.reference_setting + (a',b',c'). The value is given in Jones-Faithful notation + corresponding to the rotational matrix P combined with the + origin shift vector p in the expression: + + (a',b',c') = (a,b,c)P + p. + + P is a post-multiplication matrix of a row (a,b,c) of column + vectors. It is related to the inverse transformation (Q,q) by: + + P = Q^-1^ + p = Pq = -(Q^-1^)q. + + These transformations are applied as follows: + + atomic coordinates (x',y',z') = Q(x,y,z) + q + Miller indices (h',k',l') = (h,k,l)P + symmetry operations W' = (Q,q)W(P,p) + basis vectors (a',b',c') = (a,b,c)P + p + + This item is given as a character string involving the + characters a, b and c with commas separating the expressions + for the a', b' and c' vectors. The numeric values may be + given as integers, fractions or real numbers. Multiplication + is implicit, division must be explicit. White space within + the string is optional. +; + _name.category_id space_group + _name.object_id transform_Pp_abc + _type.purpose Encode + _type.source Recorded + _type.container Single + _type.contents Text + + loop_ + _description_example.case + _description_example.detail + '-b+c, a+c, -a+b+c' 'R3:r to R3:h' + 'a-1/4, b-1/4, c-1/4' 'Pnnn:1 to Pnnn:2' + 'b-1/2, c-1/2, a-1/2' 'Bbab:1 to Ccca:2' save_ From faa4e90e38ceee38acc46d33e93afcae22823dfb Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:21:41 +0800 Subject: [PATCH 03/12] add _space_group.transform_Qq_xyz --- cif_core.dic | 56 +++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 55 insertions(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index a563b3d..458edde 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12773,7 +12773,7 @@ save_space_group.reference_setting save_ -save_space_group.transform_Pp_abc +save_space_group.transform_pp_abc _definition.id '_space_group.transform_Pp_abc' _definition.update 2026-07-10 @@ -12824,6 +12824,60 @@ save_space_group.transform_Pp_abc save_ +save_space_group.transform_qq_xyz + + _definition.id '_space_group.transform_Qq_xyz' + _definition.update 2026-07-10 + _description.text +; + This item specifies the transformation (Q,q) of the atomic + coordinates from the setting used in the CIF [(x,y,z) referred + to the basis vectors (a,b,c)] to the reference setting given in + _space_group.reference_setting [(x',y',z') referred to the + basis vectors (a',b',c')]. + + The value given in Jones-Faithful notation corresponds to the + rotational matrix Q combined with the origin shift vector q in + the expression: + + (x',y',z') = Q(x,y,z) + q. + + Q is a pre-multiplication matrix of the column vector (x,y,z). + It is related to the inverse transformation (P,p) by: + + P = Q^-1^ + p = Pq = -(Q^-1^)q, + + where the P and Q transformations are applied as follows: + + atomic coordinates (x',y',z') = Q(x,y,z) + q + Miller indices (h',k',l') = (h,k,l)P + symmetry operations W' = (Q,q)W(P,p) + basis vectors (a',b',c') = (a,b,c)P + p + + This item is given as a character string involving the + characters x, y and z with commas separating the expressions + for the x', y' and z' components. The numeric values may be + given as integers, fractions or real numbers. Multiplication + is implicit, division must be explicit. White space within + the string is optional. +; + _name.category_id space_group + _name.object_id transform_Qq_xyz + _type.purpose Encode + _type.source Recorded + _type.container Single + _type.contents Text + + loop_ + _description_example.case + _description_example.detail + '-x/3+2y/3-z/3, -2x/3+y/3+z/3, x/3+y/3+z/3' 'R3:r to R3:h' + 'x+1/4, y+1/4, z+1/4' 'Pnnn:1 to Pnnn:2' + 'z+1/2, x+1/2, y+1/2' 'Bbab:1 to Ccca:2' + +save_ + save_symmetry.cell_setting _definition.id '_symmetry.cell_setting' From 10dbb46f447044c74622e418f081404803ae8c96 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:23:18 +0800 Subject: [PATCH 04/12] update update date dates --- cif_core.dic | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 458edde..8b5f484 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -11,7 +11,7 @@ data_CIF_CORE _dictionary.title CIF_CORE _dictionary.class Instance _dictionary.version 3.4.0 - _dictionary.date 2026-06-23 + _dictionary.date 2026-07-10 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/main/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -29677,7 +29677,7 @@ save_ _atom_site.U_iso_or_equiv. [bm, after Nespolo, M. (2024). J. Appl. Cryst. 57, 1733-1746] ; - 3.4.0 2026-06-23 + 3.4.0 2026-07-10 ; # Append change information below and update the above date # until dictionary is ready for release. @@ -29701,4 +29701,7 @@ save_ Changed the _diffrn_source.device data item enumeration value from 'rot_anode' to 'rot-anode'. + + Added _space_group.reference_setting, _space_group.transform_Pp_abc, and + _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP. ; From c1c46c5345acfdb0a48692ed9abbbde497db787b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:34:43 +0800 Subject: [PATCH 05/12] fix layout --- cif_core.dic | 472 +++++++++++++++++++++++++-------------------------- 1 file changed, 236 insertions(+), 236 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 8b5f484..98d7b89 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12540,236 +12540,236 @@ save_space_group.reference_setting loop_ _enumeration_set.state _enumeration_set.detail - '001:P 1' 'C1.1 P 1' - '002:-P 1' 'Ci.1 P -1' - '003:P 2y' 'C2.1 P 1 2 1' - '004:P 2yb' 'C2.2 P 1 21 1' - '005:C 2y' 'C2.3 C 1 2 1' - '006:P -2y' 'Cs.1 P 1 m 1' - '007:P -2yc' 'Cs.2 P 1 c 1' - '008:C -2y' 'Cs.3 C 1 m 1' - '009:C -2yc' 'Cs.4 C 1 c 1' - '010:-P 2y' 'C2h.1 P 1 2/m 1' - '011:-P 2yb' 'C2h.2 P 1 21/m 1' - '012:-C 2y' 'C2h.3 C 1 2/m 1' - '013:-P 2yc' 'C2h.4 P 1 2/c 1' - '014:-P 2ybc' 'C2h.5 P 1 21/c 1' - '015:-C 2yc' 'C2h.6 C 1 2/c 1' - '016:P 2 2' 'D2.1 P 2 2 2' - '017:P 2c 2' 'D2.2 P 2 2 21' - '018:P 2 2ab' 'D2.3 P 21 21 2' - '019:P 2ac 2ab' 'D2.4 P 21 21 21' - '020:C 2c 2' 'D2.5 C 2 2 21' - '021:C 2 2' 'D2.6 C 2 2 2' - '022:F 2 2' 'D2.7 F 2 2 2' - '023:I 2 2' 'D2.8 I 2 2 2' - '024:I 2b 2c' 'D2.9 I 21 21 21' - '025:P 2 -2' 'C2v.1 P m m 2' - '026:P 2c -2' 'C2v.2 P m c 21' - '027:P 2 -2c' 'C2v.3 P c c 2' - '028:P 2 -2a' 'C2v.4 P m a 2' - '029:P 2c -2ac' 'C2v.5 P c a 21' - '030:P 2 -2bc' 'C2v.6 P n c 2' - '031:P 2ac -2' 'C2v.7 P m n 21' - '032:P 2 -2ab' 'C2v.8 P b a 2' - '033:P 2c -2n' 'C2v.9 P n a 21' - '034:P 2 -2n' 'C2v.10 P n n 2' - '035:C 2 -2' 'C2v.11 C m m 2' - '036:C 2c -2' 'C2v.12 C m c 21' - '037:C 2 -2c' 'C2v.13 C c c 2' - '038:A 2 -2' 'C2v.14 A m m 2' - '039:A 2 -2b' 'C2v.15 A e m 2' - '040:A 2 -2a' 'C2v.16 A m a 2' - '041:A 2 -2ab' 'C2v.17 A e a 2' - '042:F 2 -2' 'C2v.18 F m m 2' - '043:F 2 -2d' 'C2v.19 F d d 2' - '044:I 2 -2' 'C2v.20 I m m 2' - '045:I 2 -2c' 'C2v.21 I b a 2' - '046:I 2 -2a' 'C2v.22 I m a 2' - '047:-P 2 2' 'D2h.1 P m m m' - '048:-P 2ab 2bc' 'D2h.2 P n n n:2' - '049:-P 2 2c' 'D2h.3 P c c m' - '050:-P 2ab 2b' 'D2h.4 P b a n:2' - '051:-P 2a 2a' 'D2h.5 P m m a' - '052:-P 2a 2bc' 'D2h.6 P n n a' - '053:-P 2ac 2' 'D2h.7 P m n a' - '054:-P 2a 2ac' 'D2h.8 P c c a' - '055:-P 2 2ab' 'D2h.9 P b a m' - '056:-P 2ab 2ac' 'D2h.10 P c c n' - '057:-P 2c 2b' 'D2h.11 P b c m' - '058:-P 2 2n' 'D2h.12 P n n m' - '059:-P 2ab 2a' 'D2h.13 P m m n:2' - '060:-P 2n 2ab' 'D2h.14 P b c n' - '061:-P 2ac 2ab' 'D2h.15 P b c a' - '062:-P 2ac 2n' 'D2h.16 P n m a' - '063:-C 2c 2' 'D2h.17 C m c m' - '064:-C 2ac 2' 'D2h.18 C m c e' - '065:-C 2 2' 'D2h.19 C m m m' - '066:-C 2 2c' 'D2h.20 C c c m' - '067:-C 2a 2' 'D2h.21 C m m e' - '068:-C 2a 2ac' 'D2h.22 C c c e:2' - '069:-F 2 2' 'D2h.23 F m m m' - '070:-F 2uv 2vw' 'D2h.24 F d d d:2' - '071:-I 2 2' 'D2h.25 I m m m' - '072:-I 2 2c' 'D2h.26 I b a m' - '073:-I 2b 2c' 'D2h.27 I b c a' - '074:-I 2b 2' 'D2h.28 I m m a' - '075:P 4' 'C4.1 P 4' - '076:P 4w' 'C4.2 P 41' - '077:P 4c' 'C4.3 P 42' - '078:P 4cw' 'C4.4 P 43' - '079:I 4' 'C4.5 I 4' - '080:I 4bw' 'C4.6 I 41' - '081:P -4' 'S4.1 P -4' - '082:I -4' 'S4.2 I -4' - '083:-P 4' 'C4h.1 P 4/m' - '084:-P 4c' 'C4h.2 P 42/m' - '085:-P 4a' 'C4h.3 P 4/n:2' - '086:-P 4bc' 'C4h.4 P 42/n:2' - '087:-I 4' 'C4h.5 I 4/m' - '088:-I 4ad' 'C4h.6 I 41/a:2' - '089:P 4 2' 'D4.1 P 4 2 2' - '090:P 4ab 2ab' 'D4.2 P 4 21 2' - '091:P 4w 2c' 'D4.3 P 41 2 2' - '092:P 4abw 2nw' 'D4.4 P 41 21 2' - '093:P 4c 2' 'D4.5 P 42 2 2' - '094:P 4n 2n' 'D4.6 P 42 21 2' - '095:P 4cw 2c' 'D4.7 P 43 2 2' - '096:P 4nw 2abw' 'D4.8 P 43 21 2' - '097:I 4 2' 'D4.9 I 4 2 2' - '098:I 4bw 2bw' 'D4.10 I 41 2 2' - '099:P 4 -2' 'C4v.1 P 4 m m' - '100:P 4 -2ab' 'C4v.2 P 4 b m' - '101:P 4c -2c' 'C4v.3 P 42 c m' - '102:P 4n -2n' 'C4v.4 P 42 n m' - '103:P 4 -2c' 'C4v.5 P 4 c c' - '104:P 4 -2n' 'C4v.6 P 4 n c' - '105:P 4c -2' 'C4v.7 P 42 m c' - '106:P 4c -2ab' 'C4v.8 P 42 b c' - '107:I 4 -2' 'C4v.9 I 4 m m' - '108:I 4 -2c' 'C4v.10 I 4 c m' - '109:I 4bw -2' 'C4v.11 I 41 m d' - '110:I 4bw -2c' 'C4v.12 I 41 c d' - '111:P -4 2' 'D2d.1 P -4 2 m' - '112:P -4 2c' 'D2d.2 P -4 2 c' - '113:P -4 2ab' 'D2d.3 P -4 21 m' - '114:P -4 2n' 'D2d.4 P -4 21 c' - '115:P -4 -2' 'D2d.5 P -4 m 2' - '116:P -4 -2c' 'D2d.6 P -4 c 2' - '117:P -4 -2ab' 'D2d.7 P -4 b 2' - '118:P -4 -2n' 'D2d.8 P -4 n 2' - '119:I -4 -2' 'D2d.9 I -4 m 2' - '120:I -4 -2c' 'D2d.10 I -4 c 2' - '121:I -4 2' 'D2d.11 I -4 2 m' - '122:I -4 2bw' 'D2d.12 I -4 2 d' - '123:-P 4 2' 'D4h.1 P 4/m m m' - '124:-P 4 2c' 'D4h.2 P 4/m c c' - '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' - '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' - '127:-P 4 2ab' 'D4h.5 P 4/m b m' - '128:-P 4 2n' 'D4h.6 P 4/m n c' - '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' - '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' - '131:-P 4c 2' 'D4h.9 P 42/m m c' - '132:-P 4c 2c' 'D4h.10 P 42/m c m' - '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' - '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' - '135:-P 4c 2ab' 'D4h.13 P 42/m b c' - '136:-P 4n 2n' 'D4h.14 P 42/m n m' - '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' - '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' - '139:-I 4 2' 'D4h.17 I 4/m m m' - '140:-I 4 2c' 'D4h.18 I 4/m c m' - '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' - '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' - '143:P 3' 'C3.1 P 3' - '144:P 31' 'C3.2 P 31' - '145:P 32' 'C3.3 P 32' - '146:R 3' 'C3.4 R 3:h' - '147:-P 3' 'C3i.1 P -3' - '148:-R 3' 'C3i.2 R -3:h' - '149:P 3 2' 'D3.1 P 3 1 2' - '150:P 3 2"' 'D3.2 P 3 2 1' - '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' - '152:P 31 2"' 'D3.4 P 31 2 1' - '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' - '154:P 32 2"' 'D3.6 P 32 2 1' - '155:R 3 2"' 'D3.7 R 3 2:h' - '156:P 3 -2"' 'C3v.1 P 3 m 1' - '157:P 3 -2' 'C3v.2 P 3 1 m' - '158:P 3 -2"c' 'C3v.3 P 3 c 1' - '159:P 3 -2c' 'C3v.4 P 3 1 c' - '160:R 3 -2"' 'C3v.5 R 3 m:h' - '161:R 3 -2"c' 'C3v.6 R 3 c:h' - '162:-P 3 2' 'D3d.1 P -3 1 m' - '163:-P 3 2c' 'D3d.2 P -3 1 c' - '164:-P 3 2"' 'D3d.3 P -3 m 1' - '165:-P 3 2"c' 'D3d.4 P -3 c 1' - '166:-R 3 2"' 'D3d.5 R -3 m:h' - '167:-R 3 2"c' 'D3d.6 R -3 c:h' - '168:P 6' 'C6.1 P 6' - '169:P 61' 'C6.2 P 61' - '170:P 65' 'C6.3 P 65' - '171:P 62' 'C6.4 P 62' - '172:P 64' 'C6.5 P 64' - '173:P 6c' 'C6.6 P 63' - '174:P -6' 'C3h.1 P -6' - '175:-P 6' 'C6h.1 P 6/m' - '176:-P 6c' 'C6h.2 P 63/m' - '177:P 6 2' 'D6.1 P 6 2 2' - '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' - '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' - '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' - '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' - '182:P 6c 2c' 'D6.6 P 63 2 2' - '183:P 6 -2' 'C6v.1 P 6 m m' - '184:P 6 -2c' 'C6v.2 P 6 c c' - '185:P 6c -2' 'C6v.3 P 63 c m' - '186:P 6c -2c' 'C6v.4 P 63 m c' - '187:P -6 2' 'D3h.1 P -6 m 2' - '188:P -6c 2' 'D3h.2 P -6 c 2' - '189:P -6 -2' 'D3h.3 P -6 2 m' - '190:P -6c -2c' 'D3h.4 P -6 2 c' - '191:-P 6 2' 'D6h.1 P 6/m m m' - '192:-P 6 2c' 'D6h.2 P 6/m c c' - '193:-P 6c 2' 'D6h.3 P 63/m c m' - '194:-P 6c 2c' 'D6h.4 P 63/m m c' - '195:P 2 2 3' 'T.1 P 2 3' - '196:F 2 2 3' 'T.2 F 2 3' - '197:I 2 2 3' 'T.3 I 2 3' - '198:P 2ac 2ab 3' 'T.4 P 21 3' - '199:I 2b 2c 3' 'T.5 I 21 3' - '200:-P 2 2 3' 'Th.1 P m -3' - '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' - '202:-F 2 2 3' 'Th.3 F m -3' - '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' - '204:-I 2 2 3' 'Th.5 I m -3' - '205:-P 2ac 2ab 3' 'Th.6 P a -3' - '206:-I 2b 2c 3' 'Th.7 I a -3' - '207:P 4 2 3' 'O.1 P 4 3 2' - '208:P 4n 2 3' 'O.2 P 42 3 2' - '209:F 4 2 3' 'O.3 F 4 3 2' - '210:F 4d 2 3' 'O.4 F 41 3 2' - '211:I 4 2 3' 'O.5 I 4 3 2' - '212:P 4acd 2ab 3' 'O.6 P 43 3 2' - '213:P 4bd 2ab 3' 'O.7 P 41 3 2' - '214:I 4bd 2c 3' 'O.8 I 41 3 2' - '215:P -4 2 3' 'Td.1 P -4 3 m' - '216:F -4 2 3' 'Td.2 F -4 3 m' - '217:I -4 2 3' 'Td.3 I -4 3 m' - '218:P -4n 2 3' 'Td.4 P -4 3 n' - '219:F -4a 2 3' 'Td.5 F -4 3 c' - '220:I -4bd 2c 3' 'Td.6 I -4 3 d' - '221:-P 4 2 3' 'Oh.1 P m -3 m' - '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' - '223:-P 4n 2 3' 'Oh.3 P m -3 n' - '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' - '225:-F 4 2 3' 'Oh.5 F m -3 m' - '226:-F 4a 2 3' 'Oh.6 F m -3 c' - '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' - '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' - '229:-I 4 2 3' 'Oh.9 I m -3 m' - '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' + '001:P 1' 'C1.1 P 1' + '002:-P 1' 'Ci.1 P -1' + '003:P 2y' 'C2.1 P 1 2 1' + '004:P 2yb' 'C2.2 P 1 21 1' + '005:C 2y' 'C2.3 C 1 2 1' + '006:P -2y' 'Cs.1 P 1 m 1' + '007:P -2yc' 'Cs.2 P 1 c 1' + '008:C -2y' 'Cs.3 C 1 m 1' + '009:C -2yc' 'Cs.4 C 1 c 1' + '010:-P 2y' 'C2h.1 P 1 2/m 1' + '011:-P 2yb' 'C2h.2 P 1 21/m 1' + '012:-C 2y' 'C2h.3 C 1 2/m 1' + '013:-P 2yc' 'C2h.4 P 1 2/c 1' + '014:-P 2ybc' 'C2h.5 P 1 21/c 1' + '015:-C 2yc' 'C2h.6 C 1 2/c 1' + '016:P 2 2' 'D2.1 P 2 2 2' + '017:P 2c 2' 'D2.2 P 2 2 21' + '018:P 2 2ab' 'D2.3 P 21 21 2' + '019:P 2ac 2ab' 'D2.4 P 21 21 21' + '020:C 2c 2' 'D2.5 C 2 2 21' + '021:C 2 2' 'D2.6 C 2 2 2' + '022:F 2 2' 'D2.7 F 2 2 2' + '023:I 2 2' 'D2.8 I 2 2 2' + '024:I 2b 2c' 'D2.9 I 21 21 21' + '025:P 2 -2' 'C2v.1 P m m 2' + '026:P 2c -2' 'C2v.2 P m c 21' + '027:P 2 -2c' 'C2v.3 P c c 2' + '028:P 2 -2a' 'C2v.4 P m a 2' + '029:P 2c -2ac' 'C2v.5 P c a 21' + '030:P 2 -2bc' 'C2v.6 P n c 2' + '031:P 2ac -2' 'C2v.7 P m n 21' + '032:P 2 -2ab' 'C2v.8 P b a 2' + '033:P 2c -2n' 'C2v.9 P n a 21' + '034:P 2 -2n' 'C2v.10 P n n 2' + '035:C 2 -2' 'C2v.11 C m m 2' + '036:C 2c -2' 'C2v.12 C m c 21' + '037:C 2 -2c' 'C2v.13 C c c 2' + '038:A 2 -2' 'C2v.14 A m m 2' + '039:A 2 -2b' 'C2v.15 A e m 2' + '040:A 2 -2a' 'C2v.16 A m a 2' + '041:A 2 -2ab' 'C2v.17 A e a 2' + '042:F 2 -2' 'C2v.18 F m m 2' + '043:F 2 -2d' 'C2v.19 F d d 2' + '044:I 2 -2' 'C2v.20 I m m 2' + '045:I 2 -2c' 'C2v.21 I b a 2' + '046:I 2 -2a' 'C2v.22 I m a 2' + '047:-P 2 2' 'D2h.1 P m m m' + '048:-P 2ab 2bc' 'D2h.2 P n n n:2' + '049:-P 2 2c' 'D2h.3 P c c m' + '050:-P 2ab 2b' 'D2h.4 P b a n:2' + '051:-P 2a 2a' 'D2h.5 P m m a' + '052:-P 2a 2bc' 'D2h.6 P n n a' + '053:-P 2ac 2' 'D2h.7 P m n a' + '054:-P 2a 2ac' 'D2h.8 P c c a' + '055:-P 2 2ab' 'D2h.9 P b a m' + '056:-P 2ab 2ac' 'D2h.10 P c c n' + '057:-P 2c 2b' 'D2h.11 P b c m' + '058:-P 2 2n' 'D2h.12 P n n m' + '059:-P 2ab 2a' 'D2h.13 P m m n:2' + '060:-P 2n 2ab' 'D2h.14 P b c n' + '061:-P 2ac 2ab' 'D2h.15 P b c a' + '062:-P 2ac 2n' 'D2h.16 P n m a' + '063:-C 2c 2' 'D2h.17 C m c m' + '064:-C 2ac 2' 'D2h.18 C m c e' + '065:-C 2 2' 'D2h.19 C m m m' + '066:-C 2 2c' 'D2h.20 C c c m' + '067:-C 2a 2' 'D2h.21 C m m e' + '068:-C 2a 2ac' 'D2h.22 C c c e:2' + '069:-F 2 2' 'D2h.23 F m m m' + '070:-F 2uv 2vw' 'D2h.24 F d d d:2' + '071:-I 2 2' 'D2h.25 I m m m' + '072:-I 2 2c' 'D2h.26 I b a m' + '073:-I 2b 2c' 'D2h.27 I b c a' + '074:-I 2b 2' 'D2h.28 I m m a' + '075:P 4' 'C4.1 P 4' + '076:P 4w' 'C4.2 P 41' + '077:P 4c' 'C4.3 P 42' + '078:P 4cw' 'C4.4 P 43' + '079:I 4' 'C4.5 I 4' + '080:I 4bw' 'C4.6 I 41' + '081:P -4' 'S4.1 P -4' + '082:I -4' 'S4.2 I -4' + '083:-P 4' 'C4h.1 P 4/m' + '084:-P 4c' 'C4h.2 P 42/m' + '085:-P 4a' 'C4h.3 P 4/n:2' + '086:-P 4bc' 'C4h.4 P 42/n:2' + '087:-I 4' 'C4h.5 I 4/m' + '088:-I 4ad' 'C4h.6 I 41/a:2' + '089:P 4 2' 'D4.1 P 4 2 2' + '090:P 4ab 2ab' 'D4.2 P 4 21 2' + '091:P 4w 2c' 'D4.3 P 41 2 2' + '092:P 4abw 2nw' 'D4.4 P 41 21 2' + '093:P 4c 2' 'D4.5 P 42 2 2' + '094:P 4n 2n' 'D4.6 P 42 21 2' + '095:P 4cw 2c' 'D4.7 P 43 2 2' + '096:P 4nw 2abw' 'D4.8 P 43 21 2' + '097:I 4 2' 'D4.9 I 4 2 2' + '098:I 4bw 2bw' 'D4.10 I 41 2 2' + '099:P 4 -2' 'C4v.1 P 4 m m' + '100:P 4 -2ab' 'C4v.2 P 4 b m' + '101:P 4c -2c' 'C4v.3 P 42 c m' + '102:P 4n -2n' 'C4v.4 P 42 n m' + '103:P 4 -2c' 'C4v.5 P 4 c c' + '104:P 4 -2n' 'C4v.6 P 4 n c' + '105:P 4c -2' 'C4v.7 P 42 m c' + '106:P 4c -2ab' 'C4v.8 P 42 b c' + '107:I 4 -2' 'C4v.9 I 4 m m' + '108:I 4 -2c' 'C4v.10 I 4 c m' + '109:I 4bw -2' 'C4v.11 I 41 m d' + '110:I 4bw -2c' 'C4v.12 I 41 c d' + '111:P -4 2' 'D2d.1 P -4 2 m' + '112:P -4 2c' 'D2d.2 P -4 2 c' + '113:P -4 2ab' 'D2d.3 P -4 21 m' + '114:P -4 2n' 'D2d.4 P -4 21 c' + '115:P -4 -2' 'D2d.5 P -4 m 2' + '116:P -4 -2c' 'D2d.6 P -4 c 2' + '117:P -4 -2ab' 'D2d.7 P -4 b 2' + '118:P -4 -2n' 'D2d.8 P -4 n 2' + '119:I -4 -2' 'D2d.9 I -4 m 2' + '120:I -4 -2c' 'D2d.10 I -4 c 2' + '121:I -4 2' 'D2d.11 I -4 2 m' + '122:I -4 2bw' 'D2d.12 I -4 2 d' + '123:-P 4 2' 'D4h.1 P 4/m m m' + '124:-P 4 2c' 'D4h.2 P 4/m c c' + '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' + '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' + '127:-P 4 2ab' 'D4h.5 P 4/m b m' + '128:-P 4 2n' 'D4h.6 P 4/m n c' + '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' + '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' + '131:-P 4c 2' 'D4h.9 P 42/m m c' + '132:-P 4c 2c' 'D4h.10 P 42/m c m' + '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' + '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' + '135:-P 4c 2ab' 'D4h.13 P 42/m b c' + '136:-P 4n 2n' 'D4h.14 P 42/m n m' + '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' + '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' + '139:-I 4 2' 'D4h.17 I 4/m m m' + '140:-I 4 2c' 'D4h.18 I 4/m c m' + '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' + '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' + '143:P 3' 'C3.1 P 3' + '144:P 31' 'C3.2 P 31' + '145:P 32' 'C3.3 P 32' + '146:R 3' 'C3.4 R 3:h' + '147:-P 3' 'C3i.1 P -3' + '148:-R 3' 'C3i.2 R -3:h' + '149:P 3 2' 'D3.1 P 3 1 2' + '150:P 3 2"' 'D3.2 P 3 2 1' + '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' + '152:P 31 2"' 'D3.4 P 31 2 1' + '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' + '154:P 32 2"' 'D3.6 P 32 2 1' + '155:R 3 2"' 'D3.7 R 3 2:h' + '156:P 3 -2"' 'C3v.1 P 3 m 1' + '157:P 3 -2' 'C3v.2 P 3 1 m' + '158:P 3 -2"c' 'C3v.3 P 3 c 1' + '159:P 3 -2c' 'C3v.4 P 3 1 c' + '160:R 3 -2"' 'C3v.5 R 3 m:h' + '161:R 3 -2"c' 'C3v.6 R 3 c:h' + '162:-P 3 2' 'D3d.1 P -3 1 m' + '163:-P 3 2c' 'D3d.2 P -3 1 c' + '164:-P 3 2"' 'D3d.3 P -3 m 1' + '165:-P 3 2"c' 'D3d.4 P -3 c 1' + '166:-R 3 2"' 'D3d.5 R -3 m:h' + '167:-R 3 2"c' 'D3d.6 R -3 c:h' + '168:P 6' 'C6.1 P 6' + '169:P 61' 'C6.2 P 61' + '170:P 65' 'C6.3 P 65' + '171:P 62' 'C6.4 P 62' + '172:P 64' 'C6.5 P 64' + '173:P 6c' 'C6.6 P 63' + '174:P -6' 'C3h.1 P -6' + '175:-P 6' 'C6h.1 P 6/m' + '176:-P 6c' 'C6h.2 P 63/m' + '177:P 6 2' 'D6.1 P 6 2 2' + '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' + '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' + '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' + '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' + '182:P 6c 2c' 'D6.6 P 63 2 2' + '183:P 6 -2' 'C6v.1 P 6 m m' + '184:P 6 -2c' 'C6v.2 P 6 c c' + '185:P 6c -2' 'C6v.3 P 63 c m' + '186:P 6c -2c' 'C6v.4 P 63 m c' + '187:P -6 2' 'D3h.1 P -6 m 2' + '188:P -6c 2' 'D3h.2 P -6 c 2' + '189:P -6 -2' 'D3h.3 P -6 2 m' + '190:P -6c -2c' 'D3h.4 P -6 2 c' + '191:-P 6 2' 'D6h.1 P 6/m m m' + '192:-P 6 2c' 'D6h.2 P 6/m c c' + '193:-P 6c 2' 'D6h.3 P 63/m c m' + '194:-P 6c 2c' 'D6h.4 P 63/m m c' + '195:P 2 2 3' 'T.1 P 2 3' + '196:F 2 2 3' 'T.2 F 2 3' + '197:I 2 2 3' 'T.3 I 2 3' + '198:P 2ac 2ab 3' 'T.4 P 21 3' + '199:I 2b 2c 3' 'T.5 I 21 3' + '200:-P 2 2 3' 'Th.1 P m -3' + '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' + '202:-F 2 2 3' 'Th.3 F m -3' + '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' + '204:-I 2 2 3' 'Th.5 I m -3' + '205:-P 2ac 2ab 3' 'Th.6 P a -3' + '206:-I 2b 2c 3' 'Th.7 I a -3' + '207:P 4 2 3' 'O.1 P 4 3 2' + '208:P 4n 2 3' 'O.2 P 42 3 2' + '209:F 4 2 3' 'O.3 F 4 3 2' + '210:F 4d 2 3' 'O.4 F 41 3 2' + '211:I 4 2 3' 'O.5 I 4 3 2' + '212:P 4acd 2ab 3' 'O.6 P 43 3 2' + '213:P 4bd 2ab 3' 'O.7 P 41 3 2' + '214:I 4bd 2c 3' 'O.8 I 41 3 2' + '215:P -4 2 3' 'Td.1 P -4 3 m' + '216:F -4 2 3' 'Td.2 F -4 3 m' + '217:I -4 2 3' 'Td.3 I -4 3 m' + '218:P -4n 2 3' 'Td.4 P -4 3 n' + '219:F -4a 2 3' 'Td.5 F -4 3 c' + '220:I -4bd 2c 3' 'Td.6 I -4 3 d' + '221:-P 4 2 3' 'Oh.1 P m -3 m' + '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' + '223:-P 4n 2 3' 'Oh.3 P m -3 n' + '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' + '225:-F 4 2 3' 'Oh.5 F m -3 m' + '226:-F 4a 2 3' 'Oh.6 F m -3 c' + '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' + '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' + '229:-I 4 2 3' 'Oh.9 I m -3 m' + '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' save_ @@ -12818,9 +12818,9 @@ save_space_group.transform_pp_abc loop_ _description_example.case _description_example.detail - '-b+c, a+c, -a+b+c' 'R3:r to R3:h' - 'a-1/4, b-1/4, c-1/4' 'Pnnn:1 to Pnnn:2' - 'b-1/2, c-1/2, a-1/2' 'Bbab:1 to Ccca:2' + '-b+c, a+c, -a+b+c' 'R3:r to R3:h' + 'a-1/4, b-1/4, c-1/4' 'Pnnn:1 to Pnnn:2' + 'b-1/2, c-1/2, a-1/2' 'Bbab:1 to Ccca:2' save_ @@ -12872,9 +12872,9 @@ save_space_group.transform_qq_xyz loop_ _description_example.case _description_example.detail - '-x/3+2y/3-z/3, -2x/3+y/3+z/3, x/3+y/3+z/3' 'R3:r to R3:h' - 'x+1/4, y+1/4, z+1/4' 'Pnnn:1 to Pnnn:2' - 'z+1/2, x+1/2, y+1/2' 'Bbab:1 to Ccca:2' + '-x/3+2y/3-z/3, -2x/3+y/3+z/3, x/3+y/3+z/3' 'R3:r to R3:h' + 'x+1/4, y+1/4, z+1/4' 'Pnnn:1 to Pnnn:2' + 'z+1/2, x+1/2, y+1/2' 'Bbab:1 to Ccca:2' save_ From 77ecd1b388aa297594e76ce70db70286db62cbf4 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:37:36 +0800 Subject: [PATCH 06/12] update Jones faithful notation --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 98d7b89..219245b 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12782,7 +12782,7 @@ save_space_group.transform_pp_abc This item specifies the transformation (P,p) of the basis vectors from the setting used in the CIF (a,b,c) to the reference setting given in _space_group.reference_setting - (a',b',c'). The value is given in Jones-Faithful notation + (a',b',c'). The value is given in Jones faithful notation corresponding to the rotational matrix P combined with the origin shift vector p in the expression: @@ -12836,7 +12836,7 @@ save_space_group.transform_qq_xyz _space_group.reference_setting [(x',y',z') referred to the basis vectors (a',b',c')]. - The value given in Jones-Faithful notation corresponds to the + The value given in Jones faithful notation corresponds to the rotational matrix Q combined with the origin shift vector q in the expression: From 5492d0271cbf5132a6a0d53fab68e2d1390f41ec Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:38:20 +0800 Subject: [PATCH 07/12] fix layout --- cif_core.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 219245b..6ee9935 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12818,9 +12818,9 @@ save_space_group.transform_pp_abc loop_ _description_example.case _description_example.detail - '-b+c, a+c, -a+b+c' 'R3:r to R3:h' - 'a-1/4, b-1/4, c-1/4' 'Pnnn:1 to Pnnn:2' - 'b-1/2, c-1/2, a-1/2' 'Bbab:1 to Ccca:2' + '-b+c, a+c, -a+b+c' 'R3:r to R3:h' + 'a-1/4, b-1/4, c-1/4' 'Pnnn:1 to Pnnn:2' + 'b-1/2, c-1/2, a-1/2' 'Bbab:1 to Ccca:2' save_ From caa5166b023c21d47204c1e9b4e864331e2b5af5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:44:54 +0800 Subject: [PATCH 08/12] replace enumeration with temple_enum ref_set import --- cif_core.dic | 234 +-------------------------------------------------- 1 file changed, 1 insertion(+), 233 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 6ee9935..63c9cf7 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12537,239 +12537,7 @@ save_space_group.reference_setting _type.container Single _type.contents Text - loop_ - _enumeration_set.state - _enumeration_set.detail - '001:P 1' 'C1.1 P 1' - '002:-P 1' 'Ci.1 P -1' - '003:P 2y' 'C2.1 P 1 2 1' - '004:P 2yb' 'C2.2 P 1 21 1' - '005:C 2y' 'C2.3 C 1 2 1' - '006:P -2y' 'Cs.1 P 1 m 1' - '007:P -2yc' 'Cs.2 P 1 c 1' - '008:C -2y' 'Cs.3 C 1 m 1' - '009:C -2yc' 'Cs.4 C 1 c 1' - '010:-P 2y' 'C2h.1 P 1 2/m 1' - '011:-P 2yb' 'C2h.2 P 1 21/m 1' - '012:-C 2y' 'C2h.3 C 1 2/m 1' - '013:-P 2yc' 'C2h.4 P 1 2/c 1' - '014:-P 2ybc' 'C2h.5 P 1 21/c 1' - '015:-C 2yc' 'C2h.6 C 1 2/c 1' - '016:P 2 2' 'D2.1 P 2 2 2' - '017:P 2c 2' 'D2.2 P 2 2 21' - '018:P 2 2ab' 'D2.3 P 21 21 2' - '019:P 2ac 2ab' 'D2.4 P 21 21 21' - '020:C 2c 2' 'D2.5 C 2 2 21' - '021:C 2 2' 'D2.6 C 2 2 2' - '022:F 2 2' 'D2.7 F 2 2 2' - '023:I 2 2' 'D2.8 I 2 2 2' - '024:I 2b 2c' 'D2.9 I 21 21 21' - '025:P 2 -2' 'C2v.1 P m m 2' - '026:P 2c -2' 'C2v.2 P m c 21' - '027:P 2 -2c' 'C2v.3 P c c 2' - '028:P 2 -2a' 'C2v.4 P m a 2' - '029:P 2c -2ac' 'C2v.5 P c a 21' - '030:P 2 -2bc' 'C2v.6 P n c 2' - '031:P 2ac -2' 'C2v.7 P m n 21' - '032:P 2 -2ab' 'C2v.8 P b a 2' - '033:P 2c -2n' 'C2v.9 P n a 21' - '034:P 2 -2n' 'C2v.10 P n n 2' - '035:C 2 -2' 'C2v.11 C m m 2' - '036:C 2c -2' 'C2v.12 C m c 21' - '037:C 2 -2c' 'C2v.13 C c c 2' - '038:A 2 -2' 'C2v.14 A m m 2' - '039:A 2 -2b' 'C2v.15 A e m 2' - '040:A 2 -2a' 'C2v.16 A m a 2' - '041:A 2 -2ab' 'C2v.17 A e a 2' - '042:F 2 -2' 'C2v.18 F m m 2' - '043:F 2 -2d' 'C2v.19 F d d 2' - '044:I 2 -2' 'C2v.20 I m m 2' - '045:I 2 -2c' 'C2v.21 I b a 2' - '046:I 2 -2a' 'C2v.22 I m a 2' - '047:-P 2 2' 'D2h.1 P m m m' - '048:-P 2ab 2bc' 'D2h.2 P n n n:2' - '049:-P 2 2c' 'D2h.3 P c c m' - '050:-P 2ab 2b' 'D2h.4 P b a n:2' - '051:-P 2a 2a' 'D2h.5 P m m a' - '052:-P 2a 2bc' 'D2h.6 P n n a' - '053:-P 2ac 2' 'D2h.7 P m n a' - '054:-P 2a 2ac' 'D2h.8 P c c a' - '055:-P 2 2ab' 'D2h.9 P b a m' - '056:-P 2ab 2ac' 'D2h.10 P c c n' - '057:-P 2c 2b' 'D2h.11 P b c m' - '058:-P 2 2n' 'D2h.12 P n n m' - '059:-P 2ab 2a' 'D2h.13 P m m n:2' - '060:-P 2n 2ab' 'D2h.14 P b c n' - '061:-P 2ac 2ab' 'D2h.15 P b c a' - '062:-P 2ac 2n' 'D2h.16 P n m a' - '063:-C 2c 2' 'D2h.17 C m c m' - '064:-C 2ac 2' 'D2h.18 C m c e' - '065:-C 2 2' 'D2h.19 C m m m' - '066:-C 2 2c' 'D2h.20 C c c m' - '067:-C 2a 2' 'D2h.21 C m m e' - '068:-C 2a 2ac' 'D2h.22 C c c e:2' - '069:-F 2 2' 'D2h.23 F m m m' - '070:-F 2uv 2vw' 'D2h.24 F d d d:2' - '071:-I 2 2' 'D2h.25 I m m m' - '072:-I 2 2c' 'D2h.26 I b a m' - '073:-I 2b 2c' 'D2h.27 I b c a' - '074:-I 2b 2' 'D2h.28 I m m a' - '075:P 4' 'C4.1 P 4' - '076:P 4w' 'C4.2 P 41' - '077:P 4c' 'C4.3 P 42' - '078:P 4cw' 'C4.4 P 43' - '079:I 4' 'C4.5 I 4' - '080:I 4bw' 'C4.6 I 41' - '081:P -4' 'S4.1 P -4' - '082:I -4' 'S4.2 I -4' - '083:-P 4' 'C4h.1 P 4/m' - '084:-P 4c' 'C4h.2 P 42/m' - '085:-P 4a' 'C4h.3 P 4/n:2' - '086:-P 4bc' 'C4h.4 P 42/n:2' - '087:-I 4' 'C4h.5 I 4/m' - '088:-I 4ad' 'C4h.6 I 41/a:2' - '089:P 4 2' 'D4.1 P 4 2 2' - '090:P 4ab 2ab' 'D4.2 P 4 21 2' - '091:P 4w 2c' 'D4.3 P 41 2 2' - '092:P 4abw 2nw' 'D4.4 P 41 21 2' - '093:P 4c 2' 'D4.5 P 42 2 2' - '094:P 4n 2n' 'D4.6 P 42 21 2' - '095:P 4cw 2c' 'D4.7 P 43 2 2' - '096:P 4nw 2abw' 'D4.8 P 43 21 2' - '097:I 4 2' 'D4.9 I 4 2 2' - '098:I 4bw 2bw' 'D4.10 I 41 2 2' - '099:P 4 -2' 'C4v.1 P 4 m m' - '100:P 4 -2ab' 'C4v.2 P 4 b m' - '101:P 4c -2c' 'C4v.3 P 42 c m' - '102:P 4n -2n' 'C4v.4 P 42 n m' - '103:P 4 -2c' 'C4v.5 P 4 c c' - '104:P 4 -2n' 'C4v.6 P 4 n c' - '105:P 4c -2' 'C4v.7 P 42 m c' - '106:P 4c -2ab' 'C4v.8 P 42 b c' - '107:I 4 -2' 'C4v.9 I 4 m m' - '108:I 4 -2c' 'C4v.10 I 4 c m' - '109:I 4bw -2' 'C4v.11 I 41 m d' - '110:I 4bw -2c' 'C4v.12 I 41 c d' - '111:P -4 2' 'D2d.1 P -4 2 m' - '112:P -4 2c' 'D2d.2 P -4 2 c' - '113:P -4 2ab' 'D2d.3 P -4 21 m' - '114:P -4 2n' 'D2d.4 P -4 21 c' - '115:P -4 -2' 'D2d.5 P -4 m 2' - '116:P -4 -2c' 'D2d.6 P -4 c 2' - '117:P -4 -2ab' 'D2d.7 P -4 b 2' - '118:P -4 -2n' 'D2d.8 P -4 n 2' - '119:I -4 -2' 'D2d.9 I -4 m 2' - '120:I -4 -2c' 'D2d.10 I -4 c 2' - '121:I -4 2' 'D2d.11 I -4 2 m' - '122:I -4 2bw' 'D2d.12 I -4 2 d' - '123:-P 4 2' 'D4h.1 P 4/m m m' - '124:-P 4 2c' 'D4h.2 P 4/m c c' - '125:-P 4a 2b' 'D4h.3 P 4/n b m:2' - '126:-P 4a 2bc' 'D4h.4 P 4/n n c:2' - '127:-P 4 2ab' 'D4h.5 P 4/m b m' - '128:-P 4 2n' 'D4h.6 P 4/m n c' - '129:-P 4a 2a' 'D4h.7 P 4/n m m:2' - '130:-P 4a 2ac' 'D4h.8 P 4/n c c:2' - '131:-P 4c 2' 'D4h.9 P 42/m m c' - '132:-P 4c 2c' 'D4h.10 P 42/m c m' - '133:-P 4ac 2b' 'D4h.11 P 42/n b c:2' - '134:-P 4ac 2bc' 'D4h.12 P 42/n n m:2' - '135:-P 4c 2ab' 'D4h.13 P 42/m b c' - '136:-P 4n 2n' 'D4h.14 P 42/m n m' - '137:-P 4ac 2a' 'D4h.15 P 42/n m c:2' - '138:-P 4ac 2ac' 'D4h.16 P 42/n c m:2' - '139:-I 4 2' 'D4h.17 I 4/m m m' - '140:-I 4 2c' 'D4h.18 I 4/m c m' - '141:-I 4bd 2' 'D4h.19 I 41/a m d:2' - '142:-I 4bd 2c' 'D4h.20 I 41/a c d:2' - '143:P 3' 'C3.1 P 3' - '144:P 31' 'C3.2 P 31' - '145:P 32' 'C3.3 P 32' - '146:R 3' 'C3.4 R 3:h' - '147:-P 3' 'C3i.1 P -3' - '148:-R 3' 'C3i.2 R -3:h' - '149:P 3 2' 'D3.1 P 3 1 2' - '150:P 3 2"' 'D3.2 P 3 2 1' - '151:P 31 2 (0 0 4)' 'D3.3 P 31 1 2' - '152:P 31 2"' 'D3.4 P 31 2 1' - '153:P 32 2 (0 0 2)' 'D3.5 P 32 1 2' - '154:P 32 2"' 'D3.6 P 32 2 1' - '155:R 3 2"' 'D3.7 R 3 2:h' - '156:P 3 -2"' 'C3v.1 P 3 m 1' - '157:P 3 -2' 'C3v.2 P 3 1 m' - '158:P 3 -2"c' 'C3v.3 P 3 c 1' - '159:P 3 -2c' 'C3v.4 P 3 1 c' - '160:R 3 -2"' 'C3v.5 R 3 m:h' - '161:R 3 -2"c' 'C3v.6 R 3 c:h' - '162:-P 3 2' 'D3d.1 P -3 1 m' - '163:-P 3 2c' 'D3d.2 P -3 1 c' - '164:-P 3 2"' 'D3d.3 P -3 m 1' - '165:-P 3 2"c' 'D3d.4 P -3 c 1' - '166:-R 3 2"' 'D3d.5 R -3 m:h' - '167:-R 3 2"c' 'D3d.6 R -3 c:h' - '168:P 6' 'C6.1 P 6' - '169:P 61' 'C6.2 P 61' - '170:P 65' 'C6.3 P 65' - '171:P 62' 'C6.4 P 62' - '172:P 64' 'C6.5 P 64' - '173:P 6c' 'C6.6 P 63' - '174:P -6' 'C3h.1 P -6' - '175:-P 6' 'C6h.1 P 6/m' - '176:-P 6c' 'C6h.2 P 63/m' - '177:P 6 2' 'D6.1 P 6 2 2' - '178:P 61 2 (0 0 5)' 'D6.2 P 61 2 2' - '179:P 65 2 (0 0 1)' 'D6.3 P 65 2 2' - '180:P 62 2 (0 0 4)' 'D6.4 P 62 2 2' - '181:P 64 2 (0 0 2)' 'D6.5 P 64 2 2' - '182:P 6c 2c' 'D6.6 P 63 2 2' - '183:P 6 -2' 'C6v.1 P 6 m m' - '184:P 6 -2c' 'C6v.2 P 6 c c' - '185:P 6c -2' 'C6v.3 P 63 c m' - '186:P 6c -2c' 'C6v.4 P 63 m c' - '187:P -6 2' 'D3h.1 P -6 m 2' - '188:P -6c 2' 'D3h.2 P -6 c 2' - '189:P -6 -2' 'D3h.3 P -6 2 m' - '190:P -6c -2c' 'D3h.4 P -6 2 c' - '191:-P 6 2' 'D6h.1 P 6/m m m' - '192:-P 6 2c' 'D6h.2 P 6/m c c' - '193:-P 6c 2' 'D6h.3 P 63/m c m' - '194:-P 6c 2c' 'D6h.4 P 63/m m c' - '195:P 2 2 3' 'T.1 P 2 3' - '196:F 2 2 3' 'T.2 F 2 3' - '197:I 2 2 3' 'T.3 I 2 3' - '198:P 2ac 2ab 3' 'T.4 P 21 3' - '199:I 2b 2c 3' 'T.5 I 21 3' - '200:-P 2 2 3' 'Th.1 P m -3' - '201:-P 2ab 2bc 3' 'Th.2 P n -3:2' - '202:-F 2 2 3' 'Th.3 F m -3' - '203:-F 2uv 2vw 3' 'Th.4 F d -3:2' - '204:-I 2 2 3' 'Th.5 I m -3' - '205:-P 2ac 2ab 3' 'Th.6 P a -3' - '206:-I 2b 2c 3' 'Th.7 I a -3' - '207:P 4 2 3' 'O.1 P 4 3 2' - '208:P 4n 2 3' 'O.2 P 42 3 2' - '209:F 4 2 3' 'O.3 F 4 3 2' - '210:F 4d 2 3' 'O.4 F 41 3 2' - '211:I 4 2 3' 'O.5 I 4 3 2' - '212:P 4acd 2ab 3' 'O.6 P 43 3 2' - '213:P 4bd 2ab 3' 'O.7 P 41 3 2' - '214:I 4bd 2c 3' 'O.8 I 41 3 2' - '215:P -4 2 3' 'Td.1 P -4 3 m' - '216:F -4 2 3' 'Td.2 F -4 3 m' - '217:I -4 2 3' 'Td.3 I -4 3 m' - '218:P -4n 2 3' 'Td.4 P -4 3 n' - '219:F -4a 2 3' 'Td.5 F -4 3 c' - '220:I -4bd 2c 3' 'Td.6 I -4 3 d' - '221:-P 4 2 3' 'Oh.1 P m -3 m' - '222:-P 4a 2bc 3' 'Oh.2 P n -3 n:2' - '223:-P 4n 2 3' 'Oh.3 P m -3 n' - '224:-P 4bc 2bc 3' 'Oh.4 P n -3 m:2' - '225:-F 4 2 3' 'Oh.5 F m -3 m' - '226:-F 4a 2 3' 'Oh.6 F m -3 c' - '227:-F 4vw 2vw 3' 'Oh.7 F d -3 m:2' - '228:-F 4ud 2vw 3' 'Oh.8 F d -3 c:2' - '229:-I 4 2 3' 'Oh.9 I m -3 m' - '230:-I 4bd 2c 3' 'Oh.10 I a -3 d' + _import.get [{'file':templ_enum.cif 'save':ref_set}] save_ From 41e092a737592315ab9b52c37572df006db518f3 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 20:55:08 +0800 Subject: [PATCH 09/12] update _type.purpose to reflect enumeration values --- cif_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index 63c9cf7..1d09006 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12532,7 +12532,7 @@ save_space_group.reference_setting ; _name.category_id space_group _name.object_id reference_setting - _type.purpose Describe + _type.purpose State _type.source Assigned _type.container Single _type.contents Text From d604f4f6ff3672c8e698d3ffc204144c58ca8920 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 21:51:49 +0800 Subject: [PATCH 10/12] small fixes --- cif_core.dic | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 1d09006..5b34a4b 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12512,10 +12512,6 @@ save_space_group.reference_setting Based on the symmetry table of R. W. Grosse-Kunstleve, ETH, Zurich. - The enumeration list may be extracted from the dictionary - and stored as a separate CIF that can be referred to as - required. - In the enumeration list, each reference setting is identified by Schoenflies symbol and by the Hermann-Mauguin symbol, augmented by :2 or :h suffixes as described above. @@ -12527,8 +12523,8 @@ save_space_group.reference_setting Grosse-Kunstleve, R. W. (2001). Xtal System of Crystallographic Programs, System Documentation. https://xtal.sourceforge.net/man/symmetry.html - (or follow links to Docs->Space-Group Symbols from - http://xtal.sourceforge.net). + or follow links to Docs->Space-Group Symbols from + http://xtal.sourceforge.net. ; _name.category_id space_group _name.object_id reference_setting From 0bd03a9ef1411f3eb53095562287ac2220f58f95 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 14 Jul 2026 22:29:36 +0800 Subject: [PATCH 11/12] replace brackets as I don't think there's been a release with this in it, it should be OK to remove. --- cif_core.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 5b34a4b..ac55144 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12523,8 +12523,8 @@ save_space_group.reference_setting Grosse-Kunstleve, R. W. (2001). Xtal System of Crystallographic Programs, System Documentation. https://xtal.sourceforge.net/man/symmetry.html - or follow links to Docs->Space-Group Symbols from - http://xtal.sourceforge.net. + (or follow links to Docs->Space-Group Symbols from + https://xtal.sourceforge.net). ; _name.category_id space_group _name.object_id reference_setting From c6dca2158b52fa4fd8334cb520d1621eaaf02e55 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 15 Jul 2026 09:15:04 +0800 Subject: [PATCH 12/12] Update link chain Co-authored-by: Antanas Vaitkus --- cif_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_core.dic b/cif_core.dic index ac55144..154d62c 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -12523,7 +12523,7 @@ save_space_group.reference_setting Grosse-Kunstleve, R. W. (2001). Xtal System of Crystallographic Programs, System Documentation. https://xtal.sourceforge.net/man/symmetry.html - (or follow links to Docs->Space-Group Symbols from + (or follow links to Documentation->Xtal Users Manual->Symmetry from https://xtal.sourceforge.net). ; _name.category_id space_group