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templ_enum.cif
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#\#CIF_2.0
##############################################################################
# #
# TEMPLATE DICTIONARY OF COMMONLY USED ENUMERATIONS #
# #
##############################################################################
data_COM_VAL
_dictionary.title COM_VAL
_dictionary.class Template
_dictionary.version 1.4.9
_dictionary.date 2025-02-10
_dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_enum.cif
_dictionary.ddl_conformance 4.2.0
_description.text
;
This dictionary contains commonly used enumeration value sets that
are imported into CIF dictionaries.
;
#---------------------------------------------------------------------------
save_h_m_ref
loop_
_enumeration_set.state
_enumeration_set.detail
'P 1' ' 1 C1.1'
'P -1' ' 2 Ci.1'
'P 2' ' 3 C2.1'
'P 21' ' 4 C2.2'
'C 2' ' 5 C2.3'
'P m' ' 6 Cs.1'
'P c' ' 7 Cs.2'
'C m' ' 8 Cs.3'
'C c' ' 9 Cs.4'
'P 2/m' ' 10 C2h.1'
'P 21/m' ' 11 C2h.2'
'C 2/m' ' 12 C2h.3'
'P 2/c' ' 13 C2h.4'
'P 21/c' ' 14 C2h.5'
'C 2/c' ' 15 C2h.6'
'P 2 2 2' ' 16 D2.1'
'P 2 2 21' ' 17 D2.2'
'P 21 21 2' ' 18 D2.3'
'P 21 21 21' ' 19 D2.4'
'C 2 2 21' ' 20 D2.5'
'C 2 2 2' ' 21 D2.6'
'F 2 2 2' ' 22 D2.7'
'I 2 2 2' ' 23 D2.8'
'I 21 21 21' ' 24 D2.9'
'P m m 2' ' 25 C2v.1'
'P m c 21' ' 26 C2v.2'
'P c c 2' ' 27 C2v.3'
'P m a 2' ' 28 C2v.4'
'P c a 21' ' 29 C2v.5'
'P n c 2' ' 30 C2v.6'
'P m n 21' ' 31 C2v.7'
'P b a 2' ' 32 C2v.8'
'P n a 21' ' 33 C2v.9'
'P n n 2' ' 34 C2v.10'
'C m m 2' ' 35 C2v.11'
'C m c 21' ' 36 C2v.12'
'C c c 2' ' 37 C2v.13'
'A m m 2' ' 38 C2v.14'
'A e m 2' ' 39 C2v.15'
'A m a 2' ' 40 C2v.16'
'A e a 2' ' 41 C2v.17'
'F m m 2' ' 42 C2v.18'
'F d d 2' ' 43 C2v.19'
'I m m 2' ' 44 C2v.20'
'I b a 2' ' 45 C2v.21'
'I m a 2' ' 46 C2v.22'
'P m m m' ' 47 D2h.1'
'P n n n' ' 48 D2h.2'
'P c c m' ' 49 D2h.3'
'P b a n' ' 50 D2h.4'
'P m m a' ' 51 D2h.5'
'P n n a' ' 52 D2h.6'
'P m n a' ' 53 D2h.7'
'P c c a' ' 54 D2h.8'
'P b a m' ' 55 D2h.9'
'P c c n' ' 56 D2h.10'
'P b c m' ' 57 D2h.11'
'P n n m' ' 58 D2h.12'
'P m m n' ' 59 D2h.13'
'P b c n' ' 60 D2h.14'
'P b c a' ' 61 D2h.15'
'P n m a' ' 62 D2h.16'
'C m c m' ' 63 D2h.17'
'C m c e' ' 64 D2h.18'
'C m m m' ' 65 D2h.19'
'C c c m' ' 66 D2h.20'
'C m m e' ' 67 D2h.21'
'C c c e' ' 68 D2h.22'
'F m m m' ' 69 D2h.23'
'F d d d' ' 70 D2h.24'
'I m m m' ' 71 D2h.25'
'I b a m' ' 72 D2h.26'
'I b c a' ' 73 D2h.27'
'I m m a' ' 74 D2h.28'
'P 4' ' 75 C4.1'
'P 41' ' 76 C4.2'
'P 42' ' 77 C4.3'
'P 43' ' 78 C4.4'
'I 4' ' 79 C4.5'
'I 41' ' 80 C4.6'
'P -4' ' 81 S4.1'
'I -4' ' 82 S4.2'
'P 4/m' ' 83 C4h.1'
'P 42/m' ' 84 C4h.2'
'P 4/n' ' 85 C4h.3'
'P 42/n' ' 86 C4h.4'
'I 4/m' ' 87 C4h.5'
'I 41/a' ' 88 C4h.6'
'P 4 2 2' ' 89 D4.1'
'P 4 21 2' ' 90 D4.2'
'P 41 2 2' ' 91 D4.3'
'P 41 21 2' ' 92 D4.4'
'P 42 2 2' ' 93 D4.5'
'P 42 21 2' ' 94 D4.6'
'P 43 2 2' ' 95 D4.7'
'P 43 21 2' ' 96 D4.8'
'I 4 2 2' ' 97 D4.9'
'I 41 2 2' ' 98 D4.10'
'P 4 m m' ' 99 C4v.1'
'P 4 b m' '100 C4v.2'
'P 42 c m' '101 C4v.3'
'P 42 n m' '102 C4v.4'
'P 4 c c' '103 C4v.5'
'P 4 n c' '104 C4v.6'
'P 42 m c' '105 C4v.7'
'P 42 b c' '106 C4v.8'
'I 4 m m' '107 C4v.9'
'I 4 c m' '108 C4v.10'
'I 41 m d' '109 C4v.11'
'I 41 c d' '110 C4v.12'
'P -4 2 m' '111 D2d.1'
'P -4 2 c' '112 D2d.2'
'P -4 21 m' '113 D2d.3'
'P -4 21 c' '114 D2d.4'
'P -4 m 2' '115 D2d.5'
'P -4 c 2' '116 D2d.6'
'P -4 b 2' '117 D2d.7'
'P -4 n 2' '118 D2d.8'
'I -4 m 2' '119 D2d.9'
'I -4 c 2' '120 D2d.10'
'I -4 2 m' '121 D2d.11'
'I -4 2 d' '122 D2d.12'
'P 4/m m m' '123 D4h.1'
'P 4/m c c' '124 D4h.2'
'P 4/n b m' '125 D4h.3'
'P 4/n n c' '126 D4h.4'
'P 4/m b m' '127 D4h.5'
'P 4/m n c' '128 D4h.6'
'P 4/n m m' '129 D4h.7'
'P 4/n c c' '130 D4h.8'
'P 42/m m c' '131 D4h.9'
'P 42/m c m' '132 D4h.10'
'P 42/n b c' '133 D4h.11'
'P 42/n n m' '134 D4h.12'
'P 42/m b c' '135 D4h.13'
'P 42/m n m' '136 D4h.14'
'P 42/n m c' '137 D4h.15'
'P 42/n c m' '138 D4h.16'
'I 4/m m m' '139 D4h.17'
'I 4/m c m' '140 D4h.18'
'I 41/a m d' '141 D4h.19'
'I 41/a c d' '142 D4h.20'
'P 3' '143 C3.1'
'P 31' '144 C3.2'
'P 32' '145 C3.3'
'R 3' '146 C3.4'
'P -3' '147 C3i.1'
'R -3' '148 C3i.2'
'P 3 1 2' '149 D3.1'
'P 3 2 1' '150 D3.2'
'P 31 1 2' '151 D3.3'
'P 31 2 1' '152 D3.4'
'P 32 1 2' '153 D3.5'
'P 32 2 1' '154 D3.6'
'R 3 2' '155 D3.7'
'P 3 m 1' '156 C3v.1'
'P 3 1 m' '157 C3v.2'
'P 3 c 1' '158 C3v.3'
'P 3 1 c' '159 C3v.4'
'R 3 m' '160 C3v.5'
'R 3 c' '161 C3v.6'
'P -3 1 m' '162 D3d.1'
'P -3 1 c' '163 D3d.2'
'P -3 m 1' '164 D3d.3'
'P -3 c 1' '165 D3d.4'
'R -3 m' '166 D3d.5'
'R -3 c' '167 D3d.6'
'P 6' '168 C6.1'
'P 61' '169 C6.2'
'P 65' '170 C6.3'
'P 62' '171 C6.4'
'P 64' '172 C6.5'
'P 63' '173 C6.6'
'P -6' '174 C3h.1'
'P 6/m ' '175 C6h.1'
'P 63/m' '176 C6h.2'
'P 6 2 2' '177 D6.1'
'P 61 2 2' '178 D6.2'
'P 65 2 2' '179 D6.3'
'P 62 2 2' '180 D6.4'
'P 64 2 2' '181 D6.5'
'P 63 2 2' '182 D6.6'
'P 6 m m' '183 C6v.1'
'P 6 c c' '184 C6v.2'
'P 63 c m' '185 C6v.3'
'P 63 m c' '186 C6v.4'
'P -6 m 2' '187 D3h.1'
'P -6 c 2' '188 D3h.2'
'P -6 2 m' '189 D3h.3'
'P -6 2 c' '190 D3h.4'
'P 6/m m m' '191 D6h.1'
'P 6/m c c' '192 D6h.2'
'P 63/m c m' '193 D6h.3'
'P 63/m m c' '194 D6h.4'
'P 2 3' '195 T.1'
'F 2 3' '196 T.2'
'I 2 3' '197 T.3'
'P 21 3' '198 T.4'
'I 21 3' '199 T.5'
'P m -3' '200 Th.1'
'P n -3' '201 Th.2'
'F m -3' '202 Th.3'
'F d -3' '203 Th.4'
'I m -3' '204 Th.5'
'P a -3' '205 Th.6'
'I a -3' '206 Th.7'
'P 4 3 2' '207 O.1'
'P 42 3 2' '208 O.2'
'F 4 3 2' '209 O.3'
'F 41 3 2' '210 O.4'
'I 4 3 2' '211 O.5'
'P 43 3 2' '212 O.6'
'P 41 3 2' '213 O.7'
'I 41 3 2' '214 O.8'
'P -4 3 m' '215 Td.1'
'F -4 3 m' '216 Td.2'
'I -4 3 m' '217 Td.3'
'P -4 3 n' '218 Td.4'
'F -4 3 c' '219 Td.5'
'I -4 3 d' '220 Td.6'
'P m -3 m' '221 Oh.1'
'P n -3 n' '222 Oh.2'
'P m -3 n' '223 Oh.3'
'P n -3 m' '224 Oh.4'
'F m -3 m' '225 Oh.5'
'F m -3 c' '226 Oh.6'
'F d -3 m' '227 Oh.7'
'F d -3 c' '228 Oh.8'
'I m -3 m' '229 Oh.9'
'I a -3 d' '230 Oh.10'
save_
save_ref_set
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_schoenflies
loop_
_enumeration_set.state
C1.1 Ci.1
C2.1 C2.2 C2.3
Cs.1 Cs.2 Cs.3 Cs.4
C2h.1 C2h.2 C2h.3 C2h.4 C2h.5 C2h.6
D2.1 D2.2 D2.3 D2.4 D2.5 D2.6 D2.7 D2.8 D2.9
C2v.1 C2v.2 C2v.3 C2v.4 C2v.5 C2v.6 C2v.7 C2v.8 C2v.9 C2v.10
C2v.11 C2v.12 C2v.13 C2v.14 C2v.15 C2v.16 C2v.17 C2v.18 C2v.19
C2v.20 C2v.21 C2v.22
D2h.1 D2h.2 D2h.3 D2h.4 D2h.5 D2h.6 D2h.7 D2h.8 D2h.9 D2h.10
D2h.11 D2h.12 D2h.13 D2h.14 D2h.15 D2h.16 D2h.17 D2h.18 D2h.19
D2h.20 D2h.21 D2h.22 D2h.23 D2h.24 D2h.25 D2h.26 D2h.27 D2h.28
C4.1 C4.2 C4.3 C4.4 C4.5 C4.6
S4.1 S4.2
C4h.1 C4h.2 C4h.3 C4h.4 C4h.5 C4h.6
D4.1 D4.2 D4.3 D4.4 D4.5 D4.6 D4.7 D4.8 D4.9 D4.10
C4v.1 C4v.2 C4v.3 C4v.4 C4v.5 C4v.6 C4v.7 C4v.8 C4v.9 C4v.10
C4v.11 C4v.12
D2d.1 D2d.2 D2d.3 D2d.4 D2d.5 D2d.6 D2d.7 D2d.8 D2d.9 D2d.10
D2d.11 D2d.12
D4h.1 D4h.2 D4h.3 D4h.4 D4h.5 D4h.6 D4h.7 D4h.8 D4h.9 D4h.10
D4h.11 D4h.12 D4h.13 D4h.14 D4h.15 D4h.16 D4h.17 D4h.18 D4h.19
D4h.20
C3.1 C3.2 C3.3 C3.4
C3i.1 C3i.2
D3.1 D3.2 D3.3 D3.4 D3.5 D3.6 D3.7
C3v.1 C3v.2 C3v.3 C3v.4 C3v.5 C3v.6
D3d.1 D3d.2 D3d.3 D3d.4 D3d.5 D3d.6
C6.1 C6.2 C6.3 C6.4 C6.5 C6.6
C3h.1
C6h.1 C6h.2
D6.1 D6.2 D6.3 D6.4 D6.5 D6.6
C6v.1 C6v.2 C6v.3 C6v.4
D3h.1 D3h.2 D3h.3 D3h.4
D6h.1 D6h.2 D6h.3 D6h.4
T.1 T.2 T.3 T.4 T.5
Th.1 Th.2 Th.3 Th.4 Th.5 Th.6 Th.7
O.1 O.2 O.3 O.4 O.5 O.6 O.7 O.8
Td.1 Td.2 Td.3 Td.4 Td.5 Td.6
Oh.1 Oh.2 Oh.3 Oh.4 Oh.5 Oh.6 Oh.7 Oh.8 Oh.9 Oh.10
save_
save_colour_rgb
loop_
_enumeration_set.state
_enumeration_set.detail
black '[ 000, 000, 000 ]'
white '[ 255, 255, 255 ]'
grey '[ 192, 192, 192 ]'
gray '[ 192, 192, 192 ]' #prefer 'grey'
grey_light '[ 211, 211, 211 ]'
grey_slate '[ 112, 128, 144 ]'
grey_steel '[ 136, 139, 141 ]'
blue '[ 000, 000, 255 ]'
blue_light '[ 176, 224, 230 ]'
blue_medium '[ 000, 000, 205 ]'
blue_dark '[ 025, 025, 112 ]'
blue_navy '[ 000, 000, 128 ]'
blue_royal '[ 065, 105, 225 ]'
blue_sky '[ 135, 206, 235 ]'
blue_steel '[ 070, 130, 180 ]'
turquoise '[ 064, 224, 208 ]'
colourless '[ ., ., . ]'
cyan '[ 000, 255, 255 ]'
cyan_light '[ 224, 255, 255 ]'
green '[ 000, 255, 000 ]'
green_light '[ 152, 251, 152 ]'
green_dark '[ 000, 100, 000 ]'
green_sea '[ 046, 139, 087 ]'
green_lime '[ 050, 205, 050 ]'
green_olive '[ 107, 142, 035 ]'
green_khaki '[ 240, 230, 140 ]'
yellow '[ 255, 255, 000 ]'
yellow_light '[ 255, 255, 224 ]'
yellow_gold '[ 255, 215, 000 ]'
brown '[ 165, 042, 042 ]'
brown_sienna '[ 160, 082, 045 ]'
brown_beige '[ 245, 245, 220 ]'
brown_tan '[ 210, 180, 140 ]'
salmon '[ 250, 128, 114 ]'
salmon_light '[ 255, 160, 122 ]'
salmon_dark '[ 233, 150, 122 ]'
orange '[ 255, 165, 000 ]'
orange_dark '[ 255, 140, 000 ]'
red '[ 255, 000, 000 ]'
red_coral '[ 255, 127, 080 ]'
red_tomato '[ 255, 099, 071 ]'
red_orange '[ 255, 069, 000 ]'
red_violet '[ 219, 112, 147 ]'
red_maroon '[ 176, 048, 096 ]'
pink '[ 255, 192, 203 ]'
pink_light '[ 255, 182, 193 ]'
pink_deep '[ 255, 020, 147 ]'
pink_hot '[ 255, 105, 180 ]'
violet '[ 238, 130, 238 ]'
violet_red '[ 208, 032, 144 ]'
violet_magenta '[ 255, 000, 255 ]'
violet_dark '[ 148, 000, 211 ]'
violet_blue '[ 138, 043, 226 ]'
save_
save_database_list
loop_
_enumeration_set.state
_enumeration_set.detail
BIncStrDB 'Bilbao Modulated Structures Database'
CAS 'Chemical Abstracts'
COD 'Crystallography Open Database'
CSD 'Cambridge Structural Database'
ICSD 'Inorganic Crystal Structure Database'
MDF 'Metals Data File'
NDB 'Nucleic Acid Database'
PDB 'Protein Data Bank'
PDF 'Powder Diffraction File (JCPDS/ICDD)'
RCSB 'Research Collaboratory for Structural Bioinformatics'
EBI 'European Bioinformatics Institute'
save_
save_element_symbol
loop_
_enumeration_set.state
_enumeration_set.detail
Ac Actinium
Ag Silver
Al Aluminum
Am Americium
Ar Argon
As Arsenic
At Astatine
Au Gold
B Boron
Ba Barium
Be Beryllium
Bh Bohrium
Bi Bismuth
Bk Berkelium
Br Bromine
C Carbon
Ca Calcium
Cd Cadmium
Ce Cerium
Cf Californium
Cl Chlorine
Cm Curium
Cn Copernicium
Co Cobalt
Cr Chromium
Cs Cesium
Cu Copper
D Deuterium
Db Dubnium
Ds Darmstadtium
Dy Dysprosium
Er Erbium
Es Einsteinium
Eu Europium
F Fluorine
Fe Iron
Fl Flerovium
Fm Fermium
Fr Francium
Ga Gallium
Gd Gadolinium
Ge Germanium
H Hydrogen
He Helium
Hf Hafnium
Hg Mercury
Ho Holmium
Hs Hassium
I Iodine
In Indium
Ir Iridium
K Potassium
Kr Krypton
La Lanthanum
Li Lithium
Lr Lawrencium
Lu Lutetium
Lv Livermorium
Mc Moscovium
Md Mendelevium
Mg Magnesium
Mn Manganese
Mo Molybdenum
Mt Meitnerium
N Nitrogen
Na Sodium
Nb Niobium
Nd Neodymium
Ne Neon
Nh Nihonium
Ni Nickel
No Nobelium
Np Neptunium
O Oxygen
Og Oganesson
Os Osmium
P Phosphorus
Pa Protactinium
Pb Lead
Pd Palladium
Pm Promethium
Po Polonium
Pr Praseodymium
Pt Platinum
Pu Plutonium
Ra Radium
Rb Rubidium
Re Rhenium
Rf Rutherfordium
Rg Roentgenium
Rh Rhodium
Rn Radon
Ru Ruthenium
S Sulfur
Sb Antimony
Sc Scandium
Se Selenium
Sg Seaborgium
Si Silicon
Sm Samarium
Sn Tin
Sr Strontium
Ta Tantalum
Tb Terbium
Tc Technetium
Te Tellurium
Th Thorium
Ti Titanium
Tl Thallium
Tm Thulium
Ts Tennessine
U Uranium
V Vanadium
W Tungsten
Xe Xenon
Y Yttrium
Yb Ytterbium
Zn Zinc
Zr Zirconium
save_
save_units_code
loop_
_enumeration_set.state
_enumeration_set.detail
'none' "dimensionless - e.g. a ratio, factor, weight or scale"
'unspecified'
"no units supplied - the correct units should be derived based on the context"
'coulomb' "electronic charge in coulombs"
'electron_volts' "electronic charge in electron volts eV"
'metres' "length 'metres (metres * 10^(0))'"
'centimetres' "length 'centimetres (metres * 10^( -2))'"
'millimetres' "length 'millimetres (metres * 10^( -3))'"
'micrometres' "length 'micrometres (metres * 10^( -6))'"
'nanometres' "length 'nanometres (metres * 10^( -9))'"
'angstroms' "length 'angstroms (metres * 10^(-10))'"
'picometres' "length 'picometres (metres * 10^(-12))'"
'femtometres' "length 'femtometres (metres * 10^(-15))'"
'reciprocal_centimetres'
"per_length 'reciprocal centimetres (metres * 10^( -2)^-1)'"
'reciprocal_millimetres'
"per_length 'reciprocal millimetres (metres * 10^( -3)^-1)'"
'reciprocal_nanometres'
"per-length 'reciprocal nanometres (metres * 10^( -9)^-1)'"
'reciprocal_angstroms'
"per-length 'reciprocal angstroms (metres * 10^(-10)^-1)'"
'reciprocal_angstrom_squared'
"per-area 'reciprocal angstroms^2'"
'reciprocal_picometres'
"per-length 'reciprocal picometres (metres * 10^(-12)^-1)'"
'reciprocal_angstroms_per_pixel'
"unit for electron diffraction camera constant calibration factor"
'nanometre_squared'
"length_squared 'nanometres squared (metres * 10^( -9))^2'"
'angstrom_squared'
"length_squared 'angstroms squared (metres * 10^(-10))^2'"
'8pi_angstroms_squared'
"length_squared '8pi^2 * angstroms squared (metres * 10^(-10))^2'"
'picometre_squared'
"length_squared 'picometres squared (metres * 10^(-12))^2'"
'femtometre_squared'
"length_squared 'femtometres squared (metres * 10^(-15))^2'"
'nanometre_cubed'
"length_cubed 'nanometres cubed (metres * 10^( -9))^3'"
'angstrom_cubed'
"length_cubed 'angstroms cubed (metres * 10^(-10))^3'"
'picometre_cubed'
"length_cubed 'picometres cubed (metres * 10^(-12))^3'"
'grams_per_centimetre_cubed' "density 'grams per cubic centimetre'"
'kilograms_per_metre_cubed' "density 'kilograms per cubic metre'"
'megagrams_per_metre_cubed' "density 'megagrams per cubic metre'"
'angstrom_cubed_per_dalton' "density 'angstrom cubed per dalton'"
'millimetres_squared_per_gram' "mass absorption 'square millimetres per gram'"
'centimetres_squared_per_gram' "mass absorption 'square centimetres per gram'"
'kilopascals' "pressure 'kilopascals'"
'gigapascals' "pressure 'gigapascals'"
'hours' "time 'hours'"
'minutes' "time 'minutes'"
'seconds' "time 'seconds'"
'microseconds' "time 'microseconds'"
'hertz' "frequency 'reciprocal seconds'"
'degrees' "angle 'degrees (of arc)'"
'cycles' "phase 'angle in 360 degree arcs'"
'radians' "angle 'radians'"
'degrees_squared' "angle 'degrees (of arc)'"
'degree_per_minute' "rotation_per_time 'degrees (of arc) per minute'"
'Celsius' "temperature 'degrees (of temperature) Celsius'"
'kelvins' "temperature 'temperature in kelvins'"
'kelvins_per_minute' "cooling rate 'kelvins per minute'"
'electrons' "electrons 'electrons'"
'electron_squared' "electrons-squared 'electrons squared'"
'electrons_per_angstrom'
"electrostatic potential in Gaussian unit system: 1 V = 0.069420 e/angstrom (electron diffraction) 'electrons per angstrom (electrons * (metres * 10^(-10))^(-1))'"
'electrons_per_nanometre_cubed'
"electron-density 'electrons per nanometres cubed (electrons * (metres * 10^( -9))^(-3))'"
'electrons_per_angstrom_cubed'
"electron-density 'electrons per angstroms cubed (electrons * (metres * 10^(-10))^(-3))'"
'electrons_per_picometre_cubed'
"electron-density 'electrons per picometres cubed (electrons * (metres * 10^(-12))^(-3))'"
'electrons_per_angstrom_squared_per_second'
"electron flux density 'electrons per angstrom squared per second (electrons * (metres * 10^(-10))^(-2) * (seconds^(-1)))'"
'femtometres_per_angstrom_cubed'
"scattering-length-density 'femtometres per angstroms cubed (10^-6 * (metres * 10^(-10))^(-2))'"
'dalton' "standard atomic mass unit"
'pixels_per_millimetre' "area resolution unit"
'pixels_per_element' "area resolution unit"
'kilowatts' "power 'kilowatts'"
'milliamperes' "current 'milliamperes'"
'kilovolts' "emf 'kilovolts'"
'volt_squared' "emf 'volts squared'"
'Bohr_magnetons' "magnetic moment"
'arbitrary' "arbitrary 'arbitrary system of units'"
'counts_per_photon' "measure of gain used in array detectors"
'counts' "counts from a detector"
'counts_per_second' "counts from a detector per second of count time"
'photons_per_second' "photons registered in one second"
'photons_per_millimetre_squared_per_second'
"electromagnetic radiation flux density 'photons per millimetre squared per second (photons * (metres * 10^(-3))^(-2) * (seconds^(-1)))'"
'neutrons_per_millimetre_squared_per_second'
"neutron flux density 'neutrons per millimetre squared per second (neutrons * (metres * 10^(-3))^(-2) * (seconds^(-1)))'"
'megagray' "radiation dose 'megagrays'"
'microseconds_per_angstrom' "TOF coefficient '(seconds * 10^(-6)) * (metres * 10^(-10)^(-1))'"
'microseconds_per_angstrom_squared' "TOF coefficient '(seconds * 10^(-6)) * (metres * 10^(-10)^(-2))'"
'microseconds_per_angstrom_cubed' "TOF coefficient '(seconds * 10^(-6)) * (metres * 10^(-10)^(-3))'"
'angstroms_per_microsecond' "TOF coefficient '(metres * 10^(-10)) * (seconds * 10^(-6)^(-1))'"
'electron_volts_per_angstrom' "force 'electron volts per angstrom (eV * (metres * 10^(-10)^(-1)))'"
save_
#---------------------------------------------------------------------------
save_atomic_number
_units.code none
loop_
_enumeration_default.index
_enumeration_default.value
H 1 D 1 He 2 Li 3 Be 4
B 5 C 6 N 7 O 8 F 9
Ne 10 Na 11 Mg 12 Al 13 Si 14
P 15 S 16 Cl 17 Ar 18 K 19
Ca 20 Sc 21 Ti 22 V 23 Cr 24
Mn 25 Fe 26 Co 27 Ni 28 Cu 29
Zn 30 Ga 31 Ge 32 As 33 Se 34
Br 35 Kr 36 Rb 37 Sr 38 Y 39
Zr 40 Nb 41 Mo 42 Tc 43 Ru 44
Rh 45 Pd 46 Ag 47 Cd 48 In 49
Sn 50 Sb 51 Te 52 I 53 Xe 54
Cs 55 Ba 56 La 57 Ce 58 Pr 59
Nd 60 Pm 61 Sm 62 Eu 63 Gd 64
Tb 65 Dy 66 Ho 67 Er 68 Tm 69
Yb 70 Lu 71 Hf 72 Ta 73 W 74
Re 75 Os 76 Ir 77 Pt 78 Au 79
Hg 80 Tl 81 Pb 82 Bi 83 Po 84
At 85 Rn 86 Fr 87 Ra 88 Ac 89
Th 90 Pa 91 U 92 Np 93 Pu 94
Am 95 Cm 96 Bk 97 Cf 98 Es 99
Fm 100 Md 101 No 102 Lr 103 Rf 104
Db 105 Sg 106 Bh 107 Hs 108 Mt 109
Ds 110 Rg 111 Cn 112 Nh 113 Fl 114
Mc 115 Lv 116 Ts 117 Og 118
save_
save_electron_count
_units.code none
loop_
_enumeration_default.index
_enumeration_default.value
H 01 D 01 H1- 02 He 02 Li 03
Li1+ 02 Be 04 Be2+ 02 B 05 C 06
N 07 O 08 O1- 09 F 09 F1- 10
Ne 10 Na 11 Na1+ 10 Mg 12 Mg2+ 10
Al 13 Al3+ 10 Si 14 Si4+ 10 P 15
S 16 Cl 17 Cl1- 18 Ar 18 K 19
K1+ 18 Ca 20 Ca2+ 18 Sc 21 Sc3+ 18
Ti 22 Ti2+ 20 Ti3+ 19 Ti4+ 18 V 23
V2+ 21 V3+ 20 V5+ 18 Cr 24 Cr2+ 22
Cr3+ 21 Mn 25 Mn2+ 23 Mn3+ 22 Mn4+ 21
Fe 26 Fe2+ 24 Fe3+ 23 Co 27 Co2+ 25
Co3+ 24 Ni 28 Ni2+ 26 Ni3+ 25 Cu 29
Cu1+ 28 Cu2+ 27 Zn 30 Zn2+ 28 Ga 31
Ga3+ 28 Ge 32 Ge4+ 28 As 33 Se 34
Br 35 Br1- 36 Kr 36 Rb 37 Rb1+ 36
Sr 38 Sr2+ 36 Y 39 Y3+ 36 Zr 40
Zr4+ 36 Nb 41 Nb3+ 38 Nb5+ 36 Mo 42
Mo3+ 39 Mo5+ 37 Mo6+ 36 Tc 43 Ru 44
Ru3+ 41 Ru4+ 40 Rh 45 Rh3+ 42 Rh4+ 41
Pd 46 Pd2+ 44 Pd4+ 42 Ag 47 Ag1+ 46
Ag2+ 45 Cd 48 Cd2+ 46 In 49 In3+ 46
Sn 50 Sn2+ 48 Sn4+ 46 Sb 51 Sb3+ 48
Sb5+ 46 Te 52 I 53 I1- 54 Xe 54
Cs 55 Cs1+ 54 Ba 56 Ba2+ 54 La 57
La3+ 54 Ce 58 Ce3+ 55 Ce4+ 54 Pr 59
Pr3+ 56 Pr4+ 55 Nd 60 Nd3+ 57 Pm 61
Sm 62 Sm3+ 59 Eu 63 Eu2+ 61 Eu3+ 60
Gd 64 Gd3+ 61 Tb 65 Tb3+ 62 Dy 66
Dy3+ 63 Ho 67 Ho3+ 64 Er 68 Er3+ 65
Tm 69 Tm3+ 66 Yb 70 Yb2+ 68 Yb3+ 67
Lu 71 Lu3+ 68 Hf 72 Hf4+ 68 Ta 73
Ta5+ 68 W 74 W6+ 68 Re 75 Os 76
Os4+ 72 Ir 77 Ir3+ 74 Ir4+ 73 Pt 78
Pt2+ 76 Pt4+ 74 Au 79 Au1+ 78 Au3+ 76
Hg 80 Hg1+ 79 Hg2+ 78 Tl 81 Tl1+ 80
Tl3+ 78 Pb 82 Pb2+ 80 Pb4+ 78 Bi 83
Bi3+ 80 Bi5+ 78 Po 84 At 85 Rn 86
Fr 87 Ra 88 Ra2+ 86 Ac 89 Ac3+ 86
Th 90 Th4+ 86 Pa 91 U 92 U3+ 89
U4+ 88 U6+ 86 Np 93 Np3+ 90 Np4+ 89
Np6+ 87 Pu 94 Pu3+ 91 Pu4+ 90 Pu6+ 88
Am 95 Cm 96 Bk 97 Cf 98
save_
save_ion_to_element
loop_
_enumeration_default.index
_enumeration_default.value
H H D D H1- H He He Li Li
Li1+ Li Be Be Be2+ Be B B C C
N N O O O1- O F F F1- F
Ne Ne Na Na Na1+ Na Mg Mg Mg2+ Mg
Al Al Al3+ Al Si Si Si4+ Si P P
S S Cl Cl Cl1- Cl Ar Ar K K
K1+ K Ca Ca Ca2+ Ca Sc Sc Sc3+ Sc
Ti Ti Ti2+ Ti Ti3+ Ti Ti4+ Ti V V
V2+ V V3+ V V5+ V Cr Cr Cr2+ Cr
Cr3+ Cr Mn Mn Mn2+ Mn Mn3+ Mn Mn4+ Mn
Fe Fe Fe2+ Fe Fe3+ Fe Co Co Co2+ Co
Co3+ Co Ni Ni Ni2+ Ni Ni3+ Ni Cu Cu
Cu1+ Cu Cu2+ Cu Zn Zn Zn2+ Zn Ga Ga
Ga3+ Ga Ge Ge Ge4+ Ge As As Se Se
Br Br Br1- Br Kr Kr Rb Rb Rb1+ Rb