%% SEXIE data base file - contains input files for SEXIE SEXI001 %% Format of entries : SEXI002 %% 1. **LABEL___** SEXI003 %% 2. Title (any string) SEXI004 %% 3. Control parameters dmax, condis, isearch, conang SEXI005 %% 4. Cell constants SEXI006 %% 5. Space group, space group number a10,1x,i3 SEXI007 %% 6. atom lines, format a2,2x,a4,3f8.4,f5.2 SEXI008 %% deleted entries indexed negative in index file SEXIE.IDX SEXI009 C*LI ** SEXI010 Lithium Metal cubic (W-type) SEXI011 10.00 .010 1 .500 SEXI012 3.5100 3.5100 3.5100 90.0000 90.0000 90.0000 SEXI013 I M 3 M 229 SEXI014 LI 2a .0000 .0000 .0000 1.000 SEXI015 C*BE ** SEXI016 Beryllium Metal hexagonal (Mg-type) SEXI017 10.00 .010 1 .500 SEXI018 2.2858 2.2858 3.5843 90.0000 90.0000 120.0000 SEXI019 P 63/M M C 194 SEXI020 BE 2c .3333 .6667 .2500 1.000 SEXI021 C*C DIAMON** SEXI022 Carbon (diamond) SEXI023 10.00 .010 1 .500 SEXI024 3.5669 3.5669 3.5669 90.0000 90.0000 90.0000 SEXI025 F D 3 M 227 SEXI026 C 8a .125 .125 .125 1.000 SEXI027 C*C GRAPHI** SEXI028 Carbon (graphite) SEXI029 10.00 .010 1 .500 SEXI030 2.4640 2.4640 6.7110 90.0000 90.0000 120.0000 SEXI031 P 63/M M C 194 SEXI032 C 2b .0000 .0000 .0000 1.000 SEXI033 C 2c .3333 .6667 .2500 1.000 SEXI034 C*NA ** SEXI035 Sodium Metal cubic (W-type) SEXI036 10.00 .010 1 .500 SEXI037 4.2910 4.2910 4.2910 90.0000 90.0000 90.0000 SEXI038 I M 3 M 229 SEXI039 NA 2a .0000 .0000 .0000 1.000 SEXI040 C*MG ** SEXI041 Magnesium Metal hexagonal (Mg-type) SEXI042 10.00 .010 1 .500 SEXI043 3.2089 3.2089 5.2101 90.0000 90.0000 120.0000 SEXI044 P 63/M M C 194 SEXI045 MG 2c .3333 .6667 .2500 1.000 SEXI046 C*AL ** SEXI047 Aluminum metal cubic (Cu-type) SEXI048 10.00 .010 1 .500 SEXI049 4.0488 4.0488 4.0488 90.0000 90.0000 90.0000 SEXI050 F M 3 M 225 SEXI051 AL 4a .0000 .0000 .0000 1.000 SEXI052 C*SI ** SEXI053 Silicon (diamond) SEXI054 10.00 .010 1 .500 SEXI055 5.4286 5.4286 5.4286 90.0000 90.0000 90.0000 SEXI056 F D 3 M 227 SEXI057 SI 8a .125 .125 .125 1.000 SEXI058 C*SI CUBHP** SEXI059 Silicon, high pressure phase SEXI060 10.00 .010 1 .500 SEXI061 6.6360 6.6360 6.6360 90.0000 90.0000 90.0000 SEXI062 I A 3 206 SEXI063 SI 16c .1003 .1003 .1003 1.000 SEXI064 C*S ** SEXI065 Sulphur, orthorhombic (RT) SEXI066 10.00 .010 1 .500 SEXI067 10.4370 12.8450 24.3690 90.0000 90.0000 90.0000 SEXI068 F D D D 70 SEXI069 S 32h1 .8554 .9526 .9516 1.000 SEXI070 S 32h2 .7844 .0301 .0763 1.000 SEXI071 S 32h3 .7069 .9795 .0040 1.000 SEXI072 S 32h4 .7862 .9073 .1290 1.000 SEXI073 C*K ** SEXI074 Potassium Metal cubic (W-type) SEXI075 10.00 .010 1 .500 SEXI076 5.3298 5.3298 5.3298 90.0000 90.0000 90.0000 SEXI077 I M 3 M 229 SEXI078 K 2a .0000 .0000 .0000 1.000 SEXI079 C*CA ** SEXI080 Calcium Metal cubic (Cu-type) SEXI081 10.00 .010 1 .500 SEXI082 5.5884 5.5884 5.5884 90.0000 90.0000 90.0000 SEXI083 F M 3 M 225 SEXI084 CA 4a .0000 .0000 .0000 1.000 SEXI085 C*SC ** SEXI086 Scandium Metal hexagonal (Mg-type) SEXI087 10.00 .010 1 .500 SEXI088 3.3080 3.3080 5.2670 90.0000 90.0000 120.0000 SEXI089 P 63/M M C 194 SEXI090 SC 2c .3333 .6667 .2500 1.000 SEXI091 C*TI BCC ** SEXI092 Titanium Metal bcc (beta-Ti) SEXI093 10.00 .010 1 .500 SEXI094 3.3065 3.3065 3.3065 90.0000 90.0000 90.0000 SEXI095 I M 3 M 229 SEXI096 TI 2a .0000 .0000 .0000 1.000 SEXI097 C*TI ** SEXI098 Titanium metal hexagonal (alpha-Ti) SEXI099 12.00 .010 1 .500 SEXI100 2.9506 2.9506 4.6788 90.0000 90.0000 120.0000 SEXI101 P 63/M M C 194 SEXI102 TI 2c .3333 .6667 .2500 1.000 SEXI103 C*V ** SEXI104 Vanadium Metal cubic (W-type) SEXI105 10.00 .010 1 .500 SEXI106 3.0271 3.0271 3.0271 90.0000 90.0000 90.0000 SEXI107 I M 3 M 229 SEXI108 V 2a .0000 .0000 .0000 1.000 SEXI109 C*CR ** SEXI110 Chromium Metal cubic (W-type) SEXI111 10.00 .010 1 .500 SEXI112 2.8840 2.8840 2.8840 90.0000 90.0000 90.0000 SEXI113 I M 3 M 229 SEXI114 CR 2a .0000 .0000 .0000 1.000 SEXI115 C*MN ** SEXI116 Manganese Metal (alpha-Mn) SEXI117 10.00 .010 1 .500 SEXI118 8.9139 8.9139 8.9139 90.0000 90.0000 90.0000 SEXI119 I -4 3 M 217 SEXI120 MN 2a .0000 .0000 .0000 1.000 SEXI121 MN 8c .3170 .3170 .3170 1.000 SEXI122 MN 24g .3560 .3560 .0420 1.000 SEXI123 MN 24g2 .0890 .0890 .2780 1.000 SEXI124 C*MN GAMMA** SEXI125 Manganese Metal cubic (Cu-type) SEXI126 10.00 .010 1 .500 SEXI127 3.8620 3.8620 3.8620 90.0000 90.0000 90.0000 SEXI128 F M 3 M 225 SEXI129 MN 4a .0000 .0000 .0000 1.000 SEXI130 C*MN DELTA** SEXI131 Manganese Metal cubic (W-type) SEXI132 10.00 .010 1 .500 SEXI133 3.0810 3.0810 3.0810 90.0000 90.0000 90.0000 SEXI134 I M 3 M 229 SEXI135 MN 2a .0000 .0000 .0000 1.000 SEXI136 C*FE ** SEXI137 Iron metal bcc (alpha-Fe) SEXI138 10.00 .010 1 .500 SEXI139 2.8665 2.8665 2.8665 90.0000 90.0000 90.0000 SEXI140 I M 3 M 229 SEXI141 FE 2a .0000 .0000 .0000 1.000 SEXI142 C*FE FCC ** SEXI143 Iron metal fcc (gamma-Fe) SEXI144 10.00 .010 1 .500 SEXI145 3.6660 3.6660 3.6660 90.0000 90.0000 90.0000 SEXI146 F M 3 M 225 SEXI147 FE 4a .0000 .0000 .0000 1.000 SEXI148 C*CO FCC ** SEXI149 Cobalt Metal cubic (Cu-type) SEXI150 12.00 .010 1 .500 SEXI151 3.5480 3.5480 3.5480 90.0000 90.0000 90.0000 SEXI152 F M 3 M 225 SEXI153 CO 4a .0000 .0000 .0000 1.000 SEXI154 C*CO ** SEXI155 Cobalt Metal hexagonal (Mg-type) SEXI156 10.00 .005 1 .5 SEXI157 2.5071 2.5071 4.0695 90.0000 90.0000 120.0000 SEXI158 P 63/M M C 194 SEXI159 CO 2c .3333 .6667 .2500 1.000 SEXI160 C*NI ** SEXI161 Nickel Metal cubic (Cu-type) SEXI162 10.0 .05 1 .5 SEXI163 3.52387 3.52387 3.52387 90.0000 90.0000 90.0000 SEXI164 F M 3 M 225 SEXI165 NI 4a 0 0 0 1.000 SEXI166 C*CU ** SEXI167 Copper Metal cubic (Cu-type) SEXI168 10.00 .010 1 .500 SEXI169 3.6148 3.6148 3.6148 90.0000 90.0000 90.0000 SEXI170 F M 3 M 225 SEXI171 CU 4a .0000 .0000 .0000 1.000 SEXI172 C*ZN ** SEXI173 Zinc Metal hexagonal (Mg-type) SEXI174 10.00 .010 1 .500 SEXI175 2.6646 2.6646 4.9461 90.0000 90.0000 120.0000 SEXI176 P 63/M M C 194 SEXI177 ZN 2c .3333 .6667 .2500 1.000 SEXI178 C*GA ** SEXI179 Gallium metal SEXI180 10.00 .010 1 .500 SEXI181 4.5198 7.6602 4.5259 90.0000 90.0000 90.0000 SEXI182 C M C A 64 SEXI183 GA 8f .0000 .1525 .0785 1.000 SEXI184 C*GE ** SEXI185 Germanium (diamond) SEXI186 10.00 .010 1 .500 SEXI187 5.6580 5.6580 5.6580 90.0000 90.0000 90.0000 SEXI188 F D 3 M 227 SEXI189 GE 8a .125 .125 .125 1.000 SEXI190 C*GE BCCHP** SEXI191 Germanium (high pressure) SEXI192 10.00 .010 1 .500 SEXI193 6.9200 6.9200 6.9200 90.0000 90.0000 90.0000 SEXI194 I M 3 M 229 SEXI195 GE 2a .0000 .0000 .0000 1.000 SEXI196 C*AS ** SEXI197 Arsenic rhombohedral SEXI198 10.00 .010 1 .500 SEXI199 3.7598 3.7598 10.5475 90.0000 90.0000 120.0000 SEXI200 R -3 M 166 SEXI201 AS 6c .0000 .0000 .2271 1.000 SEXI202 C*SE ** SEXI203 Selenium Metal hexagonal SEXI204 10.00 .010 1 .500 SEXI205 4.3639 4.3639 4.9595 90.0000 90.0000 120.0000 SEXI206 P 31 2 1 152 SEXI207 SE 3a .2170 .0000 .3333 1.000 SEXI208 C*RB ** SEXI209 Rubidium Metal cubic (W-type) SEXI210 10.00 .010 1 .500 SEXI211 5.6990 5.6990 5.6990 90.0000 90.0000 90.0000 SEXI212 I M 3 M 229 SEXI213 RB 2a .0000 .0000 .0000 1.000 SEXI214 C*SR ** SEXI215 Strontium Metal cubic (Cu-type) SEXI216 10.00 .010 1 .500 SEXI217 6.0840 6.0840 6.0840 90.0000 90.0000 90.0000 SEXI218 F M 3 M 225 SEXI219 SR 4a .0000 .0000 .0000 1.000 SEXI220 C*Y ** SEXI221 Yttrium Metal hexagonal (Mg-type) SEXI222 10.00 .010 1 .500 SEXI223 3.6509 3.6509 5.7388 90.0000 90.0000 120.0000 SEXI224 P 63/M M C 194 SEXI225 Y 2c .3333 .6667 .2500 1.000 SEXI226 C*ZR ** SEXI227 Zirconium Metal hexagonal (Mg-type) SEXI228 10.00 .010 1 .500 SEXI229 3.2320 3.2320 5.1470 90.0000 90.0000 120.0000 SEXI230 P 63/M M C 194 SEXI231 ZR 2c .3333 .6667 .2500 1.000 SEXI232 C*NB ** SEXI233 Niobium Metal cubic (W-type) SEXI234 10.00 .010 1 .500 SEXI235 3.3002 3.3002 3.3002 90.0000 90.0000 90.0000 SEXI236 I M 3 M 229 SEXI237 NB 2a .0000 .0000 .0000 1.000 SEXI238 C*MO ** SEXI239 Molybdenum Metal cubic (W-type) SEXI240 10.00 .010 1 .500 SEXI241 3.1407 3.1407 3.1407 90.0000 90.0000 90.0000 SEXI242 I M 3 M 229 SEXI243 MO 2a .0000 .0000 .0000 1.000 SEXI244 C*TC ** SEXI245 Technetium Metal hexagonal (Mg-type) SEXI246 10.00 .010 1 .500 SEXI247 2.7407 2.7407 4.3980 90.0000 90.0000 120.0000 SEXI248 P 63/M M C 194 SEXI249 TC 2c .3333 .6667 .2500 1.000 SEXI250 C*RU ** SEXI251 Ruthenium Metal hexagonal (Mg-type) SEXI252 10.00 .010 1 .500 SEXI253 2.7000 2.7000 4.2750 90.0000 90.0000 120.0000 SEXI254 P 63/M M C 194 SEXI255 RU 2c .3333 .6667 .2500 1.000 SEXI256 C*RH ** SEXI257 Rhodium Metal cubic (Cu-type) SEXI258 10.00 .010 1 .500 SEXI259 3.8034 3.8034 3.8034 90.0000 90.0000 90.0000 SEXI260 F M 3 M 225 SEXI261 RH 4a .0000 .0000 .0000 1.000 SEXI262 C*PD ** SEXI263 Palladium Metal cubic (Cu-type) SEXI264 10.00 .010 1 .500 SEXI265 3.8874 3.8874 3.8874 90.0000 90.0000 90.0000 SEXI266 F M 3 M 225 SEXI267 PD 4a .0000 .0000 .0000 1.000 SEXI268 C*AG ** SEXI269 Silver Metal cubic (Cu-type) SEXI270 10.00 .010 1 .500 SEXI271 4.0853 4.0853 4.0853 90.0000 90.0000 90.0000 SEXI272 F M 3 M 225 SEXI273 AG 4a .0000 .0000 .0000 1.000 SEXI274 C*CD ** SEXI275 Cadmium Metal hexagonal (Mg-type) SEXI276 10.00 .010 1 .500 SEXI277 2.9787 2.9787 5.6166 90.0000 90.0000 120.0000 SEXI278 P 63/M M C 194 SEXI279 CD 2c .3333 .6667 .2500 1.000 SEXI280 C*IN ** SEXI281 Indium Metal cubic (W-type) SEXI282 10.00 .010 1 .500 SEXI283 3.2512 3.2512 4.9467 90.0000 90.0000 90.0000 SEXI284 I 4/M M M 139 SEXI285 IN 2a .0000 .0000 .0000 1.000 SEXI286 C*SN WHITE** SEXI287 Tin Metal tetragonal SEXI288 10.00 .010 1 .500 SEXI289 5.8315 5.8315 3.1814 90.0000 90.0000 90.0000 SEXI290 I 41/A M D 141 SEXI291 SN 4a .0000 .0000 .0000 1.000 SEXI292 C*SN GREY ** SEXI293 Tin (grey diamond) SEXI294 10.00 .010 1 .500 SEXI295 6.4892 6.4892 6.4892 90.0000 90.0000 90.0000 SEXI296 F D 3 M 227 SEXI297 SN 8a .1250 .1250 .1250 1.000 SEXI298 C*SB ** SEXI299 Antimon Metal rhombohedral SEXI300 10.00 .010 1 .500 SEXI301 4.3084 4.3084 11.2740 90.0000 90.0000 120.0000 SEXI302 R -3 M 166 SEXI303 SB 6c .0000 .0000 .2330 1.000 SEXI304 C*TE ** SEXI305 Tellurium Metal hexagonal SEXI306 10.00 .010 1 .500 SEXI307 4.4572 4.4572 5.9290 90.0000 90.0000 120.0000 SEXI308 P 31 2 1 152 SEXI309 TE 3a .2633 .0000 .3333 1.000 SEXI310 C*CS ** SEXI311 Cesium Metal cubic (W-type) SEXI312 10.00 .010 1 .500 SEXI313 6.4650 6.4650 6.4650 90.0000 90.0000 90.0000 SEXI314 I M 3 M 229 SEXI315 Cs 2a .0 .0 .0 1.000 SEXI316 C*BA ** SEXI317 Barium Metal cubic (W-type) SEXI318 10.00 .010 1 .500 SEXI319 5.0130 5.0130 5.0130 90.0000 90.0000 90.0000 SEXI320 I M 3 M 229 SEXI321 BA 2a .0000 .0000 .0000 1.000 SEXI322 C*LA ** SEXI323 Lanthanum Metal hexagonal (La-type) SEXI324 10.00 .010 1 .500 SEXI325 3.7700 3.7700 12.1590 90.0000 90.0000 120.0000 SEXI326 P 63/M M C 194 SEXI327 LA 2a .0000 .0000 .0000 1.000 SEXI328 LA 2c .3333 .6667 .2500 1.000 SEXI329 C*LA HEX ** SEXI330 Lanthanum Metal hexagonal (Mg-type) SEXI331 10.00 .010 1 .500 SEXI332 3.9110 3.9110 6.4030 90.0000 90.0000 120.0000 SEXI333 P 63/M M C 194 SEXI334 LA 2c .3333 .6667 .2500 1.000 SEXI335 C*LA FCC ** SEXI336 Lanthanum Metal cubic (beta-La) SEXI337 10.00 .010 1 .500 SEXI338 5.2910 5.2910 5.2910 90.0000 90.0000 90.0000 SEXI339 F M 3 M 225 SEXI340 LA 4a .0000 .0000 .0000 1.000 SEXI341 C*CE ** SEXI342 Cerium Metal cubic (Cu-type) SEXI343 10.00 .010 1 .500 SEXI344 5.1558 5.1558 5.1558 90.0000 90.0000 90.0000 SEXI345 F M 3 M 225 SEXI346 CE 4a .0000 .0000 .0000 1.000 SEXI347 C*PR ** SEXI348 Praseodymium Metal hexagonal (La-type) SEXI349 10.00 .010 1 .500 SEXI350 3.6725 3.6725 11.8354 90.0000 90.0000 120.0000 SEXI351 P 63/M M C 194 SEXI352 PR 2a .0000 .0000 .0000 1.000 SEXI353 PR 2c .3333 .6667 .2500 1.000 SEXI354 C*ND ** SEXI355 Neodymium Metal hexagonal (La-type) SEXI356 10.00 .010 1 .500 SEXI357 3.6582 3.6582 11.7966 90.0000 90.0000 120.0000 SEXI358 P 63/M M C 194 SEXI359 ND 2a .0000 .0000 .0000 1.000 SEXI360 ND 2c .3333 .6667 .2500 1.000 SEXI361 C*SM ** SEXI362 Samarium (rhombohedral) SEXI363 10.00 .010 1 .500 SEXI364 3.6209 3.6209 26.2492 90.0000 90.0000 120.0000 SEXI365 R -3 M 166 SEXI366 SM 1a .0000 .0000 .0000 1.000 SEXI367 SM 2c .0000 .0000 .2220 1.000 SEXI368 C*EU ** SEXI369 Europium Metal cubic (W-type) SEXI370 10.00 .010 1 .500 SEXI371 4.5829 4.5829 4.5829 90.0000 90.0000 90.0000 SEXI372 I M 3 M 229 SEXI373 EU 2a .0000 .0000 .0000 1.000 SEXI374 C*GD ** SEXI375 Gadolinium Metal hexagonal (Mg-type) SEXI376 10.00 .010 1 .500 SEXI377 3.6360 3.6360 5.7830 90.0000 90.0000 120.0000 SEXI378 P 63/M M C 194 SEXI379 GD 2c .3333 .6667 .2500 1.000 SEXI380 C*TB ** SEXI381 Terbium Metal hexagonal (Mg-type) SEXI382 10.00 .010 1 .500 SEXI383 3.6010 3.6010 5.6936 90.0000 90.0000 120.0000 SEXI384 P 63/M M C 194 SEXI385 TB 2c .3333 .6667 .2500 1.000 SEXI386 C*DY ** SEXI387 Dysprosium Metal hexagonal (Mg-type) SEXI388 10.00 .010 1 .500 SEXI389 3.5929 3.5929 5.6524 90.0000 90.0000 120.0000 SEXI390 P 63/M M C 194 SEXI391 DY 2c .3333 .6667 .2500 1.000 SEXI392 C*HO ** SEXI393 Holmium Metal hexagonal (Mg-type) SEXI394 10.00 .010 1 .500 SEXI395 3.5773 3.5773 5.6158 90.0000 90.0000 120.0000 SEXI396 P 63/M M C 194 SEXI397 HO 2c .3333 .6667 .2500 1.000 SEXI398 C*ER ** SEXI399 Erbium Metal hexagonal (Mg-type) SEXI400 10.00 .010 1 .500 SEXI401 3.5588 3.5588 5.5874 90.0000 90.0000 120.0000 SEXI402 P 63/M M C 194 SEXI403 ER 2c .3333 .6667 .2500 1.000 SEXI404 C*TM ** SEXI405 Thulium Metal hexagonal (Mg-type) SEXI406 10.00 .010 1 .500 SEXI407 3.5426 3.5426 5.5708 90.0000 90.0000 120.0000 SEXI408 P 63/M M C 194 SEXI409 TM 2c .3333 .6667 .2500 1.000 SEXI410 C*YB ** SEXI411 Ytterbium Metal cubic (Cu-type) SEXI412 10.00 .010 1 .500 SEXI413 5.4847 5.4847 5.4847 90.0000 90.0000 90.0000 SEXI414 F M 3 M 225 SEXI415 YB 4a .0000 .0000 .0000 1.000 SEXI416 C*LU ** SEXI417 Lutetium Metal hexagonal (Mg-type) SEXI418 10.00 .010 1 .500 SEXI419 3.5098 3.5098 5.5666 90.0000 90.0000 120.0000 SEXI420 P 63/M M C 194 SEXI421 LU 2c .3333 .6667 .2500 1.000 SEXI422 C*HF ** SEXI423 Hafnium Metal hexagonal (Mg-type) SEXI424 10.00 .010 1 .500 SEXI425 3.1980 3.1980 5.0610 90.0000 90.0000 120.0000 SEXI426 P 63/M M C 194 SEXI427 HF 2c .3333 .6667 .2500 1.000 SEXI428 C*TA ** SEXI429 Tantalum Metal cubic (W-type) SEXI430 10.00 .010 1 .500 SEXI431 3.3025 3.3025 3.3025 90.0000 90.0000 90.0000 SEXI432 I M 3 M 229 SEXI433 TA 2a .0000 .0000 .0000 1.000 SEXI434 C*W ** SEXI435 Tungsten Metal cubic (W-type) SEXI436 10.00 .010 1 .500 SEXI437 3.1652 3.1652 3.1652 90.0000 90.0000 90.0000 SEXI438 I M 3 M 229 SEXI439 W 2a .0000 .0000 .0000 1.000 SEXI440 C*RE ** SEXI441 Rhenium Metal hexagonal (Mg-type) SEXI442 10.00 .010 1 .500 SEXI443 2.7609 2.7609 4.4576 90.0000 90.0000 120.0000 SEXI444 P 63/M M C 194 SEXI445 RE 2c .3333 .6667 .2500 1.000 SEXI446 C*OS ** SEXI447 Osmium Metal hexagonal (Mg-type) SEXI448 10.00 .010 1 .500 SEXI449 2.7353 2.7353 4.3191 90.0000 90.0000 120.0000 SEXI450 P 63/M M C 194 SEXI451 OS 2c .3333 .6667 .2500 1.000 SEXI452 C*IR ** SEXI453 Iridium Metal cubic (Cu-type) SEXI454 10.00 .010 1 .500 SEXI455 3.8390 3.8390 3.8390 90.0000 90.0000 90.0000 SEXI456 F M 3 M 225 SEXI457 IR 4a .0000 .0000 .0000 1.000 SEXI458 C*PT ** SEXI459 Platinum Metal cubic (Cu-type) SEXI460 10.00 .010 1 .500 SEXI461 3.9242 3.9242 3.9242 90.0000 90.0000 90.0000 SEXI462 F M 3 M 225 SEXI463 PT 4a .0000 .0000 .0000 1.000 SEXI464 C*AU ** SEXI465 Gold Metal cubic (Cu-type) SEXI466 10.00 .010 1 .500 SEXI467 4.0789 4.0789 4.0789 90.0000 90.0000 90.0000 SEXI468 F M 3 M 225 SEXI469 AU 4a .0000 .0000 .0000 1.000 SEXI470 C*TL ** SEXI471 Thallium Metal hexagonal (Mg-type) SEXI472 10.00 .010 1 .500 SEXI473 3.4566 3.4566 5.5248 90.0000 90.0000 120.0000 SEXI474 P 63/M M C 194 SEXI475 TL 2c .3333 .6667 .2500 1.000 SEXI476 C*PB ** SEXI477 Lead Metal cubic (Cu-type) SEXI478 10.00 .010 1 .500 SEXI479 4.9507 4.9507 4.9507 90.0000 90.0000 90.0000 SEXI480 F M 3 M 225 SEXI481 PB 4a .0000 .0000 .0000 1.000 SEXI482 C*BI ** SEXI483 Bismuth Metal cubic (W-type) SEXI484 10.00 .010 1 .500 SEXI485 3.8000 3.8000 3.8000 90.0000 90.0000 90.0000 SEXI486 I M 3 M 229 SEXI487 BI 2a .0000 .0000 .0000 1.000 SEXI488 C*TH ** SEXI489 Thorium Metal cubic (Cu-type) SEXI490 10.00 .010 1 .500 SEXI491 5.0845 5.0845 5.0845 90.0000 90.0000 90.0000 SEXI492 F M 3 M 225 SEXI493 TH 4a .0000 .0000 .0000 1.000 SEXI494 C*U GAMMA ** SEXI495 Uranium Metal cubic (gamma-U) SEXI496 10.00 .010 1 .500 SEXI497 3.5321 3.5321 3.5321 90.0000 90.0000 90.0000 SEXI498 I M 3 M 229 SEXI499 U 2a .0000 .0000 .0000 1.000 SEXI500 C*U ALPHA ** SEXI501 Uranium (alpha) SEXI502 10.00 .010 1 .500 SEXI503 2.8537 5.8692 4.9548 90.0000 90.0000 90.0000 SEXI504 C M C M 63 SEXI505 U 4c .0000 .1034 .2500 1.000 SEXI506 C*U BETA ** SEXI507 Uranium (beta) SEXI508 10.00 .010 1 .500 SEXI509 10.7590 10.7590 5.6560 90.0000 90.0000 90.0000 SEXI510 P 42/M N M 136 SEXI511 U 2a .0000 .0000 .0000 1.000 SEXI512 U 4g .3967 -.3967 .0000 1.000 SEXI513 U 8i .5383 .1333 .0000 1.000 SEXI514 U 8i .0608 .2646 .0000 1.000 SEXI515 U 8j .3183 .3183 .2300 1.000 SEXI516 C*AM ** SEXI517 Americium Metal hexagonal (La-type) SEXI518 10.00 .010 1 .500 SEXI519 3.4630 3.4630 11.2310 90.0000 90.0000 120.0000 SEXI520 P 63/M M C 194 SEXI521 AM 2a .0000 .0000 .0000 1.000 SEXI522 AM 2c .3333 .6667 .2500 1.000 SEXI523 C*CAF2 ** SEXI524 Test case F m 3 m (CaF2) SEXI525 10.00 0.010 1 0.500 SEXI526 5.4629 5.4629 5.4629 90.0000 90.0000 90.0000 SEXI527 F M 3 M 225 SEXI528 CA 4a 0.0000 0.0000 0.0000 1.000 SEXI529 F 8c 0.2500 0.2500 0.2500 1.000 SEXI530 C*LAF3 ** SEXI531 LaF3 Wyckoff SEXI532 5.00 .000 1 .000 SEXI533 4.1480 4.1480 7.3540 90.0000 90.0000 120.0000 SEXI534 P 63/M M C SEXI535 LA 2c .3333 .6667 .2500 1.000 SEXI536 F 2b .0000 .0000 .2500 1.000 SEXI537 F 4f .3333 .6667 .5700 1.000 SEXI538 C*CRF3 ** SEXI539 Test Case R -3 C (CrF3) SEXI540 8.0 .1 1 0.5 SEXI541 4.9919 4.9919 13.2142 90.0000 90.0000 120.0000 SEXI542 R -3 C SEXI543 CR 6b .0 .0 .0 1.0 SEXI544 F 18e -.387 0.0 .2500 1.000 SEXI545 C*LICALF ** SEXI546 LiCaAlF6 SEXI547 10.00 .010 1 .500 SEXI548 4.9960 4.9960 9.6360 90.0 90.0 120.0 SEXI549 P -3 1 C 163 SEXI550 CA 2b .0000 .0000 .5000 1.000 SEXI551 LI 2c .3333 .6667 .2500 1.000 SEXI552 AL 2d .6667 .3333 .2500 1.000 SEXI553 F 12i .3755 .0319 .1438 1.000 SEXI554 C*ND2FE17 ** SEXI555 Nd2Fe17 SEXI556 10.00 .010 1 .500 SEXI557 8.7560 8.7560 12.4429 90.0000 90.0000 120.0000 SEXI558 R -3 M SEXI559 ND .0000 .0000 .3434 1.000 SEXI560 FE 1 .0000 .0000 .0960 1.000 SEXI561 FE 2 .5000 .0000 .5000 1.000 SEXI562 FE 3 .2874 .0000 .0000 1.000 SEXI563 FE 4 .1690 .8310 .4890 1.000 SEXI564 C*AL2NI3 ** SEXI565 Al2Ni3 AuCu type P4/mmm SEXI566 10.00 .010 1 .500 SEXI567 3.7730 3.7730 3.2440 90.0000 90.0000 90.0000 SEXI568 P 4/M M M SEXI569 AL e .0000 .5000 .5000 1.000 SEXI570 NI e .0000 .5000 .5000 1.000 SEXI571 NI a .0000 .0000 .0000 1.000 SEXI572 NI c .5000 .5000 .0000 1.000 SEXI573 C*AL2O3 ** SEXI574 Al2O3 alpha corundum SEXI575 10.00 .010 1 .500 SEXI576 4.7564 4.7564 12.9894 90.0000 90.0000 120.0000 SEXI577 R -3 C SEXI578 AL 12 .0000 .0000 .3550 1.000 SEXI579 O 18 .3030 .0000 .2500 1.000 SEXI580 C*AL3NI ** SEXI581 Al3Ni Pnma SEXI582 10.00 .010 1 .500 SEXI583 6.6114 7.3662 4.8112 90.0000 90.0000 90.0000 SEXI584 P N M A SEXI585 AL c .0110 .2500 .4150 1.000 SEXI586 AL d .1740 .0530 .8560 1.000 SEXI587 NI c .8690 .2500 .9450 1.000 SEXI588 C*AL3NI2 ** SEXI589 Al3Ni2 SEXI590 10.00 .010 1 .500 SEXI591 4.0363 4.0363 4.9004 90.0000 90.0000 120.0000 SEXI592 P -3 M 1 SEXI593 AL a .0000 .0000 .0000 1.000 SEXI594 AL d .3333 .6667 .6490 1.000 SEXI595 NI d .3333 .6667 .1490 1.000 SEXI596 C*AL3NI5 ** SEXI597 Al3Ni5 x,y,z as Ga3Pt5 Cmmm SEXI598 10.00 .010 1 .500 SEXI599 7.4400 6.6800 3.7200 90.0000 90.0000 90.0000 SEXI600 C M M M SEXI601 AL 2a .0000 .0000 .0000 1.000 SEXI602 AL 4h .2500 .0000 .5000 1.000 SEXI603 NI 2b .5000 .0000 .0000 1.000 SEXI604 NI 4e .2500 .2500 .0000 1.000 SEXI605 NI 4j .0000 .2250 .5000 1.000 SEXI606 C*ALNI3 ** SEXI607 AlNi3 AuCu3 type Pm3m SEXI608 10.00 .010 1 .500 SEXI609 3.5655 3.5655 3.5655 90.0000 90.0000 90.0000 SEXI610 P M 3 M SEXI611 AL a SEXI612 .0000 .0000 .0000 1.000 SEXI613 NI c .0000 .5000 .5000 1.000 SEXI614 C*HFB2 ** SEXI615 HfB2 C32-type P6/mmm SEXI616 10.00 .010 1 .500 SEXI617 3.1410 3.1410 3.4700 90.0000 90.0000 120.0000 SEXI618 P 6/M M M SEXI619 HF 1a .0000 .0000 .0000 1.000 SEXI620 B 2d .3333 .6667 .5000 1.000 SEXI621 C*HFC ** SEXI622 HfC NaCl 4.646 A SEXI623 10.00 .010 1 .500 SEXI624 4.6460 4.6460 4.6460 90.0000 90.0000 90.0000 SEXI625 F M 3 M SEXI626 HF .0000 .0000 .0000 1.000 SEXI627 C .5000 .5000 .5000 1.000 SEXI628 C*NIAL ** SEXI629 NiAl CsCl 2.8864 SEXI630 10.00 .010 1 .500 SEXI631 2.8864 2.8864 2.8864 90.0000 90.0000 90.0000 SEXI632 P M 3 M SEXI633 AL 1a .0000 .0000 .0000 1.000 SEXI634 NI 1b .5000 .5000 .5000 1.000 SEXI635 C*TAC ** SEXI636 TaC Tantalum Carbide SEXI637 10.00 .010 1 .500 SEXI638 4.4413 4.4413 4.4413 90.0000 90.0000 90.0000 SEXI639 F M 3 M SEXI640 C 4b .5000 .5000 .5000 1.000 SEXI641 TA 4a .0000 .0000 .0000 1.000 SEXI642 C*TA2C ** SEXI643 Ta2C Tantalum subcarbide SEXI644 10.00 .010 1 .500 SEXI645 3.1030 3.1030 4.9378 90.0000 90.0000 120.0000 SEXI646 P -3 M 1 SEXI647 C 1a .0000 .0000 .0000 1.000 SEXI648 TA 2d .3333 .6667 .2537 1.000 SEXI649 C*NIZR ** SEXI650 NiZr nickel zirconium SEXI651 10.00 .010 1 .500 SEXI652 3.2680 9.9370 4.1010 90.0000 90.0000 90.0000 SEXI653 C M C M SEXI654 NI 4c .0000 .0817 .2500 1.000 SEXI655 ZR 4c .0000 .3609 .2500 1.000 SEXI656 C*NIZR2 ** SEXI657 NiZr2 nickel zirconium SEXI658 10.00 .010 1 .500 SEXI659 6.4830 6.4830 5.2670 90.0000 90.0000 90.0000 SEXI660 I 4/M C M SEXI661 NI 4a .0000 .0000 .2500 1.000 SEXI662 ZR 8h .1630 .6630 .0000 1.000 SEXI663 C*TIC ** SEXI664 TIC titanium carbide SEXI665 10.00 .010 1 .500 SEXI666 4.3176 4.3176 4.3176 90.0000 90.0000 90.0000 SEXI667 F M 3 M SEXI668 TI 4a .0000 .0000 .0000 1.000 SEXI669 C 4b .5000 .5000 .5000 1.000 SEXI670 C*W2C ** SEXI671 W2C P63/mmc L3'-type SEXI672 10.00 .010 1 .500 SEXI673 2.9949 2.9949 4.7264 90.0000 90.0000 120.0000 SEXI674 P 63/M M SEXI675 W .3333 .6667 .2500 1.000 SEXI676 C .0000 .0000 .0000 1.000 SEXI677 C*W2C TRI ** SEXI678 W2C TRI P-3m1 (Wyckoff) SEXI679 10.00 .010 1 .500 SEXI680 2.9949 2.9949 4.7264 90.0000 90.0000 120.0000 SEXI681 P -3 M 1 SEXI682 W .3333 .6667 .2500 1.000 SEXI683 C .0000 .0000 .0000 1.000 SEXI684 C*WC ** SEXI685 WC hexagonal P6/mmm SEXI686 10.00 .010 1 .500 SEXI687 2.9065 2.9065 2.8366 90.0000 90.0000 120.0000 SEXI688 P 6/M M M SEXI689 W 0 .0000 .0000 .0000 1.000 SEXI690 C .6667 .3333 .5000 1.000 SEXI691 C*WC P-6 ** SEXI692 WC P-6 hexagonal P-6m2 SEXI693 10.00 .010 1 .500 SEXI694 2.9065 2.9065 2.8366 90.0000 90.0000 120.0000 SEXI695 P -6 M 2 SEXI696 W .0000 .0000 .0000 1.000 SEXI697 C .6667 .3333 .5000 1.000 SEXI698 C*WO3 HIGH** SEXI699 WO3 High temp P4/nmm SEXI700 10.00 .010 1 .500 SEXI701 5.2720 5.2720 3.9200 90.0000 90.0000 90.0000 SEXI702 P 4/N M M SEXI703 W 2c .2500 .2500 .0600 1.000 SEXI704 O 4d .0000 .0000 .0000 1.000 SEXI705 O 2c .2500 .2500 .5000 1.000 SEXI706 C*WO3 ** SEXI707 WO3 low temp P21/c SEXI708 10.00 .010 1 .500 SEXI709 3.8350 7.5170 7.2850 90.0000 90.9000 90.0000 SEXI710 P 21/C SEXI711 W .0620 .0320 .2500 1.000 SEXI712 C*YBACUO7 ** SEXI713 YBa2Cu3O7 superconductor SEXI714 10.00 .010 1 .500 SEXI715 3.8148 3.8794 11.6492 90.0000 90.0000 90.0000 SEXI716 P M M M 47 SEXI717 Y 1h .5000 .5000 .5000 1.000 SEXI718 BA 2t .5000 .5000 .1855 1.000 SEXI719 CU 1a .0000 .0000 .0000 1.000 SEXI720 CU 2q .0000 .0000 .3558 1.000 SEXI721 O 2q .0000 .0000 .1584 1.000 SEXI722 O 2r .0000 .5000 .3778 1.000 SEXI723 O 2s .5 .0 .3779 1.0 SEXI724 O 1e .0000 .5000 .0000 1.000 SEXI725 C*ERBACUO6** SEXI726 ErBa2Cu3O6 semiconducting SEXI727 10.00 .010 1 .500 SEXI728 3.8460 3.8460 11.7920 90.0000 90.0000 90.0000 SEXI729 P 4/M M M 123 SEXI730 ER 1d .5 .5 .5 1.000 SEXI731 BA 2h .5000 .5000 .1951 1.000 SEXI732 CU 1a .0000 .0000 .0000 1.000 SEXI733 CU 2g .0000 .0000 .3610 1.000 SEXI734 O 2g .0000 .0000 .1532 1.000 SEXI735 O 4i .0000 .5000 .3797 1.000 SEXI736 C*GDBACUO ** SEXI737 GdBaCuO SEXI738 10.00 .010 1 .500 SEXI739 3.8384 3.9031 11.7068 90.0000 90.0000 90.0000 SEXI740 P M M M SEXI741 GD .5000 .5000 .5000 1.000 SEXI742 BA .5000 .5000 .1902 1.000 SEXI743 CU 1 .0000 .0000 .0000 1.000 SEXI744 CU 2 .0000 .0000 .3586 1.000 SEXI745 O 1 .0000 .0000 .1541 1.000 SEXI746 O 2 .0000 .5000 .3784 1.000 SEXI747 O 3 .5000 .0000 .3784 1.000 SEXI748 O 4 .0000 .5000 .0000 1.000 SEXI749 C*BISCCO ** SEXI750 BiSCCO Bell Labs SEXI751 10.00 .010 1 .500 SEXI752 5.4140 5.4180 30.8900 90.0000 90.0000 90.0000 SEXI753 F M M M SEXI754 BI 1 .0000 .0000 .1989 1.000 SEXI755 SR .0000 .0000 .6091 1.000 SEXI756 CA .0000 .5000 .0000 1.000 SEXI757 BI 2 .0000 .5000 .0000 1.000 SEXI758 CU 0 .0000 .0000 .0543 1.000 SEXI759 O 1 .2500 .2500 .0510 1.000 SEXI760 O 2 .0000 .0000 .6980 1.000 SEXI761 O 3 .0000 .0000 .1200 1.000 SEXI762 C*YBCOSUPE** SEXI763 YBCO Superstructure 2a SEXI764 10.00 .010 1 .500 SEXI765 7.6290 3.8874 11.6649 90.0000 90.0000 90.0000 SEXI766 P M M M SEXI767 Y .2500 .5000 .5000 1.000 SEXI768 BA .2500 .5000 .1902 1.000 SEXI769 CU 1A .0000 .0000 .0000 1.000 SEXI770 CU 2Q .0000 .0000 .3586 1.000 SEXI771 CU 1B .5000 .0000 .0000 1.000 SEXI772 CU 2S .5000 .0000 .3586 1.000 SEXI773 O 2Q .0000 .0000 .1541 1.000 SEXI774 O 2R .0000 .5000 .3784 1.000 SEXI775 O 4W .2500 .0000 .3784 1.000 SEXI776 O 1E .0000 .5000 .0000 1.000 SEXI777 O 1F .5000 .5000 .0000 1.000 SEXI778 O 2S .5000 .0000 .1541 1.000 SEXI779 O 2T .5000 .5000 .3784 1.000 SEXI780 C*CEMN2SI2** SEXI781 CeMn2Si2 (ThCr2Si2 structure) SEXI782 10.00 .010 1 .500 SEXI783 4.0098 4.0098 10.5242 90.0000 90.0000 90.0000 SEXI784 I 4/M M M 139 SEXI785 CE 2a .0000 .0000 .0000 1.000 SEXI786 MN 4d .0000 .5000 .2500 1.000 SEXI787 SI 4e .0000 .0000 .3750 1.000 SEXI788 C*CECO2SI2** SEXI789 CeCo2Si2 ASTM SEXI790 10.00 .010 1 .500 SEXI791 3.9619 3.9619 9.7960 90.0000 90.0000 90.0000 SEXI792 I 4/M M M SEXI793 CE .0000 .0000 .0000 1.000 SEXI794 CO .0000 .5000 .2500 1.000 SEXI795 SI .0000 .0000 .3750 1.000 SEXI796 C*CECOSI3 ** SEXI797 CeCoSi3 ASTM SEXI798 10.00 .010 1 .500 SEXI799 4.1313 4.1313 9.5640 90.0000 90.0000 90.0000 SEXI800 I 4 M M SEXI801 CE .0000 .0000 .0000 1.000 SEXI802 SI 4b .0000 .5000 .2500 1.000 SEXI803 SI 2a .0000 .0000 .3750 1.000 SEXI804 CO .0000 .0000 .6250 1.000 SEXI805 C*CRF3 P1 ** SEXI806 CrF3 P1 triclinic SEXI807 10.00 .010 1 .500 SEXI808 5.2640 5.2640 5.2640 56.6090 56.6090 56.6090 SEXI809 P 1 SEXI810 CR .0000 .0000 .0000 1.000 SEXI811 CR .5000 .5000 .5000 1.000 SEXI812 F -.1370 .6370 .2500 1.000 SEXI813 F .1370 .3630 .7500 1.000 SEXI814 F .6370 .2500 -.1370 1.000 SEXI815 F .3630 .7500 .1370 1.000 SEXI816 F .2500 -.1370 .6370 1.000 SEXI817 F .7500 .1370 .3630 1.000 SEXI818 C*DYCO2B2 ** SEXI819 DyCo2B2 ASTM SEXI820 10.00 .010 1 .500 SEXI821 3.5548 3.5548 9.3310 90.0000 90.0000 90.0000 SEXI822 I 4/M M M SEXI823 DY .0000 .0000 .0000 1.000 SEXI824 CO .0000 .5000 .2500 1.000 SEXI825 B .0000 .0000 .3750 1.000 SEXI826 C*ERCO2B2 ** SEXI827 ErCo2B2 ASTM SEXI828 10.00 .010 1 .500 SEXI829 3.5450 3.5450 9.1610 90.0000 90.0000 90.0000 SEXI830 I 4/M M M SEXI831 ER .0000 .0000 .0000 1.000 SEXI832 CO .0000 .5000 .2500 1.000 SEXI833 B .0000 .0000 .3750 1.000 SEXI834 C*TI4FE2O ** SEXI835 Ti4Fe2O eta phase SEXI836 10.00 .010 1 .500 SEXI837 11.3300 11.3300 11.3300 90.0000 90.0000 90.0000 SEXI838 F D 3 M SEXI839 TI 48 .9360 .1250 .1250 1.000 SEXI840 TI 16 .5000 .5000 .5000 1.000 SEXI841 FE 32 .2894 .2894 .2894 1.000 SEXI842 O 16 .0000 .0000 .0000 1.000 SEXI843 C*GDCO2B2 ** SEXI844 GdCo2B2 ASTM SEXI845 10.00 .010 1 .500 SEXI846 3.5729 3.5729 9.5410 90.0000 90.0000 90.0000 SEXI847 I 4/M M M SEXI848 GD .0000 .0000 .0000 1.000 SEXI849 CO .0000 .5000 .2500 1.000 SEXI850 B .0000 .0000 .3750 1.000 SEXI851 C*HOCO2B2 ** SEXI852 HoCo2B2 ASTM SEXI853 10.00 .010 1 .500 SEXI854 3.5517 3.5517 9.2510 90.0000 90.0000 90.0000 SEXI855 I 4/M M M SEXI856 HO .0000 .0000 .0000 1.000 SEXI857 CO .0000 .5000 .2500 1.000 SEXI858 B .0000 .0000 .3750 1.000 SEXI859 C*LACO2B2 ** SEXI860 LaCo2B2 ASTM SEXI861 10.00 .010 1 .500 SEXI862 3.6186 3.6186 10.2230 90.0000 90.0000 90.0000 SEXI863 I 4/M M M SEXI864 LA .0000 .0000 .0000 1.000 SEXI865 CO .0000 .5000 .2500 1.000 SEXI866 B .0000 .0000 .3750 1.000 SEXI867 C*PR2CUO4 ** SEXI868 Pr2CuO4 data from refinement SEXI869 10.00 .010 1 .500 SEXI870 3.9625 3.9625 12.2359 90.0000 90.0000 90.0000 SEXI871 I 4/M M M SEXI872 PR .0000 .0000 .3514 1.000 SEXI873 CU .0000 .0000 .0000 1.000 SEXI874 O 1 .0000 .5000 .0000 1.000 SEXI875 O 2 .0000 .5000 .2500 1.000 SEXI876 C*ND2FE17H** SEXI877 Nd2Fe17H ASTM SEXI878 10.00 .010 1 .500 SEXI879 8.7013 8.7013 12.5748 90.0000 90.0000 120.0000 SEXI880 R -3 M SEXI881 ND .0000 .0000 .3434 1.000 SEXI882 FE 1 .0000 .0000 .0960 1.000 SEXI883 FE 2 .5000 .0000 .5000 1.000 SEXI884 FE 3 .2874 .0000 .0000 1.000 SEXI885 FE 4 .1690 .8310 .4890 1.000 SEXI886 C*NDCO2B2 ** SEXI887 NdCo2B2 ASTM SEXI888 10.00 .010 1 .500 SEXI889 3.5938 3.5938 9.8500 90.0000 90.0000 90.0000 SEXI890 I 4/M M M SEXI891 ND .0000 .0000 .0000 1.000 SEXI892 CO .0000 .5000 .2500 1.000 SEXI893 B .0000 .0000 .3750 1.000 SEXI894 C*PRCO2B2 ** SEXI895 PrCo2B2 ASTM SEXI896 10.00 .010 1 .500 SEXI897 3.5985 3.5985 9.9510 90.0000 90.0000 90.0000 SEXI898 I 4/M M M SEXI899 PR .0000 .0000 .0000 1.000 SEXI900 CO .0000 .5000 .2500 1.000 SEXI901 B .0000 .0000 .3750 1.000 SEXI902 C*SMCO2B2 ** SEXI903 SmCo2B2 ASTM SEXI904 10.00 .010 1 .500 SEXI905 3.5806 3.5806 9.6730 90.0000 90.0000 90.0000 SEXI906 I 4/M M M SEXI907 SM .0000 .0000 .0000 1.000 SEXI908 CO .0000 .5000 .2500 1.000 SEXI909 B .0000 .0000 .3750 1.000 SEXI910 C*TBCO2B2 ** SEXI911 TbCo2B2 ASTM SEXI912 10.00 .010 1 .500 SEXI913 3.5607 3.5607 9.4230 90.0000 90.0000 90.0000 SEXI914 I 4/M M M SEXI915 TB .0000 .0000 .0000 1.000 SEXI916 CO .0000 .5000 .2500 1.000 SEXI917 B .0000 .0000 .3750 1.000 SEXI918 C*YCO2B2 ** SEXI919 YCo2B2 ASTM SEXI920 10.00 .010 1 .500 SEXI921 3.5598 3.5598 9.3420 90.0000 90.0000 90.0000 SEXI922 I 4/M M M SEXI923 Y .0000 .0000 .0000 1.000 SEXI924 CO .0000 .5000 .2500 1.000 SEXI925 B .0000 .0000 .3750 1.000 SEXI926 C*YB66 ** SEXI927 YB66 Richards & Casper Acta Cryst B25 237 1969 SEXI928 10.00 .050 1 .500 SEXI929 23.4400 23.4400 23.4400 90.0000 90.0000 90.0000 SEXI930 F M 3 C 226 SEXI931 Y 48f .0545 .2500 .2500 0.500 SEXI932 B 2 .0000 .0372 .0592 1.000 SEXI933 B 3 .0000 .0760 .1166 1.000 SEXI934 B 4 .0000 .0389 .1814 1.000 SEXI935 B 5 .0000 .1484 .2419 1.000 SEXI936 B 6 .0000 .1859 .1719 1.000 SEXI937 B 7 .0384 .1403 .1214 1.000 SEXI938 B 8 .0392 .0817 .2294 1.000 SEXI939 B 9 .0631 .0775 .1586 1.000 SEXI940 B 10 .0636 .1460 .1949 1.000 SEXI941 B 11 .1319 .1749 .1972 0.710 SEXI942 B 12 .2342 .1587 .3008 0.650 SEXI943 B 13 .1734 .1278 .2573 0.280 SEXI944 B 14 .2341 .2341 .2341 0.279 SEXI945 C*Y2BACUO5** SEXI946 Y2BaCuO5 SEXI947 10.00 .050 1 .500 SEXI948 12.0450 5.6060 7.0460 90.0000 90.0000 90.0000 SEXI949 P N M A 62 SEXI950 Y 4c .0741 .2500 .3973 1.000 SEXI951 Y 4c2 .2884 .2500 .1181 1.000 SEXI952 BA 4c -.0959 .2500 -.0713 1.000 SEXI953 CU 4c .6599 .2500 .7125 1.000 SEXI954 O 4c1 .1025 .2500 .0847 1.000 SEXI955 O 8d1 .4334 -.0065 .0164 1.000 SEXI956 O 8d2 .2266 .4993 .3575 1.000 SEXI957 C*ER2BCUO5** SEXI958 Er2BaCuO5 SEXI959 10.00 .050 1 .500 SEXI960 12.1410 5.6460 7.1070 90.0000 90.0000 90.0000 SEXI961 P N M A 62 SEXI962 ER 4c .0741 .2500 .3973 1.000 SEXI963 ER 4c2 .2884 .2500 .1181 1.000 SEXI964 BA 4c -.0959 .2500 -.0713 1.000 SEXI965 CU 4c .6599 .2500 .7125 1.000 SEXI966 O 4c1 .1025 .2500 .0847 1.000 SEXI967 O 8d1 .4334 -.0065 .0164 1.000 SEXI968 O 8d2 .2266 .4993 .3575 1.000 SEXI969 C*BACUO2 ** SEXI970 BaCuO2 SEXI971 10.00 .050 1 .500 SEXI972 18.2700 18.2700 18.2700 90.0000 90.0000 90.0000 SEXI973 I M 3 M 229 SEXI974 BA 48j .0000 .1510 .3100 1.000 SEXI975 BA 24h .0000 .3640 .3640 1.000 SEXI976 BA 16f .1770 .1770 .1770 1.000 SEXI977 BA 2a .0000 .0000 .0000 1.000 SEXI978 CU 48i .2500 .1500 .3500 1.000 SEXI979 CU 24h .0000 .1250 .1250 1.000 SEXI980 CU 12e .2060 .0000 .0000 0.500 SEXI981 CU 12e2 .4300 .0000 .0000 1.000 SEXI982 O 48k1 .0720 .0720 .1860 1.000 SEXI983 O 48k2 .1440 .1440 .3430 1.000 SEXI984 O 48k3 .2670 .2670 .0850 1.000 SEXI985 O 12d .2500 .0000 .5000 1.000 SEXI986 O 12e .3380 .0000 .0000 1.000 SEXI987 O 48j .0000 .1120 .4400 0.250 SEXI988 C*ER2O3 ** SEXI989 Erbium (III) oxide SEXI990 10.00 .050 1 .500 SEXI991 10.5470 10.5470 10.5470 90.0000 90.0000 90.0000 SEXI992 I A 3 206 SEXI993 ER 8b .2500 .2500 .2500 1.000 SEXI994 ER 24d .9655 .0000 .2500 1.000 SEXI995 O 48e .3910 .1520 .3790 1.000 SEXI996 C*Y2O3 ** SEXI997 Yttrium (III) oxide SEXI998 10.00 .050 1 .500 SEXI999 10.6040 10.6040 10.6040 90.0000 90.0000 90.0000 SEXI100 I A 3 206 SEXI100 Y 8b .2500 .2500 .2500 1.000 SEXI100 Y 24d .9655 .0000 .2500 1.000 SEXI100 O 48e .3910 .1520 .3790 1.000 SEXI100 C*BAO2 ** SEXI100 Barium peroxide SEXI100 10.00 .050 1 .500 SEXI100 3.8070 3.8070 6.8410 90.0000 90.0000 90.0000 SEXI100 I 4/M M M 139 SEXI100 BA 2a .0000 .0000 .0000 1.000 SEXI101 O 4e .0000 .0000 .3910 1.000 SEXI101 C*BAO ** SEXI101 Barium oxide (NaCl-type) SEXI101 10.00 .050 1 .500 SEXI101 5.5390 5.5390 5.5390 90.0000 90.0000 90.0000 SEXI101 F M 3 M 225 SEXI101 BA 4a .0000 .0000 .0000 1.000 SEXI101 O 4b .5000 .5000 .5000 1.000 SEXI101 C*CUO ** SEXI101 Copper oxide SEXI102 10.00 .010 1 .500 SEXI102 4.6620 3.4160 5.1180 90.0000 99.4900 90.0000 SEXI102 C 2/C 15 SEXI102 CU 4c .2500 .2500 .0000 1.000 SEXI102 O 4e .0 .4160 .25 1.0 SEXI102 C*ERBACUO7** SEXI102 ErBa2Cu3O7 Rupp Phys Rev SEXI102 10.00 .050 1 .500 SEXI102 3.8030 3.8730 11.6200 90.0000 90.0000 90.0000 SEXI102 P M M M 47 SEXI103 ER 1h .5000 .5000 .5000 1.000 SEXI103 BA 2t .5000 .5000 .1838 1.000 SEXI103 CU 1a .0000 .0000 .0000 1.000 SEXI103 CU 2q .0000 .0000 .3552 1.000 SEXI103 O 2q .0000 .0000 .1568 1.000 SEXI103 O 2s .5000 .0000 .3779 1.000 SEXI103 O 2r .0000 .5000 .3790 1.000 SEXI103 O 1e .0000 .5000 .0000 1.000 SEXI103 C*TAB2 ** SEXI103 Tantalum diboride SEXI104 10.00 .050 1 .500 SEXI104 3.0880 3.0880 3.2410 90.0000 90.0000 120.0000 SEXI104 P 6/M M M 191 SEXI104 B 2c .3333 .6667 .5000 1.000 SEXI104 TA 1a .0000 .0000 .0000 1.000 SEXI104 C*TAB ** SEXI104 Tantalum boride 1:1 SEXI104 10.00 .050 1 .500 SEXI104 3.2760 8.6690 3.1570 90.0000 90.0000 90.0000 SEXI104 C M C M 63 SEXI105 B 4c .0000 .4400 .2500 1.000 SEXI105 TA 4c .0000 .1460 .2500 1.000 SEXI105 C*TIB2 ** SEXI105 Titanium diboride SEXI105 10.00 .050 1 .500 SEXI105 3.0300 3.0300 3.2320 90.0000 90.0000 120.0000 SEXI105 P 6/M M M 191 SEXI105 B 2d .3333 .6667 .5000 1.000 SEXI105 TI 1a .0000 .0000 .0000 1.000 SEXI105 C*TIB ** SEXI106 Titanium boride 1:1 SEXI106 10.00 .050 1 .500 SEXI106 6.1120 3.0340 4.5600 90.0000 90.0000 90.0000 SEXI106 P N M A 62 SEXI106 B 4c .0290 .2500 .6030 1.000 SEXI106 TI 4c .1770 .2500 .1230 1.000 SEXI106 C*TIN ** SEXI106 Titanium nitride SEXI106 10.00 .050 1 .500 SEXI106 4.2390 4.2390 4.2390 90.0000 90.0000 90.0000 SEXI107 F M 3 M 225 SEXI107 TI 4b .5000 .5000 .5000 1.000 SEXI107 N 4a .0000 .0000 .0000 1.000 SEXI107 C*ZRB2 ** SEXI107 Zirconium diboride SEXI107 10.00 .050 1 .500 SEXI107 3.1650 3.1650 3.5200 90.0000 90.0000 120.0000 SEXI107 P 6/M M M 191 SEXI107 B 2d .3333 .6667 .5000 1.000 SEXI107 ZR 1a .0000 .0000 .0000 1.000 SEXI108 C*ZRC ** SEXI108 Zirconium carbide SEXI108 10.00 .050 1 .500 SEXI108 4.6957 4.6957 4.6957 90.0000 90.0000 90.0000 SEXI108 F M 3 M 225 SEXI108 C 4a .0000 .0000 .0000 1.000 SEXI108 ZR 4b .5000 .5000 .5000 1.000 SEXI108 C*B4C ** SEXI108 Boron carbide 4:1 SEXI108 10.00 .050 1 .500 SEXI109 5.6330 5.6330 12.1640 90.0000 90.0000 120.0000 SEXI109 R -3 M 166 SEXI109 B 3b .0000 .0000 .5000 1.000 SEXI109 B 18h1 .1631 .8369 .6412 1.000 SEXI109 B 18h2 .2255 .7745 .7801 1.000 SEXI109 C 6c .0000 .0000 .3824 1.000 SEXI109 C*COO ** SEXI109 Cobalt oxide NaCl structure SEXI109 10.00 .010 1 .500 SEXI109 4.2603 4.2603 4.2603 90.0000 90.0000 90.0000 SEXI110 F M 3 M 225 SEXI110 CO 4a .0000 .0000 .0000 SEXI110 o 4c .500 .5000 .5000 SEXI110 C*COBR2 ** SEXI110 Cobalt dibromide SEXI110 10.00 .010 1 .500 SEXI110 3.6800 3.6800 6.1200 90.0000 90.0000 120.0000 SEXI110 P -3 M 1 164 SEXI110 CO 1a .0000 .0000 .0000 SEXI110 BR 2d .3333 .6667 .2500 SEXI111 C*PDO ** SEXI111 palladium monoxide SEXI111 10.00 .010 1 .500 SEXI111 3.0430 3.0430 5.3370 90.0000 90.0000 90.0000 SEXI111 P 42/M M C 131 SEXI111 PD 2c .0000 .5000 .0000 SEXI111 O 2e .0000 .0000 .2500 SEXI111 C*CU2O ** SEXI111 Copper(I)oxide SEXI111 10.00 .050 1 .500 SEXI112 4.2170 4.2170 4.2170 90.0000 90.0000 90.0000 SEXI112 P N 3 M 224 SEXI112 CU 4b .2500 .2500 .2500 1.000 SEXI112 O 2a .0000 .0000 .0000 1.000 SEXI112 C*BACU2O2 ** SEXI112 Barium Copper (I) oxide SEXI112 10.00 .050 1 .500 SEXI112 5.7220 5.7220 10.0640 90.0000 90.0000 90.0000 SEXI112 I 41/A M D 141 SEXI112 BA 4a .0000 .7500 .1250 1.000 SEXI113 CU 8d .0000 .0000 .5000 1.000 SEXI113 O 8e .0000 .2500 .1350 1.000 SEXI113 C*ER2CU2O5** SEXI113 Er2Cu2O5 SEXI113 10.00 .050 1 .500 SEXI113 10.7760 3.4714 12.4380 90.0000 90.0000 90.0000 SEXI113 P N A 21 33 SEXI113 HO 4a1 .2067 .2216 .0000 1.000 SEXI113 HO 4a2 .0411 .2179 .3296 1.000 SEXI113 CU 4a1 .9889 .6714 .1125 1.000 SEXI114 CU 4a2 .2598 .6470 .2145 1.000 SEXI114 O 4a1 .1820 .7210 .3470 1.000 SEXI114 O 4a2 .3290 .6840 .0600 1.000 SEXI114 O 4a3 .1120 .3230 .1710 1.000 SEXI114 O 4a4 .4320 .7500 .2600 1.000 SEXI114 O 4a5 .4170 .2550 .4670 1.000 SEXI114 C*BATIO3 ** SEXI114 TITLE BaTiO3, Barium Titanate SEXI114 10.00 .050 1 .500 SEXI114 4.01180 4.01180 4.01180 90.0 90.0 90.0 SEXI115 P M 3 M SEXI115 BA 1a .0000 .0000 .0000 1.000 SEXI115 TI 1b .5000 .5000 .5000 1.000 SEXI115 O 3c .5000 .5000 .0000 1.000 SEXI115 C*TIO2 RU ** SEXI115 TiO2 rutile SEXI115 10.00 .050 1 .500 SEXI115 4.5922 4.5922 2.9590 90.0000 90.0000 90.0000 SEXI115 P 42/M N M 136 SEXI115 TI 2a .0000 .0000 .0000 1.000 SEXI116 O 4f .3051 .3051 .0000 1.000 SEXI116 C*UBC ** SEXI116 Uranuim Boro-Carbide SEXI116 6.50 .000 1 .000 SEXI116 3.5980 11.9700 3.3460 90.0000 90.0000 90.0000 SEXI116 C M C M 63 SEXI116 B 4c .0000 .4650 .2500 1.000 SEXI116 C 4c .0000 .3280 .2500 1.000 SEXI116 U 4c .0000 .1320 .2500 1.000 SEXI116 C*ZRSIO2 ** SEXI117 ZrSiO2 SEXI117 10.00 .010 1 .500 SEXI117 6.6042 6.6042 5.9796 90.0000 90.0000 90.0000 SEXI117 I 41/A M D 141 SEXI117 ZR 4a .0000 .7500 .1250 SEXI117 SI 4b .0000 .2500 .3750 SEXI117 O 16h .0000 .0660 .1951 SEXI117 C*CEPT ** SEXI117 CePt CrB - type SEXI117 10.00 .050 1 .500 SEXI118 3.9210 10.9200 4.5240 90.0000 90.0000 90.0000 SEXI118 C M C M 63 SEXI118 CE 4c .0000 .4400 .2500 1.000 SEXI118 PT 4c .0000 .1460 .2500 1.000 SEXI118 C*CEPT2 ** SEXI118 CePt2, MgCu2 - type SEXI118 10.00 .050 1 .500 SEXI118 7.7329 7.7329 7.7329 90.0000 90.0000 90.0000 SEXI118 F D 3 M 227 SEXI118 CE 8a .1250 .1250 .1250 1.000 SEXI119 PT 16d .5000 .5000 .5000 1.000 SEXI119 C*CEPT3 ** SEXI119 CePt3, AuCu3 - type SEXI119 10.00 .050 1 .500 SEXI119 4.1620 4.1620 4.1620 90.0000 90.0000 90.0000 SEXI119 P M 3 M 221 SEXI119 CE 1a .0000 .0000 .0000 1.000 SEXI119 PT 3c .0000 .5000 .5000 1.000 SEXI119 C*CEPT5 ** SEXI119 CePt5, CaCu5 - type SEXI120 10.00 .050 1 .500 SEXI120 5.3685 5.3685 4.3830 90.0000 90.0000 120.0000 SEXI120 P 6/M M M 191 SEXI120 CE 1a .0000 .0000 .0000 1.000 SEXI120 PT 2c .3333 .6667 .0000 1.000 SEXI120 PT 3g .5000 .0000 .5000 1.000 SEXI120 C*CE3PT2 ** SEXI120 Ce3Pt2, Er3Ni2 - type SEXI120 10.00 .050 1 .500 SEXI120 8.9810 8.9810 17.0780 90.0000 90.0000 120.0000 SEXI121 R -3 148 SEXI121 CE 3b .0000 .0000 .5000 1.000 SEXI121 CE 6f .0000 .0000 .2912 1.000 SEXI121 CE 18f .2357 .9825 .0930 1.000 SEXI121 PT 18f .5800 .9771 .0630 1.000 SEXI121 C*CE3PT4 ** SEXI121 Ce3Pt4, Pu3Pd4 - type SEXI121 10.00 .050 1 .500 SEXI121 13.6570 13.6570 5.7810 90.0000 90.0000 120.0000 SEXI121 R -3 148 SEXI122 CE 18f .0440 .2110 .2370 1.000 SEXI122 PT 3a .0000 .0000 .0000 1.000 SEXI122 PT 3b .0000 .0000 .5000 1.000 SEXI122 PT 18f .2710 .2180 .2780 1.000 SEXI122 C*CE7PT3 ** SEXI122 Ce7Pt3, Th7Fe3 - type SEXI122 10.00 .050 1 .500 SEXI122 10.2040 10.2040 6.3990 90.0000 90.0000 120.0000 SEXI122 P 63 M C 186 SEXI122 PT 6c .8150 .1850 .3100 1.000 SEXI123 CE 2b .3333 .6667 .0600 1.000 SEXI123 CE 6c1 .1260 .8740 .2500 1.000 SEXI123 CE 6c2 .5440 .4560 .0300 1.000 SEXI123 C*FE2O3 ** SEXI123 Fe2O3, alpha - Al2O3 type SEXI123 10.00 .010 1 .500 SEXI123 5.0231 5.0231 13.7135 90.0000 90.0000 120.0000 SEXI123 R -3 C 167 SEXI123 FE 4c .0000 .0000 .3553 SEXI123 O 6e .3030 .0000 .2500 SEXI124 C*BATIO3 ** SEXI124 BaTiO3, Barium Titanate SEXI124 10.00 .050 1 .500 SEXI124 4.01180 4.01180 4.01180 90.0 90.0 90.0 SEXI124 P M 3 M SEXI124 BA 1a .0000 .0000 .0000 1.000 SEXI124 TI 1b .5000 .5000 .5000 1.000 SEXI124 O 3c .5000 .5000 .0000 1.000 SEXI124 C*LICACRP3** SEXI124 LiCaCrF6 P31c no inversion centre SEXI125 10.00 .050 1 .500 SEXI125 5.1054 5.1054 9.7786 90.0000 90.0000 120.0000 SEXI125 P 3 1 C 159 SEXI125 CA 2a .0000 .0000 .0010 1.000 SEXI125 LI 2b .3333 .6667 .2500 1.000 SEXI125 CR 2b .3333 .6667 .7500 1.000 SEXI125 F 61 .3659 .9700 .3600 1.000 SEXI125 F 62 .6341 .9700 .1400 1.000 SEXI125 C*LICACRF6** SEXI125 Lithium Calcium Chromium Fluoride, Rupp Neutron SEXI126 10.00 .010 1 .500 SEXI126 5.1054 5.1054 9.7786 90. 90. 120. SEXI126 P -3 1 C 163 SEXI126 CA 2b .0000 .0000 .5000 1.000 SEXI126 LI 2c .3333 .6667 .2500 1.000 SEXI126 CR 2d .6667 .3333 .2500 1.000 SEXI126 F 12i .3662 .0192 .1405 1.000 SEXI126 C*LISRCRF6** SEXI126 Lithium Strontium Chromium Fluoride SEXI126 10.00 .010 1 .500 SEXI127 5.1700 5.1700 10.3400 90. 90. 120. SEXI127 P -3 1 C 163 SEXI127 SR 2b .0000 .0000 .5000 1.000 SEXI127 LI 2c .3333 .6667 .2500 1.000 SEXI127 CR 2d .6667 .3333 .2500 1.000 SEXI127 F 12i .3698 .0205 .1404 1.000 SEXI127 C*LISRALF6** SEXI127 Lithium Strontium Aluminium Fluoride SEXI127 10.00 .010 1 .500 SEXI127 5.0840 5.0840 10.2100 90. 90. 120. SEXI128 P -3 1 C 163 SEXI128 SR 2b .0000 .0000 .5000 1.000 SEXI128 LI 2c .3333 .6667 .2500 1.000 SEXI128 AL 2d .6667 .3333 .2500 1.000 SEXI128 F 12i .3698 .0205 .1404 SEXI128 C*LI2ZRF6 ** SEXI128 ZrLi2F6 SEXI128 10.00 .050 1 .500 SEXI128 4.9800 4.9800 4.6600 90.0000 90.0000 120.0000 SEXI128 P -3 1 M 162 SEXI129 ZR 1a .0000 .0000 .0000 1.000 SEXI129 LI 2d .3333 .6667 .5000 1.000 SEXI129 F 6k .3330 .0000 .2400 1.000 SEXI129 C*CALICRF6** SEXI129 LiCaCrF6 statistic on 2k SEXI129 10.00 .050 1 .500 SEXI129 5.0950 5.0950 4.8600 90.0000 90.0000 120.0000 SEXI129 P -3 1 M 162 SEXI129 CA 1a .0000 .0000 .0000 1.000 SEXI129 CR 2k .3333 .6667 .5000 .500 SEXI130 LI 2k .3333 .6667 .5000 .500 SEXI130 F 6k .3330 .0000 .2400 1.000 SEXI130 C*SI3N4 ** SEXI130 Si3N4, alpha SEXI130 10.00 .010 1 .500 SEXI130 7.8180 7.8180 5.5910 90.0000 90.0000 120.0000 SEXI130 P 3 1 C 159 SEXI130 N 2a .0000 .0000 .4503 SEXI130 N 2b .3333 .6667 .5926 SEXI130 N 6c .6558 .6075 .4320 SEXI131 N 6c .3154 .3192 .6962 SEXI131 SI 6c .0829 .5135 .6558 SEXI131 SI 6c2 .2555 .1682 .4509 SEXI131 C*UN ** SEXI131 Uranium Nitride SEXI131 10.00 .010 1 .500 SEXI131 4.8894 4.8894 4.8894 90.0000 90.0000 90.0000 SEXI131 F M 3 M 225 SEXI131 N 4a .0000 .0000 .0000 SEXI131 U 4b .5000 .5000 .5000 SEXI132 C*UC ** SEXI132 Uranium Carbide SEXI132 10.00 .010 1 .500 SEXI132 4.9591 4.9591 4.9591 90.0000 90.0000 90.0000 SEXI132 F M 3 M 225 SEXI132 U 4a .0000 .0000 .0000 SEXI132 C 4c .5000 .5000 .5000 SEXI132 C*LISRCRF6** SEXI132 Lithium Strontium Chromium Fluoride SEXI132 10.00 .010 1 .500 SEXI133 5.1764 5.1764 10.3723 90. 90. 120. SEXI133 P -3 1 C 163 SEXI133 SR 2b .0000 .0000 .5000 1.000 SEXI133 LI 2c .3333 .6667 .2500 1.000 SEXI133 CR 2d .6667 .3333 .2500 1.000 SEXI133 F 12i .3698 .0205 .1404 1.000 SEXI133 C*TEST0001** SEXI133 Ta Pm3m test SEXI133 10.00 .050 1 .500 SEXI133 3.0000 3.0000 3.0000 90.0000 90.0000 90.0000 SEXI134 P M 3 M 221 SEXI134 TA 1a .0000 .0000 .0000 1.000 SEXI134 C*TEST0002** SEXI134 Ta Pm3m double cell SEXI134 10.00 .050 1 .500 SEXI134 6.0000 6.0000 6.0000 90.0000 90.0000 90.0000 SEXI134 P M 3 M 221 SEXI134 TA 1a .0000 .0000 .0000 1.000 SEXI134 TA 1b .5000 .5000 .5000 1.000 SEXI134 TA 3c .0000 .5000 .5000 1.000 SEXI135 TA 3d .5000 .0000 .0000 1.000 SEXI135 C*VO2 ** SEXI135 Vanadium Oxide VO2 SEXI135 10.00 .010 1 .500 SEXI135 5.7430 4.5170 5.3750 90.0000 122.6100 90.0000 SEXI135 P 21/C 14 SEXI135 V 1 .2420 .9750 .0250 SEXI135 O 2 .1000 .2100 .2000 SEXI135 O 3 .3900 .9000 .2900 SEXI135 C*PBF2 ** SEXI136 Lead Fluoride alpha SEXI136 10.00 .010 1 .500 SEXI136 6.4422 3.8994 7.6499 90.0000 90.0000 90.0000 SEXI136 P N M A 62 SEXI136 PB 4c .1030 .2500 .2440 SEXI136 F 4c1 .0850 .2500 .8580 SEXI136 F 4c2 -.1860 .2500 .4490 SEXI136 C*SIO2 ** SEXI136 Alpha-SiO2 SEXI136 10.00 .010 1 .500 SEXI137 4.9134 4.9134 5.4052 90.0000 90.0000 120.0000 SEXI137 P 32 2 1 154 SEXI137 SI 3a .4699 .0000 .6667 SEXI137 O 6c .4141 .2681 .7855 SEXI137 C*TIO2 ** SEXI137 TiO2 Anatase SEXI137 10.00 .010 1 .500 SEXI137 3.7850 3.7850 9.5140 90.0000 90.0000 90.0000 SEXI137 I 41/A M D 141 SEXI137 TI 4a .0000 .7500 .1250 SEXI138 O 8e .0000 .7500 .3314 SEXI138 C*GAIN ** SEXI138 GaIn (CuPt-type) SEXI138 10.00 .010 1 .500 SEXI138 5.6537 5.6537 11.3000 90.0000 90.0000 120.0000 SEXI138 R -3 M 166 SEXI138 GA 3a .0000 .0000 .0000 SEXI138 IN 3b .0 .0 .5 0 SEXI138 C*ZNS ** SEXI138 ZnS hexagonal SEXI139 10.00 .010 1 .500 SEXI139 3.8227 3.8227 6.2607 90. 90. 120. SEXI139 P 63 M C 186 SEXI139 S 2b .3333 .6667 .3784 SEXI139 ZN 2b .3333 .6667 .0000 SEXI139 C*GAINAS ** SEXI139 GaInAs (001) superlattice SEXI139 10.00 .010 1 .500 SEXI139 5.6500 5.6500 5.6500 90.0000 90.0000 90.0000 SEXI139 P -4 2 M 111 SEXI140 GA 1a .0000 .0000 .0000 SEXI140 GA 1d .5000 .5000 .0000 SEXI140 IN 2f .5000 .0000 .5000 SEXI140 AS 4n .2500 .2500 .2500 SEXI140 C*GAINAS2 ** SEXI140 GaInAs (chalcopyrite superstructure) SEXI140 10.00 .010 1 .500 SEXI140 5.6500 5.6500 11.3000 90.0000 90.0000 90.0000 SEXI140 I -4 2 D 122 SEXI140 GA 4a .0000 .0000 .0000 SEXI141 IN 4b .0000 .0000 .5000 SEXI141 AS 8d .2500 .2500 .1250 SEXI141 C*GAINASP ** SEXI141 GaInAsP (111) Superstructure ATM SEXI141 10.00 .010 1 .500 SEXI141 3.9976 3.9976 19.5840 90.0000 90.0000 120.0000 SEXI141 R 3 M 160 SEXI141 GA 3a .0000 .0000 .0000 SEXI141 IN 3a .0000 .0000 .5000 SEXI141 AS 3a .0000 .0000 .6250 SEXI142 P 3a .0000 .0000 .1250 SEXI142