TITL 60t in C2/c CELL 0.71073 30.7968 19.5319 19.3125 90.000 91.861 90.000 ZERR 4.00 0.0020 0.0020 0.0015 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N FE ZN UNIT 700 336 40 4 8 L.S. 1 ACTA BOND FMAP 2 PLAN 10 WGHT 0.152500 FVAR 0.03975 0.64050 ZN1 5 0.632400 0.125585 0.246573 11.00000 0.02737 0.02160 = 0.02517 -0.00015 0.00059 -0.00192 N1 3 0.605057 0.077695 0.159688 11.00000 0.02750 0.02438 = 0.02406 -0.00125 0.00343 -0.00026 N2 3 0.683416 0.056170 0.244982 11.00000 0.03015 0.02192 = 0.02331 0.00166 0.00221 -0.00121 N3 3 0.670883 0.186561 0.310740 11.00000 0.02723 0.02664 = 0.02246 -0.00099 -0.00018 0.00038 N4 3 0.593004 0.209093 0.224458 11.00000 0.02424 0.02481 = 0.02645 -0.00411 -0.00133 0.00023 N5 3 0.595327 0.064508 0.316155 11.00000 0.02944 0.02864 = 0.02587 -0.00296 0.00169 -0.00024 C1 1 0.568134 0.097462 0.123276 11.00000 0.03037 0.03045 = 0.02359 -0.00235 0.00193 -0.00218 C2 1 0.553434 0.041620 0.078194 11.00000 0.02808 0.02811 = 0.03354 -0.00428 -0.00460 -0.00038 AFIX 43 H2 2 0.529183 0.041973 0.048218 11.00000 -1.20000 AFIX 0 C3 1 0.581423 -0.010325 0.088048 11.00000 0.03127 0.03024 = 0.03100 -0.00711 -0.00057 -0.00180 AFIX 43 H3 2 0.579913 -0.052895 0.066532 11.00000 -1.20000 AFIX 0 C4 1 0.614403 0.011841 0.138222 11.00000 0.03168 0.02097 = 0.02367 -0.00016 0.00434 -0.00244 C5 1 0.651159 -0.025354 0.159870 11.00000 0.03217 0.01915 = 0.02364 0.00246 0.00064 -0.00376 C6 1 0.683915 -0.003936 0.206963 11.00000 0.02945 0.01997 = 0.02766 0.00418 0.00255 -0.00091 C7 1 0.723988 -0.038969 0.221209 11.00000 0.03351 0.02260 = 0.03126 0.00265 0.00089 -0.00115 AFIX 43 H7 2 0.732398 -0.080297 0.201839 11.00000 -1.20000 AFIX 0 C8 1 0.747187 -0.001957 0.267162 11.00000 0.03187 0.02596 = 0.02862 0.00520 0.00012 -0.00372 AFIX 43 H8 2 0.774602 -0.012615 0.285715 11.00000 -1.20000 AFIX 0 C9 1 0.721619 0.057871 0.282647 11.00000 0.03148 0.02200 = 0.02424 0.00651 0.00091 -0.00411 C10 1 0.734172 0.109762 0.329570 11.00000 0.03027 0.02712 = 0.02486 0.00652 0.00323 -0.00363 C11 1 0.710523 0.170152 0.341180 11.00000 0.03364 0.02692 = 0.02028 0.00416 0.00384 -0.00424 C12 1 0.726645 0.226473 0.382673 11.00000 0.02959 0.03038 = 0.02879 0.00128 -0.00087 -0.00550 AFIX 43 H12 2 0.752519 0.227534 0.408855 11.00000 -1.20000 AFIX 0 C13 1 0.696530 0.278571 0.376326 11.00000 0.03390 0.02810 = 0.02823 -0.00266 0.00207 -0.00551 AFIX 43 H13 2 0.697925 0.321248 0.397636 11.00000 -1.20000 AFIX 0 C14 1 0.662058 0.253253 0.329464 11.00000 0.02834 0.02476 = 0.02039 0.00117 0.00280 -0.00675 C15 1 0.626822 0.292558 0.305665 11.00000 0.02916 0.02357 = 0.02497 -0.00053 0.00626 -0.00345 C16 1 0.595784 0.272257 0.255556 11.00000 0.02807 0.02272 = 0.02706 0.00124 0.00438 -0.00045 C17 1 0.562800 0.317299 0.225346 11.00000 0.02975 0.03455 = 0.04127 -0.00597 -0.00083 0.00383 AFIX 43 H17 2 0.557706 0.362582 0.237560 11.00000 -1.20000 AFIX 0 C18 1 0.540943 0.280840 0.176126 11.00000 0.03392 0.03174 = 0.03337 -0.00180 -0.00256 0.00101 AFIX 43 H18 2 0.517911 0.296440 0.148053 11.00000 -1.20000 AFIX 0 C19 1 0.559749 0.213528 0.175012 11.00000 0.02859 0.02723 = 0.02921 -0.00162 0.00669 -0.00159 C20 1 0.547604 0.161574 0.128364 11.00000 0.02705 0.02411 = 0.02791 0.00038 0.00413 -0.00102 C21 1 0.656944 -0.094469 0.127160 11.00000 0.02835 0.02564 = 0.03666 -0.00609 -0.00547 0.00258 C22 1 0.654994 -0.153539 0.165471 11.00000 0.04505 0.02610 = 0.04701 -0.00048 -0.01073 0.00048 AFIX 43 H22 2 0.650453 -0.150890 0.212769 11.00000 -1.20000 AFIX 0 C23 1 0.659724 -0.217393 0.134463 11.00000 0.04837 0.02055 = 0.07547 -0.00184 -0.02023 -0.00039 AFIX 43 H23 2 0.657902 -0.256781 0.161269 11.00000 -1.20000 AFIX 0 C24 1 0.666925 -0.222990 0.065968 11.00000 0.03156 0.03433 = 0.07323 -0.02522 -0.01414 0.00843 AFIX 43 H24 2 0.669686 -0.265822 0.045544 11.00000 -1.20000 AFIX 0 C25 1 0.670118 -0.164068 0.026790 11.00000 0.02834 0.05549 = 0.05714 -0.02839 0.00233 0.00287 AFIX 43 H25 2 0.675468 -0.167386 -0.020208 11.00000 -1.20000 AFIX 0 C26 1 0.665421 -0.099853 0.056856 11.00000 0.03286 0.03112 = 0.04220 -0.01023 0.00007 -0.00098 AFIX 43 H26 2 0.667933 -0.060555 0.030092 11.00000 -1.20000 AFIX 0 C27 1 0.777093 0.101283 0.367396 11.00000 0.03104 0.01597 = 0.03533 -0.00079 -0.00288 -0.00291 C28 1 0.815411 0.102306 0.332348 11.00000 0.04221 0.02813 = 0.03380 0.00170 0.00073 -0.00515 AFIX 43 H28 2 0.814514 0.110658 0.284914 11.00000 -1.20000 AFIX 0 C29 1 0.855480 0.091126 0.366259 11.00000 0.03531 0.04008 = 0.05489 -0.00126 -0.00206 -0.00271 AFIX 43 H29 2 0.880853 0.090721 0.341431 11.00000 -1.20000 AFIX 0 C30 1 0.857121 0.080717 0.436680 11.00000 0.03534 0.03928 = 0.05048 -0.00370 -0.01572 0.00318 AFIX 43 H30 2 0.883728 0.073756 0.459762 11.00000 -1.20000 AFIX 0 C31 1 0.819210 0.080583 0.473292 11.00000 0.04569 0.02679 = 0.04071 -0.00505 -0.01014 0.00204 AFIX 43 H31 2 0.820326 0.073172 0.520885 11.00000 -1.20000 AFIX 0 C32 1 0.779518 0.091523 0.438906 11.00000 0.03941 0.02105 = 0.03482 0.00352 -0.00064 -0.00284 AFIX 43 H32 2 0.754222 0.092348 0.463918 11.00000 -1.20000 AFIX 0 C33 1 0.623549 0.364640 0.330212 11.00000 0.02795 0.03077 = 0.02700 -0.00664 -0.00258 0.00143 C34 1 0.652303 0.414690 0.307066 11.00000 0.04614 0.03373 = 0.05183 -0.00854 0.01348 -0.00509 AFIX 43 H34 2 0.674590 0.402198 0.278262 11.00000 -1.20000 AFIX 0 C35 1 0.647931 0.482437 0.326549 11.00000 0.06336 0.03306 = 0.05856 -0.01026 0.00053 -0.00903 AFIX 43 H35 2 0.667196 0.515170 0.310806 11.00000 -1.20000 AFIX 0 C36 1 0.614864 0.501529 0.369502 11.00000 0.05174 0.02594 = 0.05643 -0.01399 -0.00327 0.00267 AFIX 43 H36 2 0.611461 0.547246 0.381642 11.00000 -1.20000 AFIX 0 C37 1 0.587164 0.452974 0.394095 11.00000 0.05405 0.04319 = 0.04897 -0.01991 0.00365 0.00852 AFIX 43 H37 2 0.565410 0.465513 0.423886 11.00000 -1.20000 AFIX 0 C38 1 0.591662 0.384937 0.374406 11.00000 0.04111 0.03076 = 0.04143 -0.00506 0.00625 -0.00156 AFIX 43 H38 2 0.572742 0.352351 0.391414 11.00000 -1.20000 AFIX 0 C39 1 0.511274 0.176475 0.078033 11.00000 0.02789 0.02006 = 0.03958 -0.00792 -0.00548 -0.00167 C40 1 0.468667 0.187111 0.098603 11.00000 0.03628 0.02705 = 0.03604 -0.00882 0.00528 -0.00048 AFIX 43 H40 2 0.462517 0.185070 0.145386 11.00000 -1.20000 AFIX 0 C41 1 0.435572 0.200601 0.050513 11.00000 0.02881 0.03790 = 0.05330 -0.01086 -0.00211 0.00156 AFIX 43 H41 2 0.407415 0.207447 0.065087 11.00000 -1.20000 AFIX 0 C42 1 0.444250 0.203968 -0.019575 11.00000 0.03211 0.05117 = 0.05001 -0.01088 -0.01004 0.00726 AFIX 43 H42 2 0.421897 0.212216 -0.052039 11.00000 -1.20000 AFIX 0 C43 1 0.486364 0.194967 -0.040743 11.00000 0.03792 0.05832 = 0.03554 -0.00745 -0.00383 0.00679 AFIX 43 H43 2 0.492425 0.198301 -0.087485 11.00000 -1.20000 AFIX 0 C44 1 0.519376 0.181087 0.007095 11.00000 0.02697 0.04046 = 0.03508 -0.00502 -0.00035 0.00334 AFIX 43 H44 2 0.547483 0.174671 -0.007882 11.00000 -1.20000 AFIX 0 C45 1 0.555770 0.045144 0.297857 11.00000 0.03013 0.04127 = 0.02682 0.00031 -0.00199 -0.00100 AFIX 43 H45 2 0.542410 0.064907 0.258877 11.00000 -1.20000 AFIX 0 C46 1 0.533153 -0.003599 0.334371 11.00000 0.03857 0.05088 = 0.03196 0.00025 -0.00287 -0.01373 AFIX 43 H46 2 0.505190 -0.016519 0.320197 11.00000 -1.20000 AFIX 0 C47 1 0.553007 -0.032259 0.391838 11.00000 0.04654 0.03550 = 0.04889 0.01624 0.01419 -0.00364 AFIX 43 H47 2 0.538793 -0.065382 0.417246 11.00000 -1.20000 AFIX 0 C48 1 0.593342 -0.011872 0.411056 11.00000 0.03868 0.05645 = 0.04406 0.02626 0.00500 0.01149 AFIX 43 H48 2 0.607283 -0.030271 0.450236 11.00000 -1.20000 AFIX 0 C49 1 0.613907 0.037244 0.371338 11.00000 0.03256 0.04948 = 0.03115 0.00873 -0.00310 -0.00001 AFIX 43 H49 2 0.641848 0.051113 0.384575 11.00000 -1.20000 AFIX 0 PART 1 FE1 4 0.500000 0.266806 -0.250000 10.50000 0.12002 0.16706 = 0.12414 0.00000 0.00603 0.00000 C51 1 0.553555 0.221334 -0.207568 11.00000 0.12452 AFIX 13 H51 2 0.549919 0.182080 -0.176687 11.00000 -1.20000 AFIX 0 C52 1 0.553082 0.288806 -0.178857 11.00000 0.15293 AFIX 13 H52 2 0.551229 0.301027 -0.129826 11.00000 -1.20000 AFIX 0 C53 1 0.552421 0.335945 -0.238151 11.00000 0.13568 AFIX 13 H53 2 0.552793 0.386100 -0.239419 11.00000 -1.20000 AFIX 0 C54 1 0.556791 0.283392 -0.297012 11.00000 0.12952 AFIX 13 H54 2 0.558818 0.295864 -0.345952 11.00000 -1.20000 AFIX 0 C55 1 0.554071 0.211176 -0.271670 11.00000 0.13256 AFIX 13 H55 2 0.556569 0.168119 -0.297287 11.00000 -1.20000 AFIX 66 PART 0 C71 1 0.507574 0.456733 -0.005288 10.50000 0.09207 C72 1 0.521573 0.502226 0.046087 10.50000 0.08139 AFIX 3 H72A 2 0.541645 0.487305 0.082051 10.50000 -1.20000 AFIX 65 C73 1 0.506518 0.569320 0.045375 10.50000 0.09756 AFIX 3 H73A 2 0.516193 0.600737 0.080852 10.50000 -1.20000 AFIX 65 C74 1 0.477463 0.590921 -0.006711 10.50000 0.09333 AFIX 3 H74A 2 0.467066 0.637257 -0.007200 10.50000 -1.20000 AFIX 65 C75 1 0.463463 0.545428 -0.058087 10.50000 0.09734 AFIX 3 H75A 2 0.443391 0.560344 -0.094054 10.50000 -1.20000 AFIX 65 C76 1 0.478518 0.478334 -0.057376 10.50000 0.12997 AFIX 3 H76A 2 0.468844 0.446911 -0.092855 10.50000 -1.20000 AFIX 0 C77 1 0.521325 0.383214 -0.004799 10.50000 0.04220 AFIX 33 H77A 2 0.539310 0.352091 0.021795 10.50000 -1.50000 H77B 2 0.530866 0.384647 -0.051608 10.50000 -1.50000 H77C 2 0.491693 0.367978 -0.004577 10.50000 -1.50000 AFIX 0 C202 1 0.777472 0.254077 0.179075 11.00000 0.06602 0.04267 = 0.01604 -0.00173 -0.00667 0.01178 C203 1 0.819137 0.242261 0.150264 11.00000 0.04900 0.05985 = 0.03738 0.01128 -0.01607 -0.02024 C204 1 0.833731 0.305314 0.115896 11.00000 0.05247 0.09311 = 0.03925 -0.00546 -0.01085 -0.02524 C205 1 0.802550 0.359812 0.120947 11.00000 0.06800 0.04027 = 0.06411 -0.02601 -0.03149 0.00083 C207 1 0.694054 0.292159 0.151402 11.00000 0.08987 0.04895 = 0.03901 -0.00976 0.04032 0.00183 C208 1 0.702122 0.220642 0.160609 11.00000 0.05441 0.05473 = 0.02611 0.00866 0.01292 -0.00257 C209 1 0.746936 0.200555 0.175299 11.00000 0.05036 0.06333 = 0.02171 0.01667 0.00524 -0.00024 C210 1 0.757497 0.138543 0.142982 11.00000 0.09152 0.03504 = 0.02667 0.01666 -0.00213 -0.00352 C211 1 0.796964 0.129001 0.114252 11.00000 0.09869 0.04352 = 0.04887 0.00771 -0.01532 0.02521 C212 1 0.827207 0.179736 0.118597 11.00000 0.05926 0.08738 = 0.03253 0.00676 -0.01160 0.03724 C215 1 0.856363 0.295553 0.057323 11.00000 0.03792 0.07990 = 0.05608 -0.01227 -0.00771 -0.01404 C216 1 0.848027 0.342917 0.000363 11.00000 0.06294 0.11630 = 0.04043 0.00981 -0.00052 -0.06435 C217 1 0.816217 0.396356 0.002282 11.00000 0.06236 0.03767 = 0.12998 0.02330 -0.02651 -0.03347 C218 1 0.794718 0.402939 0.066267 11.00000 0.06986 0.03633 = 0.15794 -0.04388 -0.00362 -0.01507 C219 1 0.751694 0.423072 0.050901 11.00000 0.10075 0.01638 = 0.14749 -0.03756 -0.05408 0.01142 C220 1 0.718615 0.395366 0.094327 11.00000 0.10641 0.03602 = 0.04147 -0.01776 -0.00280 0.02526 C221 1 0.837991 0.187624 -0.095902 11.00000 0.08216 0.06164 = 0.08133 0.02468 0.05911 0.04021 C222 1 0.858315 0.234296 -0.054537 11.00000 0.04617 0.10725 = 0.07632 0.01781 0.02501 0.02040 C223 1 0.849762 0.302925 -0.066046 11.00000 0.03841 0.10438 = 0.05559 0.01067 0.01500 -0.02747 C224 1 0.820413 0.325665 -0.117425 11.00000 0.05288 0.04925 = 0.03446 0.01041 0.01681 -0.01499 C225 1 0.741892 0.428924 -0.023081 11.00000 0.07861 0.01454 = 0.08963 0.01314 0.02441 0.00376 C226 1 0.797711 0.092396 0.047794 11.00000 0.07836 0.03552 = 0.05530 0.01279 0.00495 0.02230 C227 1 0.828261 0.118710 0.005888 11.00000 0.05569 0.03958 = 0.08967 0.00802 0.00314 0.02290 C228 1 0.820605 0.124431 -0.063825 11.00000 0.09766 0.05818 = 0.06001 -0.00018 0.03012 0.04967 PART 1 C201 1 0.768491 0.325633 0.165716 21.00000 0.03844 C206 1 0.724708 0.344512 0.149058 21.00000 0.03651 C213 1 0.849287 0.172848 0.052979 21.00000 0.04363 C214 1 0.864209 0.231978 0.023311 21.00000 0.04332 C229 1 0.787254 0.381357 -0.107574 21.00000 0.04261 C230 1 0.785759 0.415097 -0.046348 21.00000 0.04945 PART 2 C01A 1 0.758537 0.366676 0.139274 -21.00000 0.05050 C06A 1 0.745962 0.315475 0.169926 -21.00000 0.03927 C13A 1 0.856605 0.180422 0.001776 -21.00000 0.04786 C14A 1 0.858268 0.215313 0.058601 -21.00000 0.05417 C29A 1 0.763699 0.401618 -0.096091 -21.00000 0.03353 C30A 1 0.805931 0.382669 -0.082707 -21.00000 0.03365 PART 0 HKLF 4 END