idum = -973559442 Started Mon Nov 06 20:10:42 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: 1,3-diphenoxybenzene ---------- DATA READ FROM THE LE BAIL FIT: vii.hkl 40 reflections. ------------------------------ h k l mult. sigma 2theta Iobs. Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) ------------------------------------------------------------------------------------------------------- 0 1 0 2 2.189 0.004 0.0 104.3819 0.0000 0.0000 0.0000 0.0000 1 0 0 2 3.068 0.004 0.0 104.3819 0.0000 0.0000 0.0000 0.0000 1 1 0 4 3.769 0.004 4.2 104.3819 0.0000 0.0000 0.0000 0.0000 0 2 0 2 4.379 0.004 23.6 93.9437 0.0000 0.0000 0.0000 0.0000 1 2 0 4 5.348 0.004 9.4 93.9437 0.0000 0.0000 0.0000 0.0000 2 0 0 2 6.138 0.004 11.5 93.9437 0.0000 0.0000 0.0000 0.0000 2 1 0 4 6.517 0.004 9.6 93.9437 0.0000 0.0000 0.0000 0.0000 0 3 0 2 6.570 0.004 0.4 93.9437 0.0000 0.0000 0.0000 0.0000 0 0 1 2 7.015 0.004 1.8 93.9437 0.0000 0.0000 0.0000 0.0000 1 3 0 4 7.253 0.004 10.7 93.9437 0.0000 0.0000 0.0000 0.0000 0 1 1 4 7.350 0.004 4.3 93.9437 0.0000 0.0000 0.0000 0.0000 2 2 0 4 7.542 0.004 3.3 93.9437 0.0000 0.0000 0.0000 0.0000 1 0 1 4 7.658 0.004 40.3 93.9437 0.0000 0.0000 0.0000 0.0000 1 1 1 8 7.966 0.004 38.8 93.9437 0.0000 0.0000 0.0000 0.0000 0 2 1 4 8.273 0.004 193.7 93.9437 0.0000 0.0000 0.0000 0.0000 0 4 0 2 8.764 0.004 60.9 93.9437 0.0000 0.0000 0.0000 0.0000 1 2 1 8 8.825 0.005 20.9 85.4034 0.0000 0.0000 0.0000 0.0000 2 3 0 4 8.996 0.005 72.2 85.4034 0.0000 0.0000 0.0000 0.0000 3 0 0 2 9.212 0.005 4.4 85.4034 0.0000 0.0000 0.0000 0.0000 1 4 0 4 9.288 0.005 62.5 85.4034 0.0000 0.0000 0.0000 0.0000 2 0 1 4 9.326 0.005 67.5 85.4034 0.0000 0.0000 0.0000 0.0000 3 1 0 4 9.470 0.005 55.0 85.4034 0.0000 0.0000 0.0000 0.0000 2 1 1 8 9.581 0.005 3.3 85.4034 0.0000 0.0000 0.0000 0.0000 0 3 1 4 9.617 0.005 93.9 85.4034 0.0000 0.0000 0.0000 0.0000 1 3 1 8 10.097 0.005 23.4 85.4034 0.0000 0.0000 0.0000 0.0000 3 2 0 4 10.204 0.005 29.3 85.4034 0.0000 0.0000 0.0000 0.0000 2 2 1 8 10.307 0.005 27.9 85.4034 0.0000 0.0000 0.0000 0.0000 2 4 0 4 10.707 0.005 8.2 85.4034 0.0000 0.0000 0.0000 0.0000 0 5 0 2 10.961 0.005 0.6 85.4034 0.0000 0.0000 0.0000 0.0000 0 4 1 4 11.235 0.005 3.2 85.4034 0.0000 0.0000 0.0000 0.0000 3 3 0 4 11.324 0.005 2.8 85.4034 0.0000 0.0000 0.0000 0.0000 1 5 0 4 11.385 0.005 74.7 85.4034 0.0000 0.0000 0.0000 0.0000 2 3 1 8 11.417 0.005 5.1 85.4034 0.0000 0.0000 0.0000 0.0000 3 0 1 4 11.589 0.005 29.4 85.4034 0.0000 0.0000 0.0000 0.0000 1 4 1 8 11.649 0.005 50.2 85.4034 0.0000 0.0000 0.0000 0.0000 3 1 1 8 11.795 0.005 24.8 85.4034 0.0000 0.0000 0.0000 0.0000 4 0 0 2 12.294 0.005 7.6 85.4034 0.0000 0.0000 0.0000 0.0000 3 2 1 8 12.394 0.005 6.5 85.4034 0.0000 0.0000 0.0000 0.0000 4 1 0 4 12.488 0.005 0.2 85.4034 0.0000 0.0000 0.0000 0.0000 2 5 0 4 12.572 0.005 2.8 85.4034 0.0000 0.0000 0.0000 0.0000 Sumiobs= 1088.9, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 0.700000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 13.0753 18.3233 5.7029 90.000 90.000 90.000 Cell volume = 1366.3 Calculated cellconv[3][3] matrix 0.076480 0.000000 0.000000 0.000000 0.054575 0.000000 0.000000 0.000000 0.175349 SPACE GROUP SYMMETRY: -------------------- Space group symbol = P 21 21 21, (string only used in writing output files) SIGNS AND TRANSLATIONS OF THE SPACE GROUP SYMMETRY OPERATIONS: -------------------------------------------------------------- 4 symmetry operations, centrosym=0, non centrosymmetric space group. 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 1.00 0.50 0.00 0.50 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.50 0.50 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.50 0.50 0.00 Input molecule number 1 has 20 atoms. Reading atomic number, atomic symbol, cartesian coordinates and occupancy factor for the molecule number 1 with 20 atoms. atnumber attype atsymbol X Y Z frac --------------------------------------------------------- assigning attype 0 to atomic number 6 1 6 0 C -1.3769 -0.0351 0.0000 1.0000 2 6 0 C 0.0203 -0.0351 0.0000 1.0000 3 6 0 C 0.7189 1.1749 0.0000 1.0000 4 6 0 C 0.0203 2.3849 0.0000 1.0000 5 6 0 C -1.3769 2.3849 0.0000 1.0000 6 6 0 C -2.0755 1.1748 0.0000 1.0000 assigning attype 1 to atomic number 8 7 8 1 O -2.0737 -1.2419 0.0000 1.0000 8 6 0 C -2.3891 -1.7882 1.2426 1.0000 9 6 0 C -3.0866 -2.9965 1.3178 1.0000 10 6 0 C -3.4029 -3.5442 2.5636 1.0000 11 6 0 C -3.0215 -2.8837 3.7342 1.0000 12 6 0 C -2.3240 -1.6755 3.6590 1.0000 13 6 0 C -2.0077 -1.1277 2.4132 1.0000 14 8 1 O 2.1124 1.1749 0.0000 1.0000 15 6 0 C 2.7432 1.1749 -1.2426 1.0000 16 6 0 C 4.1384 1.1749 -1.3178 1.0000 17 6 0 C 4.7708 1.1749 -2.5636 1.0000 18 6 0 C 4.0081 1.1749 -3.7342 1.0000 19 6 0 C 2.6130 1.1749 -3.6590 1.0000 20 6 0 C 1.9805 1.1749 -2.4132 1.0000 There are 10 adjustable parameters. STRUCTURE definition: molecule number, internal degrees of freedom, Eulerian angles, molecular positions. getmol 1 rot_axis 7 8 4 9 10 11 12 13 rot_axis 1 7 5 8 9 10 11 12 13 rot_axis 14 15 6 16 17 18 19 20 rot_axis 3 14 7 15 16 17 18 19 20 rot_body_var z 1 rot_body_var x 2 rot_body_var z 3 putmol 0 0 0 8 9 10 endstructure The asymmetric unit has 20 atoms, defined by 9 lines in putcmd. Set algorithm number=2, jumppar=1 ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=125.468 Parameters: 204.6705 172.4027 323.8099 332.7970 95.2763 242.5745 227.0614 0.2845 0.0168 0.4379 S=125.468 SIMULATED ANNEALING: ------------------- Algorithm 2, jumppar 1 Initial T=50.00, T factor=0.80, number of cycles=5000, final T=0.001 ------------------------------------------------------------------------------- Temperature=50.0000 3949 accepted, average S = 55.625, standard dev= 27.6858, best S= 10.285, 8 seconds Best Parameters: 250.9521 160.8421 80.1043 253.9121 158.3686 269.9767 35.2763 0.9880 0.5099 0.1724 S=10.285 Temperature=40.0000 3717 accepted, average S = 51.770, standard dev= 24.9602, best S= 8.518, 7 seconds Best Parameters: 95.1586 227.0557 6.3792 328.8150 58.3220 210.7022 276.4287 0.2411 0.7493 0.5662 S=8.518 Temperature=32.0000 3524 accepted, average S = 50.037, standard dev= 21.8485, best S= 8.518, 7 seconds Best Parameters: 95.1586 227.0557 6.3792 328.8150 58.3220 210.7022 276.4287 0.2411 0.7493 0.5662 S=8.518 Temperature=25.6000 3336 accepted, average S = 46.930, standard dev= 20.7781, best S= 6.998, 8 seconds Best Parameters: 64.0373 211.8055 327.3146 9.5364 111.0801 225.9188 281.0645 0.4727 0.1189 0.2931 S=6.998 Temperature=20.4800 3091 accepted, average S = 43.293, standard dev= 17.5194, best S= 6.998, 7 seconds Best Parameters: 64.0373 211.8055 327.3146 9.5364 111.0801 225.9188 281.0645 0.4727 0.1189 0.2931 S=6.998 Temperature=16.3840 2901 accepted, average S = 40.073, standard dev= 16.0532, best S= 6.985, 7 seconds Best Parameters: 64.1357 211.4179 327.5653 9.4191 111.6254 225.7291 280.5783 0.4703 0.1166 0.2925 S=6.985 Temperature=13.1072 2646 accepted, average S = 37.974, standard dev= 13.6102, best S= 6.985, 7 seconds Best Parameters: 64.1357 211.4179 327.5653 9.4191 111.6254 225.7291 280.5783 0.4703 0.1166 0.2925 S=6.985 Temperature=10.4858 2358 accepted, average S = 33.887, standard dev= 11.9481, best S= 6.985, 7 seconds Best Parameters: 64.1357 211.4179 327.5653 9.4191 111.6254 225.7291 280.5783 0.4703 0.1166 0.2925 S=6.985 Temperature=8.3886 2210 accepted, average S = 32.126, standard dev= 11.4088, best S= 6.985, 8 seconds Best Parameters: 64.1357 211.4179 327.5653 9.4191 111.6254 225.7291 280.5783 0.4703 0.1166 0.2925 S=6.985 Temperature=6.7109 1925 accepted, average S = 27.767, standard dev= 10.1405, best S= 6.828, 7 seconds Best Parameters: 33.2591 57.8350 215.1358 248.6788 176.4463 339.8077 136.0194 0.2546 0.8539 0.3960 S=6.828 Temperature=5.3687 1686 accepted, average S = 25.606, standard dev= 8.9708, best S= 6.828, 7 seconds Best Parameters: 33.2591 57.8350 215.1358 248.6788 176.4463 339.8077 136.0194 0.2546 0.8539 0.3960 S=6.828 Temperature=4.2950 1431 accepted, average S = 20.702, standard dev= 7.3558, best S= 6.642, 7 seconds Best Parameters: 40.0160 61.5339 212.7834 253.4043 176.5788 137.4397 133.3875 0.2343 0.8559 0.3609 S=6.642 Temperature=3.4360 1227 accepted, average S = 16.930, standard dev= 5.7789, best S= 5.410, 7 seconds Best Parameters: 40.0160 61.5339 212.7834 253.4043 195.7823 137.4397 133.3875 0.2343 0.8559 0.3609 S=5.410 Temperature=2.7488 1157 accepted, average S = 16.097, standard dev= 5.0271, best S= 3.202, 8 seconds Best Parameters: 35.5763 42.9590 203.4447 124.4967 257.4657 106.2410 121.6623 0.1500 0.3459 0.7627 S=3.202 Temperature=2.1990 1074 accepted, average S = 15.170, standard dev= 4.9849, best S= 3.202, 7 seconds Best Parameters: 35.5763 42.9590 203.4447 124.4967 257.4657 106.2410 121.6623 0.1500 0.3459 0.7627 S=3.202 Temperature=1.7592 945 accepted, average S = 11.392, standard dev= 5.2148, best S= 1.662, 7 seconds Best Parameters: 45.6371 55.0417 194.4808 115.2405 246.6482 308.9843 105.8381 0.1309 0.8486 0.7938 S=1.662 Temperature=1.4074 869 accepted, average S = 8.040, standard dev= 3.0345, best S= 1.640, 7 seconds Best Parameters: 45.6371 55.0417 194.4808 115.2405 246.6482 265.3938 105.8381 0.1309 0.8486 0.3264 S=1.640 Temperature=1.1259 750 accepted, average S = 5.852, standard dev= 2.2567, best S= 1.455, 7 seconds Best Parameters: 56.9875 49.1394 174.5223 291.2599 259.5426 306.8026 63.6710 0.1260 0.8404 0.3181 S=1.455 Temperature=0.9007 723 accepted, average S = 6.285, standard dev= 2.0713, best S= 1.374, 8 seconds Best Parameters: 56.9875 49.1394 174.5223 291.2599 265.5147 127.1377 63.6710 0.1260 0.8404 0.3181 S=1.374 Temperature=0.7206 612 accepted, average S = 4.385, standard dev= 1.5934, best S= 1.226, 7 seconds Best Parameters: 57.0439 49.1905 174.3703 276.5233 265.4842 127.0876 63.8595 0.1263 0.8415 0.3189 S=1.226 Temperature=0.5765 614 accepted, average S = 4.030, standard dev= 1.2809, best S= 1.226, 7 seconds Best Parameters: 57.0439 49.1905 174.3703 276.5233 265.4842 127.0876 63.8595 0.1263 0.8415 0.3189 S=1.226 Temperature=0.4612 515 accepted, average S = 2.773, standard dev= 0.9219, best S= 1.016, 7 seconds Best Parameters: 57.4582 48.8895 175.4404 98.2715 262.6708 128.5435 70.3770 0.1272 0.8452 0.3169 S=1.016 Temperature=0.3689 477 accepted, average S = 2.084, standard dev= 0.7484, best S= 0.757, 7 seconds Best Parameters: 60.5092 55.6487 171.0762 276.5032 266.4612 142.3483 61.6952 0.1355 0.3427 0.2606 S=0.757 Temperature=0.2951 424 accepted, average S = 1.439, standard dev= 0.3989, best S= 0.485, 8 seconds Best Parameters: 56.3066 59.0850 173.2086 108.6691 263.7586 137.4370 59.3977 0.1441 0.3435 0.2980 S=0.485 Temperature=0.2361 389 accepted, average S = 1.434, standard dev= 0.5265, best S= 0.485, 7 seconds Best Parameters: 56.3066 59.0850 173.2086 108.6691 263.7586 137.4370 59.3977 0.1441 0.3435 0.2980 S=0.485 Temperature=0.1889 321 accepted, average S = 1.010, standard dev= 0.3013, best S= 0.370, 7 seconds Best Parameters: 55.2622 59.0227 176.0128 288.8833 256.0169 130.6999 65.5268 0.6467 0.3414 0.8068 S=0.370 Temperature=0.1511 309 accepted, average S = 0.823, standard dev= 0.2726, best S= 0.370, 7 seconds Best Parameters: 55.2622 59.0227 176.0128 288.8833 256.0169 130.6999 65.5268 0.6467 0.3414 0.8068 S=0.370 Temperature=0.1209 296 accepted, average S = 0.650, standard dev= 0.2485, best S= 0.276, 7 seconds Best Parameters: 54.6374 61.4850 177.4744 294.2617 255.3098 312.0269 67.2647 0.6405 0.3419 0.8026 S=0.276 Temperature=0.0967 274 accepted, average S = 0.699, standard dev= 0.2383, best S= 0.264, 8 seconds Best Parameters: 54.3901 60.2972 177.8065 291.3443 254.4249 128.2031 67.8156 0.6415 0.3411 0.3089 S=0.264 Temperature=0.0774 246 accepted, average S = 0.558, standard dev= 0.1888, best S= 0.264, 7 seconds Best Parameters: 54.3901 60.2972 177.8065 291.3443 254.4249 128.2031 67.8156 0.6415 0.3411 0.3089 S=0.264 Temperature=0.0619 201 accepted, average S = 0.472, standard dev= 0.1056, best S= 0.257, 7 seconds Best Parameters: 54.4540 60.2233 177.5858 291.4882 254.4826 128.2807 67.9337 0.6407 0.3407 0.3086 S=0.257 Temperature=0.0495 185 accepted, average S = 0.367, standard dev= 0.0830, best S= 0.230, 7 seconds Best Parameters: 54.3823 61.1971 179.2570 108.8998 254.2984 127.5741 71.1006 0.6376 0.3411 0.8019 S=0.230 Temperature=0.0396 178 accepted, average S = 0.363, standard dev= 0.0832, best S= 0.230, 7 seconds Best Parameters: 54.3823 61.1971 179.2570 108.8998 254.2984 127.5741 71.1006 0.6376 0.3411 0.8019 S=0.230 Temperature=0.0317 189 accepted, average S = 0.357, standard dev= 0.0746, best S= 0.230, 8 seconds Best Parameters: 54.3823 61.1971 179.2570 108.8998 254.2984 127.5741 71.1006 0.6376 0.3411 0.8019 S=0.230 Temperature=0.0254 152 accepted, average S = 0.276, standard dev= 0.0413, best S= 0.216, 7 seconds Best Parameters: 54.1796 60.9421 178.9261 109.8542 254.2793 308.3300 70.6599 0.1402 0.3410 0.8055 S=0.216 Temperature=0.0203 134 accepted, average S = 0.254, standard dev= 0.0207, best S= 0.214, 7 seconds Best Parameters: 54.3573 60.0458 178.7384 108.9719 254.7826 309.7783 69.9966 0.6373 0.3408 0.3056 S=0.214 Temperature=0.0162 149 accepted, average S = 0.253, standard dev= 0.0183, best S= 0.214, 7 seconds Best Parameters: 54.3573 60.0458 178.7384 108.9719 254.7826 309.7783 69.9966 0.6373 0.3408 0.3056 S=0.214 Temperature=0.0130 132 accepted, average S = 0.251, standard dev= 0.0188, best S= 0.214, 8 seconds Best Parameters: 54.3573 60.0458 178.7384 108.9719 254.7826 309.7783 69.9966 0.6373 0.3408 0.3056 S=0.214 Temperature=0.0104 111 accepted, average S = 0.246, standard dev= 0.0107, best S= 0.214, 7 seconds Best Parameters: 54.3573 60.0458 178.7384 108.9719 254.7826 309.7783 69.9966 0.6373 0.3408 0.3056 S=0.214 Temperature=0.0083 104 accepted, average S = 0.247, standard dev= 0.0206, best S= 0.214, 7 seconds Best Parameters: 54.3573 60.0458 178.7384 108.9719 254.7826 309.7783 69.9966 0.6373 0.3408 0.3056 S=0.214 Temperature=0.0066 103 accepted, average S = 0.246, standard dev= 0.0127, best S= 0.214, 7 seconds Best Parameters: 54.3573 60.0458 178.7384 108.9719 254.7826 309.7783 69.9966 0.6373 0.3408 0.3056 S=0.214 Temperature=0.0053 84 accepted, average S = 0.225, standard dev= 0.0104, best S= 0.213, 7 seconds Best Parameters: 54.2040 60.6971 178.8828 289.2708 254.6189 309.7975 70.0763 0.6371 0.3405 0.3066 S=0.213 Temperature=0.0043 97 accepted, average S = 0.227, standard dev= 0.0065, best S= 0.213, 8 seconds Best Parameters: 54.2040 60.6971 178.8828 289.2708 254.6189 309.7975 70.0763 0.6371 0.3405 0.3066 S=0.213 Temperature=0.0034 78 accepted, average S = 0.217, standard dev= 0.0036, best S= 0.213, 7 seconds Best Parameters: 54.2011 60.6943 178.8848 289.2700 254.6175 309.7967 70.0754 0.6371 0.3405 0.3066 S=0.213 Temperature=0.0027 60 accepted, average S = 0.217, standard dev= 0.0046, best S= 0.212, 7 seconds Best Parameters: 54.1222 60.6988 178.9962 110.9873 254.0931 308.8461 70.3282 0.1391 0.3404 0.3063 S=0.212 Temperature=0.0022 54 accepted, average S = 0.217, standard dev= 0.0040, best S= 0.211, 7 seconds Best Parameters: 54.1690 60.6685 178.9842 109.7568 254.0647 309.3200 70.4498 0.6374 0.3412 0.3064 S=0.211 Temperature=0.0017 48 accepted, average S = 0.211, standard dev= 0.0018, best S= 0.208, 7 seconds Best Parameters: 53.9555 60.9439 179.2247 109.5891 253.6701 309.0989 70.3052 0.6383 0.3406 0.3071 S=0.208 Temperature=0.0014 29 accepted, average S = 0.209, standard dev= 0.0020, best S= 0.206, 8 seconds Best Parameters: 53.9645 60.9480 179.1417 290.4530 253.8053 309.1866 70.3927 0.6390 0.3405 0.3064 S=0.206 Temperature=0.0011 30 accepted, average S = 0.210, standard dev= 0.0023, best S= 0.206, 7 seconds Best Parameters: 53.9645 60.9480 179.1417 290.4530 253.8053 309.1866 70.3927 0.6390 0.3405 0.3064 S=0.206 ------------------------------------------------------------------------------- This run Best Parameters: 53.9645 60.9480 179.1417 290.4530 253.8053 309.1866 70.3927 0.6390 0.3405 0.3064 S=0.206 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 53.9645 60.9480 179.1417 290.4530 253.8053 309.1866 70.3927 0.6390 0.3405 0.3064 S=0.206 h k l 2theta Iobs. Icalc. Icalc-Iobs Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) --------------------------------------------------------------------------------------------------- 0 1 0 2.189 | 0.0 0.0 0.0 | 104.382 0.000 0.000 0.000 0.000 1 0 0 3.068 | 0.0 0.0 0.0 | 104.382 0.000 0.000 0.000 0.000 1 1 0 3.769 | 4.2 7.6 3.4 | 104.382 0.000 0.000 0.000 0.000 0 2 0 4.379 | 23.6 28.3 4.7 | 93.944 0.000 0.000 0.000 0.000 1 2 0 5.348 | 9.4 21.8 12.4 | 93.944 0.000 0.000 0.000 0.000 2 0 0 6.138 | 11.5 9.2 -2.3 | 93.944 0.000 0.000 0.000 0.000 2 1 0 6.517 | 9.6 11.3 1.7 | 93.944 0.000 0.000 0.000 0.000 0 3 0 6.570 | 0.4 0.0 -0.4 | 93.944 0.000 0.000 0.000 0.000 0 0 1 7.015 | 1.8 0.0 -1.8 | 93.944 0.000 0.000 0.000 0.000 1 3 0 7.253 | 10.7 14.1 3.4 | 93.944 0.000 0.000 0.000 0.000 0 1 1 7.350 | 4.3 6.5 2.2 | 93.944 0.000 0.000 0.000 0.000 2 2 0 7.542 | 3.3 4.3 1.0 | 93.944 0.000 0.000 0.000 0.000 1 0 1 7.658 | 40.3 30.8 -9.5 | 93.944 0.000 0.000 0.000 0.000 1 1 1 7.966 | 38.8 28.6 -10.2 | 93.944 0.000 0.000 0.000 0.000 0 2 1 8.273 | 193.7 196.8 3.1 | 93.944 0.000 0.000 0.000 0.000 0 4 0 8.764 | 60.9 64.8 3.9 | 93.944 0.000 0.000 0.000 0.000 1 2 1 8.825 | 20.9 21.9 1.0 | 85.403 0.000 0.000 0.000 0.000 2 3 0 8.996 | 72.2 82.6 10.4 | 85.403 0.000 0.000 0.000 0.000 3 0 0 9.212 | 4.4 0.0 -4.4 | 85.403 0.000 0.000 0.000 0.000 1 4 0 9.288 | 62.5 55.6 -6.9 | 85.403 0.000 0.000 0.000 0.000 2 0 1 9.326 | 67.5 70.6 3.1 | 85.403 0.000 0.000 0.000 0.000 3 1 0 9.470 | 55.0 44.7 -10.3 | 85.403 0.000 0.000 0.000 0.000 2 1 1 9.581 | 3.3 1.8 -1.5 | 85.403 0.000 0.000 0.000 0.000 0 3 1 9.617 | 93.9 96.7 2.8 | 85.403 0.000 0.000 0.000 0.000 1 3 1 10.097 | 23.4 27.8 4.4 | 85.403 0.000 0.000 0.000 0.000 3 2 0 10.204 | 29.3 29.9 0.6 | 85.403 0.000 0.000 0.000 0.000 2 2 1 10.307 | 27.9 32.6 4.7 | 85.403 0.000 0.000 0.000 0.000 2 4 0 10.707 | 8.2 2.1 -6.1 | 85.403 0.000 0.000 0.000 0.000 0 5 0 10.961 | 0.6 0.0 -0.6 | 85.403 0.000 0.000 0.000 0.000 0 4 1 11.235 | 3.2 2.6 -0.6 | 85.403 0.000 0.000 0.000 0.000 3 3 0 11.324 | 2.8 0.1 -2.7 | 85.403 0.000 0.000 0.000 0.000 1 5 0 11.385 | 74.7 80.0 5.3 | 85.403 0.000 0.000 0.000 0.000 2 3 1 11.417 | 5.1 6.5 1.4 | 85.403 0.000 0.000 0.000 0.000 3 0 1 11.589 | 29.4 25.7 -3.7 | 85.403 0.000 0.000 0.000 0.000 1 4 1 11.649 | 50.2 49.5 -0.7 | 85.403 0.000 0.000 0.000 0.000 3 1 1 11.795 | 24.8 19.9 -4.9 | 85.403 0.000 0.000 0.000 0.000 4 0 0 12.294 | 7.6 4.9 -2.7 | 85.403 0.000 0.000 0.000 0.000 3 2 1 12.394 | 6.5 7.9 1.4 | 85.403 0.000 0.000 0.000 0.000 4 1 0 12.488 | 0.2 0.4 0.2 | 85.403 0.000 0.000 0.000 0.000 2 5 0 12.572 | 2.8 0.9 -1.9 | 85.403 0.000 0.000 0.000 0.000 Pattern S = 0.206 An input file for the program FULLPROF, called vii.pcr has been printed. Some parameters are appropiate for data taken at the X3B1 beamline, BNL. The crystal structure can be visualized with the program ORTEP-3 for Windows. END