#CCP4I VERSION CCP4Interface 0.12 #CCP4I SCRIPT REFERENCE crystal #CCP4I DATE 25/05/98 16:05:30 #CCP4I USER ccp4i # # NB Data in this file probably only covers non-centro space groups # #CCP4I DATA LAUE # # Groups of space groups with identical point group symmetry # - can be problematic to determine true space group # currently relevant as possible alternative space groups to try in aMoRe # Info taken from DENZO manual # (Includes enantiomorphs, but doesn't distinguish them # The order is not particularly rational) # 198 195 213 212 208 207 199 197 211 214 210 209 144 143 145 151 149 153 152 150 154 169 168 170 171 172 173 178 177 179 180 181 182 76 75 77 78 92 89 90 91 95 93 94 96 1094 80 79 98 97 19 16 17 18 1017 2017 2018 3018 20 21 1020 1021 24 23 1023 4 3 1003 1004 # #CCP4I DATA PATTERSON # # Header lines are: # spgp_# spgp_name patterson_spgp_# patterson_spgp_name #_harker_sections # # Harker sections are listed on the subsequent lines # # Info generated using EJDs harker.f jiffy # 1 P1 2 PG1 0 3 P2 10 PG2 1 Y = 0.0000 2X 0 2Z 4 P21 10 PG2 1 Y = 0.5000 2X 1/2 2Z 5 C2 12 PG2 2 Y = 0.0000 2X 0 2Z Y = 0.5000 2X+1/2 1/2 2Z 16 P222 47 PG222 3 X = 0.0000 0 2Y 2Z Y = 0.0000 2X 0 2Z Z = 0.0000 2X 2Y 0 17 P2221 47 PG222 3 X = 0.0000 0 2Y 2Z Y = 0.0000 2X 0 2Z+1/2 Z = 0.5000 2X 2Y 1/2 18 P21212 47 PG222 3 X = 0.5000 1/2 2Y+1/2 2Z Y = 0.5000 2X+1/2 1/2 2Z Z = 0.0000 2X 2Y 0 19 P212121 47 PG222 3 X = 0.5000 1/2 2Y+1/2 2Z Y = 0.5000 2X 1/2 2Z+1/2 Z = 0.5000 2X+1/2 2Y 1/2 20 C2221 65 PG222 5 X = 0.0000 0 2Y 2Z X = 0.5000 1/2 2Y+1/2 2Z Y = 0.0000 2X 0 2Z+1/2 Y = 0.5000 2X+1/2 1/2 2Z+1/2 Z = 0.5000 2X 2Y 1/2 2X+1/2 2Y+1/2 1/2 21 C222 65 PG222 5 X = 0.0000 0 2Y 2Z X = 0.5000 1/2 2Y+1/2 2Z Y = 0.0000 2X 0 2Z Y = 0.5000 2X+1/2 1/2 2Z Z = 0.0000 2X 2Y 0 2X+1/2 2Y+1/2 0 22 F222 69 PG222 6 X = 0.0000 0 2Y 2Z 0 2Y+1/2 2Z+1/2 X = 0.5000 1/2 2Y 2Z+1/2 1/2 2Y+1/2 2Z Y = 0.0000 2X 0 2Z 2X+1/2 0 2Z+1/2 Y = 0.5000 2X 1/2 2Z+1/2 2X+1/2 1/2 2Z Z = 0.0000 2X 2Y 0 2X+1/2 2Y+1/2 0 Z = 0.5000 2X 2Y+1/2 1/2 2X+1/2 2Y 1/2 23 I222 71 PG222 6 X = 0.0000 0 2Y 2Z X = 0.5000 1/2 2Y+1/2 2Z+1/2 Y = 0.0000 2X 0 2Z Y = 0.5000 2X+1/2 1/2 2Z+1/2 Z = 0.0000 2X 2Y 0 Z = 0.5000 2X+1/2 2Y+1/2 1/2 24 I212121 71 PG222 6 X = 0.0000 0 2Y 2Z+1/2 X = 0.5000 1/2 2Y+1/2 2Z Y = 0.0000 2X+1/2 0 2Z Y = 0.5000 2X 1/2 2Z+1/2 Z = 0.0000 2X 2Y+1/2 0 Z = 0.5000 2X+1/2 2Y 1/2 75 P4 83 PG4 1 Z = 0.0000 2X 2Y 0 X+Y -X+Y 0 X-Y X+Y 0 76 P41 83 PG4 3 Z = 0.2500 X-Y X+Y 1/4 Z = 0.7500 X+Y -X+Y 3/4 Z = 0.5000 2X 2Y 1/2 77 P42 83 PG4 2 Z = 0.0000 2X 2Y 0 Z = 0.5000 X+Y -X+Y 1/2 X-Y X+Y 1/2 78 P43 83 PG4 3 Z = 0.2500 X+Y -X+Y 1/4 Z = 0.7500 X-Y X+Y 3/4 Z = 0.5000 2X 2Y 1/2 79 I4 87 PG4 2 Z = 0.0000 2X 2Y 0 X+Y -X+Y 0 X-Y X+Y 0 Z = 0.5000 2X+1/2 2Y+1/2 1/2 X+Y+1/2 -X+Y+1/2 1/2 X-Y+1/2 X+Y+1/2 1/2 80 I41 87 PG4 4 Z = 0.2500 X-Y+1/2 X+Y 1/4 X+Y+1/2 -X+Y 1/4 Z = 0.0000 2X 2Y 0 Z = 0.7500 X+Y -X+Y+1/2 3/4 X-Y X+Y+1/2 3/4 Z = 0.5000 2X+1/2 2Y+1/2 1/2 89 P422 123 PG422 3 X = 0.0000 0 2Y 2Z Y = 0.0000 2X 0 2Z Z = 0.0000 2X 2Y 0 X+Y -X+Y 0 X-Y X+Y 0 90 P4212 123 PG422 3 X = 0.5000 1/2 2Y+1/2 2Z Y = 0.5000 2X+1/2 1/2 2Z Z = 0.0000 2X 2Y 0 X+Y+1/2 -X+Y+1/2 0 X-Y+1/2 X+Y+1/2 0 91 P4122 123 PG422 5 X = 0.0000 0 2Y 2Z+1/2 Y = 0.0000 2X 0 2Z Z = 0.2500 X-Y X+Y 1/4 Z = 0.7500 X+Y -X+Y 3/4 Z = 0.5000 2X 2Y 1/2 92 P41212 123 PG422 5 X = 0.5000 1/2 2Y+1/2 2Z+1/4 Y = 0.5000 2X+1/2 1/2 2Z+3/4 Z = 0.2500 X-Y+1/2 X+Y+1/2 1/4 Z = 0.7500 X+Y+1/2 -X+Y+1/2 3/4 Z = 0.5000 2X 2Y 1/2 93 P4222 123 PG422 4 X = 0.0000 0 2Y 2Z Y = 0.0000 2X 0 2Z Z = 0.0000 2X 2Y 0 Z = 0.5000 X+Y -X+Y 1/2 X-Y X+Y 1/2 94 P42212 123 PG422 4 X = 0.5000 1/2 2Y+1/2 2Z+1/2 Y = 0.5000 2X+1/2 1/2 2Z+1/2 Z = 0.0000 2X 2Y 0 Z = 0.5000 X+Y+1/2 -X+Y+1/2 1/2 X-Y+1/2 X+Y+1/2 1/2 95 P4322 123 PG422 5 X = 0.0000 0 2Y 2Z+1/2 Y = 0.0000 2X 0 2Z Z = 0.2500 X+Y -X+Y 1/4 Z = 0.7500 X-Y X+Y 3/4 Z = 0.5000 2X 2Y 1/2 96 P43212 123 PG422 5 X = 0.5000 1/2 2Y+1/2 2Z+3/4 Y = 0.5000 2X+1/2 1/2 2Z+1/4 Z = 0.2500 X+Y+1/2 -X+Y+1/2 1/4 Z = 0.7500 X-Y+1/2 X+Y+1/2 3/4 Z = 0.5000 2X 2Y 1/2 97 I422 139 PG422 6 X = 0.0000 0 2Y 2Z X = 0.5000 1/2 2Y+1/2 2Z+1/2 Y = 0.0000 2X 0 2Z Y = 0.5000 2X+1/2 1/2 2Z+1/2 Z = 0.0000 2X 2Y 0 X+Y -X+Y 0 X-Y X+Y 0 Z = 0.5000 2X+1/2 2Y+1/2 1/2 X+Y+1/2 -X+Y+1/2 1/2 X-Y+1/2 X+Y+1/2 1/2 98 I4122 139 PG422 8 X = 0.0000 0 2Y+1/2 2Z+3/4 X = 0.5000 1/2 2Y 2Z+1/4 Y = 0.0000 2X+1/2 0 2Z+1/4 Y = 0.5000 2X 1/2 2Z+3/4 Z = 0.2500 X-Y+1/2 X+Y 1/4 X+Y+1/2 -X+Y 1/4 Z = 0.0000 2X 2Y 0 Z = 0.7500 X+Y -X+Y+1/2 3/4 X-Y X+Y+1/2 3/4 Z = 0.5000 2X+1/2 2Y+1/2 1/2 143 P3 147 PG3 1 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 144 P31 147 PG3 2 Z = 0.3333 2X-Y X+Y 1/3 Z = 0.6667 X+Y -X+2Y 2/3 145 P32 147 PG3 2 Z = 0.3333 X+Y -X+2Y 1/3 Z = 0.6667 2X-Y X+Y 2/3 146 R3 148 PG3 3 Z = 0.3333 X+Y+2/3 -X+2Y+1/3 1/3 2X-Y+2/3 X+Y+1/3 1/3 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 Z = 0.6667 X+Y+1/3 -X+2Y+2/3 2/3 2X-Y+1/3 X+Y+2/3 2/3 149 P312 162 PG312 3 X = 0.0000 0 -X+2Y 2Z Y = 0.0000 2X-Y 0 2Z Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 150 P321 164 PG321 1 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 151 P3112 162 PG312 4 X = 0.0000 0 -X+2Y 2Z Y = 0.0000 2X-Y 0 2Z+2/3 Z = 0.3333 2X-Y X+Y 1/3 Z = 0.6667 X+Y -X+2Y 2/3 152 P3121 164 PG321 2 Z = 0.3333 2X-Y X+Y 1/3 Z = 0.6667 X+Y -X+2Y 2/3 153 P3212 162 PG312 4 X = 0.0000 0 -X+2Y 2Z Y = 0.0000 2X-Y 0 2Z+1/3 Z = 0.3333 X+Y -X+2Y 1/3 Z = 0.6667 2X-Y X+Y 2/3 154 P3221 164 PG321 2 Z = 0.3333 X+Y -X+2Y 1/3 Z = 0.6667 2X-Y X+Y 2/3 155 R32 0 PG32 3 Z = 0.3333 X+Y+2/3 -X+2Y+1/3 1/3 2X-Y+2/3 X+Y+1/3 1/3 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 Z = 0.6667 X+Y+1/3 -X+2Y+2/3 2/3 2X-Y+1/3 X+Y+2/3 2/3 168 P6 175 PG6 1 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 2X 2Y 0 X-Y X 0 Y -X+Y 0 169 P61 175 PG6 5 Z = 0.1667 X-Y X 1/6 Z = 0.3333 2X-Y X+Y 1/3 Z = 0.8333 Y -X+Y 5/6 Z = 0.5000 2X 2Y 1/2 Z = 0.6667 X+Y -X+2Y 2/3 170 P65 175 PG6 5 Z = 0.1667 Y -X+Y 1/6 Z = 0.3333 X+Y -X+2Y 1/3 Z = 0.8333 X-Y X 5/6 Z = 0.5000 2X 2Y 1/2 Z = 0.6667 2X-Y X+Y 2/3 171 P62 175 PG6 3 Z = 0.0000 2X 2Y 0 Z = 0.3333 X+Y -X+2Y 1/3 X-Y X 1/3 Z = 0.6667 2X-Y X+Y 2/3 Y -X+Y 2/3 172 P64 175 PG6 3 Z = 0.0000 2X 2Y 0 Z = 0.3333 2X-Y X+Y 1/3 Y -X+Y 1/3 Z = 0.6667 X+Y -X+2Y 2/3 X-Y X 2/3 173 P63 175 PG6 2 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 Z = 0.5000 2X 2Y 1/2 X-Y X 1/2 Y -X+Y 1/2 177 P622 191 PG622 3 X = 0.0000 0 -X+2Y 2Z Y = 0.0000 2X-Y 0 2Z Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 2X 2Y 0 X-Y X 0 Y -X+Y 0 178 P6122 191 PG622 7 X = 0.0000 0 -X+2Y 2Z+5/6 Y = 0.0000 2X-Y 0 2Z+1/2 Z = 0.1667 X-Y X 1/6 Z = 0.3333 2X-Y X+Y 1/3 Z = 0.8333 Y -X+Y 5/6 Z = 0.5000 2X 2Y 1/2 Z = 0.6667 X+Y -X+2Y 2/3 179 P6522 191 PG622 7 X = 0.0000 0 -X+2Y 2Z+1/6 Y = 0.0000 2X-Y 0 2Z+1/2 Z = 0.1667 Y -X+Y 1/6 Z = 0.3333 X+Y -X+2Y 1/3 Z = 0.8333 X-Y X 5/6 Z = 0.5000 2X 2Y 1/2 Z = 0.6667 2X-Y X+Y 2/3 180 P6222 191 PG622 5 X = 0.0000 0 -X+2Y 2Z+2/3 Y = 0.0000 2X-Y 0 2Z Z = 0.0000 2X 2Y 0 Z = 0.3333 X+Y -X+2Y 1/3 X-Y X 1/3 Z = 0.6667 2X-Y X+Y 2/3 Y -X+Y 2/3 181 P6422 191 PG622 5 X = 0.0000 0 -X+2Y 2Z+1/3 Y = 0.0000 2X-Y 0 2Z Z = 0.0000 2X 2Y 0 Z = 0.3333 2X-Y X+Y 1/3 Y -X+Y 1/3 Z = 0.6667 X+Y -X+2Y 2/3 X-Y X 2/3 182 P6322 191 PG622 4 X = 0.0000 0 -X+2Y 2Z+1/2 Y = 0.0000 2X-Y 0 2Z+1/2 Z = 0.0000 X+Y -X+2Y 0 2X-Y X+Y 0 Z = 0.5000 2X 2Y 1/2 X-Y X 1/2 Y -X+Y 1/2 195 P23 200 PG23 3 X = 0.0000 0 2Y 2Z Y = 0.0000 2X 0 2Z Z = 0.0000 2X 2Y 0 196 F23 202 PG23 6 X = 0.0000 0 2Y 2Z 0 2Y+1/2 2Z+1/2 X = 0.5000 1/2 2Y 2Z+1/2 1/2 2Y+1/2 2Z Y = 0.0000 2X 0 2Z 2X+1/2 0 2Z+1/2 Y = 0.5000 2X 1/2 2Z+1/2 2X+1/2 1/2 2Z Z = 0.0000 2X 2Y 0 2X+1/2 2Y+1/2 0 Z = 0.5000 2X 2Y+1/2 1/2 2X+1/2 2Y 1/2 197 I23 204 PG23 6 X = 0.0000 0 2Y 2Z X = 0.5000 1/2 2Y+1/2 2Z+1/2 Y = 0.0000 2X 0 2Z Y = 0.5000 2X+1/2 1/2 2Z+1/2 Z = 0.0000 2X 2Y 0 Z = 0.5000 2X+1/2 2Y+1/2 1/2 198 P213 200 PG23 3 X = 0.5000 1/2 2Y+1/2 2Z Y = 0.5000 2X 1/2 2Z+1/2 Z = 0.5000 2X+1/2 2Y 1/2 199 I213 204 PG23 6 X = 0.0000 0 2Y 2Z+1/2 X = 0.5000 1/2 2Y+1/2 2Z Y = 0.0000 2X+1/2 0 2Z Y = 0.5000 2X 1/2 2Z+1/2 Z = 0.0000 2X 2Y+1/2 0 Z = 0.5000 2X+1/2 2Y 1/2 207 P432 221 PG432 3 X = 0.0000 0 2Y 2Z 0 Y-Z Y+Z 0 Y+Z -Y+Z Y = 0.0000 2X 0 2Z X-Z 0 X+Z X+Z 0 -X+Z Z = 0.0000 2X 2Y 0 X-Y X+Y 0 X+Y -X+Y 0 208 P4232 221 PG432 6 X = 0.0000 0 2Y 2Z X = 0.5000 1/2 Y-Z+1/2 Y+Z+1/2 1/2 Y+Z+1/2 -Y+Z+1/2 Y = 0.0000 2X 0 2Z Y = 0.5000 X-Z+1/2 1/2 X+Z+1/2 X+Z+1/2 1/2 -X+Z+1/2 Z = 0.0000 2X 2Y 0 Z = 0.5000 X-Y+1/2 X+Y+1/2 1/2 X+Y+1/2 -X+Y+1/2 1/2 209 F432 225 PG432 6 X = 0.0000 0 2Y 2Z 0 Y-Z Y+Z 0 Y+Z -Y+Z 0 2Y+1/2 2Z+1/2 0 Y-Z+1/2 Y+Z+1/2 0 Y+Z+1/2 -Y+Z+1/2 X = 0.5000 1/2 2Y 2Z+1/2 1/2 Y-Z Y+Z+1/2 1/2 Y+Z -Y+Z+1/2 1/2 2Y+1/2 2Z 1/2 Y-Z+1/2 Y+Z 1/2 Y+Z+1/2 -Y+Z Y = 0.0000 2X 0 2Z X-Z 0 X+Z X+Z 0 -X+Z 2X+1/2 0 2Z+1/2 X-Z+1/2 0 X+Z+1/2 X+Z+1/2 0 -X+Z+1/2 Y = 0.5000 2X 1/2 2Z+1/2 X-Z 1/2 X+Z+1/2 X+Z 1/2 -X+Z+1/2 2X+1/2 1/2 2Z X-Z+1/2 1/2 X+Z X+Z+1/2 1/2 -X+Z Z = 0.0000 2X 2Y 0 X-Y X+Y 0 X+Y -X+Y 0 2X+1/2 2Y+1/2 0 X-Y+1/2 X+Y+1/2 0 X+Y+1/2 -X+Y+1/2 0 Z = 0.5000 2X 2Y+1/2 1/2 X-Y X+Y+1/2 1/2 X+Y -X+Y+1/2 1/2 2X+1/2 2Y 1/2 X-Y+1/2 X+Y 1/2 X+Y+1/2 -X+Y 1/2 210 F4132 225 PG432 12 X = 0.5000 1/2 2Y 2Z+1/2 1/2 2Y+1/2 2Z X = 0.0000 0 2Y 2Z 0 2Y+1/2 2Z+1/2 X = 0.7500 3/4 Y+Z+1/4 -Y+Z+1/4 3/4 Y+Z+3/4 -Y+Z+3/4 3/4 Y-Z+3/4 Y+Z+3/4 3/4 Y-Z+1/4 Y+Z+1/4 X = 0.2500 1/4 Y-Z+3/4 Y+Z+1/4 1/4 Y-Z+1/4 Y+Z+3/4 1/4 Y+Z+1/4 -Y+Z+3/4 1/4 Y+Z+3/4 -Y+Z+1/4 Y = 0.7500 X-Z+1/4 3/4 X+Z+1/4 X+Z+1/4 3/4 -X+Z+1/4 X-Z+3/4 3/4 X+Z+3/4 X+Z+3/4 3/4 -X+Z+3/4 Y = 0.2500 X+Z+1/4 1/4 -X+Z+3/4 X-Z+1/4 1/4 X+Z+3/4 X+Z+3/4 1/4 -X+Z+1/4 X-Z+3/4 1/4 X+Z+1/4 Y = 0.5000 2X+1/2 1/2 2Z 2X 1/2 2Z+1/2 Y = 0.0000 2X+1/2 0 2Z+1/2 2X 0 2Z Z = 0.5000 2X 2Y+1/2 1/2 2X+1/2 2Y 1/2 Z = 0.0000 2X 2Y 0 2X+1/2 2Y+1/2 0 Z = 0.7500 X+Y+1/4 -X+Y+1/4 3/4 X-Y+3/4 X+Y+3/4 3/4 X-Y+1/4 X+Y+1/4 3/4 X+Y+3/4 -X+Y+3/4 3/4 Z = 0.2500 X-Y+3/4 X+Y+1/4 1/4 X+Y+1/4 -X+Y+3/4 1/4 X+Y+3/4 -X+Y+1/4 1/4 X-Y+1/4 X+Y+3/4 1/4 211 I432 229 PG432 6 X = 0.0000 0 2Y 2Z 0 Y-Z Y+Z 0 Y+Z -Y+Z X = 0.5000 1/2 2Y+1/2 2Z+1/2 1/2 Y-Z+1/2 Y+Z+1/2 1/2 Y+Z+1/2 -Y+Z+1/2 Y = 0.0000 2X 0 2Z X-Z 0 X+Z X+Z 0 -X+Z Y = 0.5000 2X+1/2 1/2 2Z+1/2 X-Z+1/2 1/2 X+Z+1/2 X+Z+1/2 1/2 -X+Z+1/2 Z = 0.0000 2X 2Y 0 X-Y X+Y 0 X+Y -X+Y 0 Z = 0.5000 2X+1/2 2Y+1/2 1/2 X-Y+1/2 X+Y+1/2 1/2 X+Y+1/2 -X+Y+1/2 1/2 212 P4332 221 PG432 9 X = 0.7500 3/4 Y-Z+1/4 Y+Z+1/4 X = 0.5000 1/2 2Y+1/2 2Z X = 0.2500 1/4 Y+Z+1/4 -Y+Z+3/4 Y = 0.2500 X-Z+3/4 1/4 X+Z+1/4 Y = 0.7500 X+Z+1/4 3/4 -X+Z+1/4 Y = 0.5000 2X 1/2 2Z+1/2 Z = 0.2500 X+Y+1/4 -X+Y+3/4 1/4 Z = 0.7500 X-Y+1/4 X+Y+1/4 3/4 Z = 0.5000 2X+1/2 2Y 1/2 213 P4132 221 PG432 9 X = 0.7500 3/4 Y+Z+3/4 -Y+Z+1/4 X = 0.5000 1/2 2Y+1/2 2Z X = 0.2500 1/4 Y-Z+3/4 Y+Z+3/4 Y = 0.2500 X+Z+3/4 1/4 -X+Z+3/4 Y = 0.7500 X-Z+1/4 3/4 X+Z+3/4 Y = 0.5000 2X 1/2 2Z+1/2 Z = 0.2500 X-Y+3/4 X+Y+3/4 1/4 Z = 0.7500 X+Y+3/4 -X+Y+1/4 3/4 Z = 0.5000 2X+1/2 2Y 1/2 214 I4132 229 PG432 12 X = 0.5000 1/2 2Y+1/2 2Z X = 0.0000 0 2Y 2Z+1/2 X = 0.7500 3/4 Y+Z+3/4 -Y+Z+1/4 3/4 Y-Z+1/4 Y+Z+1/4 X = 0.2500 1/4 Y-Z+3/4 Y+Z+3/4 1/4 Y+Z+1/4 -Y+Z+3/4 Y = 0.7500 X-Z+1/4 3/4 X+Z+3/4 X+Z+1/4 3/4 -X+Z+1/4 Y = 0.2500 X+Z+3/4 1/4 -X+Z+3/4 X-Z+3/4 1/4 X+Z+1/4 Y = 0.5000 2X 1/2 2Z+1/2 Y = 0.0000 2X+1/2 0 2Z Z = 0.5000 2X+1/2 2Y 1/2 Z = 0.0000 2X 2Y+1/2 0 Z = 0.7500 X+Y+3/4 -X+Y+1/4 3/4 X-Y+1/4 X+Y+1/4 3/4 Z = 0.2500 X-Y+3/4 X+Y+3/4 1/4 X+Y+1/4 -X+Y+3/4 1/4 # #CCP4I DATA ASYM # The CCP4 standard asymetric unit # Basically comes from the library routine SETLIM which has # them hardcoded # # Line format: #sym_group xmin xmax ymin ymax zmin zmax 1 0.0000 1.0000 0.0000 1.0000 0.0000 1.0000 3 0.0000 0.5000 0.0000 1.0000 0.0000 1.0000 4 0.0000 1.0000 0.0000 0.5000 0.0000 1.0000 5 0.0000 0.5000 0.0000 0.5000 0.0000 1.0000 16 0.0000 0.5000 0.0000 0.5000 0.0000 1.0000 17 0.0000 0.5000 0.0000 0.5000 0.0000 1.0000 18 0.0000 1.0000 0.0000 0.2500 0.0000 1.0000 19 0.0000 1.0000 0.0000 1.0000 0.0000 0.2500 20 0.0000 0.5000 0.0000 0.2500 0.0000 1.0000 21 0.0000 0.5000 0.0000 0.2500 0.0000 1.0000 22 0.0000 0.2500 0.0000 0.2500 0.0000 1.0000 23 0.0000 0.5000 0.0000 0.2500 0.0000 1.0000 24 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 75 0.0000 0.5000 0.0000 0.5000 0.0000 1.0000 76 0.0000 1.0000 0.0000 1.0000 0.0000 0.2500 77 0.0000 0.5000 0.0000 1.0000 0.0000 0.5000 78 0.0000 1.0000 0.0000 1.0000 0.0000 0.2500 79 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 80 0.0000 0.5000 0.0000 1.0000 0.0000 0.2500 89 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 90 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 91 0.0000 1.0000 0.0000 1.0000 0.0000 0.1250 92 0.0000 1.0000 0.0000 1.0000 0.0000 0.1250 93 0.0000 0.5000 0.0000 1.0000 0.0000 0.2500 94 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 95 0.0000 1.0000 0.0000 1.0000 0.0000 0.1250 96 0.0000 1.0000 0.0000 1.0000 0.0000 0.1250 97 0.0000 0.5000 0.0000 0.5000 0.0000 0.2500 98 0.0000 0.5000 0.0000 1.0000 0.0000 0.1250 143 0.0000 0.6667 0.0000 0.6667 0.0000 1.0000 144 0.0000 1.0000 0.0000 1.0000 0.0000 0.3333 145 0.0000 1.0000 0.0000 1.0000 0.0000 0.3333 146 0.0000 0.6667 0.0000 0.6667 0.0000 0.3333 149 0.0000 0.6667 0.0000 0.6667 0.0000 0.5000 150 0.0000 0.6667 0.0000 0.6667 0.0000 0.5000 151 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 152 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 153 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 154 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 155 0.0000 0.6667 0.0000 0.6667 0.0000 0.1667 168 0.0000 0.6667 0.0000 0.5000 0.0000 1.0000 169 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 170 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 171 0.0000 1.0000 0.0000 1.0000 0.0000 0.3333 172 0.0000 1.0000 0.0000 1.0000 0.0000 0.3333 173 0.0000 0.6667 0.0000 0.6667 0.0000 0.5000 177 0.0000 0.6667 0.0000 0.5000 0.0000 0.5000 178 0.0000 1.0000 0.0000 1.0000 0.0000 0.0833 179 0.0000 1.0000 0.0000 1.0000 0.0000 0.0833 180 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 181 0.0000 1.0000 0.0000 1.0000 0.0000 0.1667 182 0.0000 0.6667 0.0000 0.6667 0.0000 0.2500 195 0.0000 1.0000 0.0000 1.0000 0.0000 0.5000 196 0.0000 0.2500 0.0000 0.2500 0.0000 1.0000 197 0.0000 1.0000 0.0000 1.0000 0.0000 0.5000 198 0.0000 0.5000 0.0000 0.5000 0.0000 1.0000 199 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 207 0.0000 1.0000 0.0000 0.5000 0.0000 0.5000 208 0.0000 0.5000 0.0000 1.0000 0.0000 0.2500 209 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 210 0.0000 0.5000 0.0000 1.0000 0.0000 0.1250 211 0.0000 0.5000 0.0000 0.5000 0.0000 0.2500 212 0.0000 1.0000 0.0000 1.0000 0.0000 0.1250 213 0.0000 1.0000 0.0000 1.0000 0.0000 0.1250 214 0.0000 0.5000 0.0000 1.0000 0.0000 0.1250 1003 0.0000 0.5000 0.0000 1.0000 0.0000 1.0000 1004 0.0000 1.0000 0.0000 1.0000 0.0000 0.5000 1005 0.0000 1.0000 0.0000 0.5000 0.0000 0.5000 1017 0.0000 1.0000 0.0000 0.5000 0.0000 0.5000 1020 0.0000 0.2500 0.0000 0.5000 0.0000 1.0000 1021 0.0000 1.0000 0.0000 0.2500 0.0000 0.5000 1022 0.0000 0.2500 0.0000 0.2500 0.0000 1.0000 1023 0.0000 0.5000 0.0000 1.0000 0.0000 0.2500 1094 0.0000 0.5000 0.0000 0.5000 0.0000 0.5000 1197 0.0000 1.0000 0.0000 1.0000 0.0000 0.5000 2005 0.0000 1.0000 0.0000 0.5000 0.0000 0.5000 2017 0.0000 0.5000 0.0000 1.0000 0.0000 0.5000 2018 0.0000 0.2500 0.0000 1.0000 0.0000 1.0000 3004 0.0000 1.0000 0.0000 0.5000 0.0000 1.0000 3005 0.0000 0.2500 0.0000 1.0000 0.0000 1.0000 3018 0.0000 1.0000 0.0000 1.0000 0.0000 0.2500 # #CCP4I DATA POLAR # # There is suggestion that we list polar space groups # #CCP4I DATA FFT # # List of space groups supported by FFT program P1 P-1 P21 P2/m P21212 P212121 C2221 C222 I222 Pmmm P41212 P43212 P31 P32 R3 P3121 P3221 P61 P65 # # #CCP4I DATA HAND # # Changing x,y,z to (cx-x, cy-y, cz-z). The values of cx,xy,cz # See $CCP4/html/reindexing.html#changing_hand # Note that the interface uses the space goup number code - the letter code # is included for convenience only 144 145 0.0 0.0 0.0 P31 P32 145 144 0.0 0.0 0.0 P32 P31 151 153 0.0 0.0 0.0 P3112 P3212 153 151 0.0 0.0 0.0 P3212 P3112 152 154 0.0 0.0 0.0 P3121 P3221 154 152 0.0 0.0 0.0 P3221 P3121 76 78 0.0 0.0 0.0 P41 P43 78 76 0.0 0.0 0.0 P43 P41 80 80 0.0 0.5 0.0 I41 I41 91 95 0.0 0.0 0.0 P4122 P4322 95 91 0.0 0.0 0.0 P4322 P4122 92 96 0.0 0.0 0.0 P41212 P43212 96 92 0.0 0.0 0.0 P43212 P41212 98 98 0.0 0.5 0.25 I4122 I4122 169 170 0.0 0.0 0.0 P61 P65 170 169 0.0 0.0 0.0 P65 P61 171 172 0.0 0.0 0.0 P62 P64 172 171 0.0 0.0 0.0 P64 P62 178 179 0.0 0.0 0.0 P6122 P6522 179 178 0.0 0.0 0.0 P6522 P6122 180 181 0.0 0.0 0.0 P6222 P6422 181 180 0.0 0.0 0.0 P6422 P6222 210 210 0.75 0.25 0.75 F4132 F4132 212 213 0.0 0.0 0.0 P4332 P4132 213 212 0.0 0.0 0.0 P4132 P4332 214 214 0.25 0.25 0.25 I4132 I4132 #CCP4I DATA TWIN 75 k,h,-l 76 k,h,-l 77 k,h,-l 78 k,h,-l 79 k,h,-l 80 k,h,-l 89 None 90 None 91 None 92 None 93 None 94 None 95 None 96 None 97 None 98 None 143 -h,-k,l k,h,-l -k,-h,-l 144 -h,-k,l k,h,-l -k,-h,-l 145 -h,-k,l k,h,-l -k,-h,-l 146 k,h,-l 149 -h,-k,l 151 -h,-k,l 153 -h,-k,l 150 -h,-k,l 152 -h,-k,l 154 -h,-k,l 168 k,h,-l 169 k,h,-l 170 k,h,-l 171 k,h,-l 172 k,h,-l 173 k,h,-l 177 None 178 None 179 None 180 None 181 None 182 None 195 k,h,-l 196 k,h,-l 197 k,h,-l 198 k,h,-l 199 k,h,-l 207 None 208 None 209 None 210 None 211 None 212 None 213 None 214 None