TITL 98SRC091 in Pbcn CELL 1.54178 9.419 15.687 22.166 90.00 90.00 90.00 ZERR 4.00 0.002 0.003 0.005 0.00 0.00 0.00 LATT 1 SYMM .5-X, .5-Y, .5+Z SYMM -X, Y, .5-Z SYMM .5+X, .5-Y, -Z SFAC C H O P CL FE RE UNIT 136 112 4 8 12 4 4 L.S. 4 FMAP 2 PLAN 10 BOND DFIX 1.85 RE1 O1 DFIX 2.4 RE1 CL2 EADP CL2 O1 ACTA WGHT 0.114500 EXTI 0.000785 FVAR 0.32597 RE1 7 0.00000 0.94203 0.25000 10.50000 0.05398 0.01135 = 0.03309 0.00000 -0.01604 0.00000 FE1 6 0.00000 0.66446 0.25000 10.50000 0.06143 0.01373 = 0.04142 0.00000 -0.02047 0.00000 CL1 5 0.06687 1.05315 0.31650 11.00000 0.07026 0.02489 = 0.04236 -0.01532 0.00948 -0.01617 PART 1 CL2 5 0.22818 0.92213 0.22432 10.50000 0.02200 0.02808 = 0.02971 0.00338 0.00815 0.00047 PART 2 O1 3 0.17750 0.92546 0.22469 10.50000 0.02200 0.02808 = 0.02971 0.00338 0.00815 0.00047 PART 0 P1 4 0.04995 0.84298 0.33556 11.00000 0.02935 0.01905 = 0.02076 -0.00056 0.00125 -0.00080 C1 1 -0.14448 0.71336 0.30977 11.00000 0.04894 0.03529 = 0.04884 0.01053 -0.00390 -0.01567 AFIX 43 H1 2 -0.21579 0.75271 0.30161 11.00000 -1.20000 AFIX 0 C2 1 -0.16000 0.62345 0.30749 11.00000 0.10693 0.04444 = 0.05536 0.01973 -0.02016 -0.03345 AFIX 43 H2 2 -0.24132 0.59348 0.29671 11.00000 -1.20000 AFIX 0 C3 1 -0.02988 0.58874 0.32452 11.00000 0.13133 0.02127 = 0.05848 0.01545 -0.02233 -0.01630 AFIX 43 H3 2 -0.01107 0.53072 0.32769 11.00000 -1.20000 AFIX 0 C4 1 0.07060 0.65489 0.33642 11.00000 0.07296 0.02805 = 0.04234 0.00674 -0.03224 0.01043 AFIX 43 H4 2 0.16472 0.64837 0.34823 11.00000 -1.20000 AFIX 0 C5 1 -0.00397 0.73368 0.32636 11.00000 0.03214 0.02567 = 0.03091 0.00274 -0.00830 0.00370 C6 1 0.23585 0.84168 0.35599 11.00000 0.02843 0.02826 = 0.02489 0.00170 -0.00148 -0.00101 C7 1 0.33260 0.78836 0.32740 11.00000 0.03515 0.07969 = 0.05240 -0.02910 -0.01189 0.00027 AFIX 43 H7 2 0.30134 0.75170 0.29722 11.00000 -1.20000 AFIX 0 C8 1 0.47366 0.78901 0.34305 11.00000 0.03326 0.10685 = 0.05709 -0.02470 0.00157 -0.00230 AFIX 43 H8 2 0.53674 0.75195 0.32424 11.00000 -1.20000 AFIX 0 C9 1 0.52206 0.84505 0.38699 11.00000 0.03628 0.06252 = 0.06386 0.00371 -0.00959 -0.01096 AFIX 43 H9 2 0.61804 0.84727 0.39671 11.00000 -1.20000 AFIX 0 C10 1 0.42871 0.89605 0.41531 11.00000 0.05562 0.05463 = 0.06564 -0.01510 -0.03167 -0.00698 AFIX 43 H10 2 0.46093 0.93277 0.44527 11.00000 -1.20000 AFIX 0 C11 1 0.28614 0.89516 0.40094 11.00000 0.04676 0.04678 = 0.04510 -0.01071 -0.01259 0.01194 AFIX 43 H11 2 0.22353 0.93061 0.42150 11.00000 -1.20000 AFIX 0 C12 1 -0.04223 0.86980 0.40643 11.00000 0.04756 0.03184 = 0.02824 -0.00220 0.00586 -0.00781 C13 1 -0.03907 0.81102 0.45196 11.00000 0.13418 0.05995 = 0.06452 0.02569 0.04552 0.04050 AFIX 43 H13 2 0.00734 0.75937 0.44604 11.00000 -1.20000 AFIX 0 C14 1 -0.10344 0.82725 0.50621 11.00000 0.20280 0.08857 = 0.04808 0.03398 0.05984 0.04088 AFIX 43 H14 2 -0.09486 0.78809 0.53750 11.00000 -1.20000 AFIX 0 C15 1 -0.17998 0.90013 0.51496 11.00000 0.11797 0.06604 = 0.03483 -0.00727 0.02959 -0.01168 AFIX 43 H15 2 -0.22733 0.90958 0.55116 11.00000 -1.20000 AFIX 0 C16 1 -0.18567 0.95829 0.47001 11.00000 0.06464 0.05240 = 0.03715 -0.01886 0.00897 -0.00134 AFIX 43 H16 2 -0.23402 1.00934 0.47578 11.00000 -1.20000 AFIX 0 C17 1 -0.12059 0.94224 0.41616 11.00000 0.05282 0.03951 = 0.02276 -0.00677 0.00278 -0.00360 AFIX 43 H17 2 -0.12965 0.98168 0.38507 11.00000 -1.20000 HKLF 4 END