idum = -973559061 Started Mon Nov 06 20:04:21 2000 ============================================================================================ POWDER STRUCTURE SOLUTION PROGRAM ============================================================================================ Version November 6, 2000. This is being adapted. EXPERIMENT: 1,4-benzenedimethanol ---------- DATA READ FROM THE LE BAIL FIT: II.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) ------------------------------------------------------------------------------------------------------- 1 1 0 4 8.048 0.001 0.3 469.7187 0.0000 0.0000 0.0000 0.0000 0 2 0 2 8.518 0.006 8.3 72.2644 0.0000 0.0000 0.0000 0.0000 1 2 0 4 10.925 0.013 144.9 30.3044 0.0000 0.0000 0.0000 0.0000 2 0 0 2 13.679 0.019 999.3 20.8764 0.0000 0.0000 0.0000 0.0000 1 0 -1 2 14.247 0.020 1.8 19.9880 0.1517 0.0000 0.0000 0.0000 2 1 0 4 14.332 0.020 71.2 19.9880 0.0000 0.0000 0.0000 0.0000 1 3 0 4 14.513 0.020 5.6 19.5716 9.2144 0.0000 0.0000 0.0000 0 1 1 4 14.539 0.020 124.4 19.5716 0.0000 0.0000 0.0000 0.0000 1 1 -1 4 14.876 0.021 30.3 18.7887 0.0000 0.0000 0.0000 0.0000 2 2 0 4 16.136 0.023 0.0 17.0807 0.0000 0.0000 0.0000 0.0000 0 2 1 4 16.320 0.023 0.0 17.0807 0.0000 0.0000 0.0000 0.0000 1 2 -1 4 16.622 0.024 428.6 16.7757 7.3296 0.0000 0.0000 0.0000 1 0 1 2 16.655 0.024 23.0 16.7757 0.0000 0.0000 0.0000 0.0000 0 4 0 2 17.084 0.025 46.4 16.1972 0.0541 0.0000 0.0000 0.0000 1 1 1 4 17.198 0.025 75.7 16.1972 0.0000 0.0000 0.0000 0.0000 2 1 -1 4 18.046 0.026 6.9 15.4006 0.0000 0.0000 0.0000 0.0000 1 4 0 4 18.417 0.027 0.0 14.9117 0.0000 0.0000 0.0000 0.0000 1 2 1 4 18.735 0.027 563.7 14.6787 6.8567 0.0000 0.0000 0.0000 2 3 0 4 18.770 0.027 99.4 14.6787 0.0018 0.0000 0.0000 0.0000 0 3 1 4 18.930 0.027 298.1 14.6787 0.0000 0.0000 0.0000 0.0000 1 3 -1 4 19.192 0.028 428.6 14.4529 0.0000 0.0000 0.0000 0.0000 2 2 -1 4 19.518 0.028 0.1 14.2339 0.0000 0.0000 0.0000 0.0000 3 1 0 4 21.025 0.030 16.1 13.2315 7.1592 0.0000 0.0000 0.0000 1 3 1 4 21.056 0.031 136.0 13.0477 0.0000 0.0000 0.0000 0.0000 2 3 -1 4 21.760 0.031 40.9 12.6951 4.7672 0.0010 0.0000 0.0000 2 1 1 4 21.810 0.031 8.4 12.6951 0.0628 0.0000 0.0000 0.0000 2 4 0 4 21.950 0.031 0.0 12.6951 0.0821 0.0000 0.0000 0.0000 0 4 1 4 22.087 0.032 28.9 12.5258 0.0000 0.0000 0.0000 0.0000 3 2 0 4 22.309 0.032 101.5 12.3610 8.6883 0.0044 0.0000 0.0000 1 4 -1 4 22.314 0.032 67.9 12.3610 0.0066 0.0000 0.0000 0.0000 1 5 0 4 22.487 0.032 2.7 12.3610 6.0674 0.0000 0.0000 0.0000 3 0 -1 2 22.526 0.032 0.0 12.3610 0.0000 0.0000 0.0000 0.0000 3 1 -1 4 22.935 0.033 30.8 12.0441 0.3568 0.0000 0.0000 0.0000 2 2 1 4 23.053 0.033 1.6 12.0441 0.0000 0.0000 0.0000 0.0000 1 4 1 4 23.947 0.034 0.0 11.5980 0.0127 0.0000 0.0000 0.0000 3 2 -1 4 24.122 0.034 0.0 11.5980 0.0070 0.0000 0.0000 0.0000 3 3 0 4 24.306 0.035 0.0 11.4566 0.0000 0.0000 0.0000 0.0000 2 4 -1 4 24.572 0.035 1.4 11.3185 0.0000 0.0000 0.0000 0.0000 2 3 1 4 24.993 0.036 9.6 11.1838 0.0000 0.0000 0.0000 0.0000 2 5 0 4 25.486 0.036 23.9 11.0522 0.0000 0.0000 0.0000 0.0000 Sumiobs= 3826.3, 40 reflections read. WAVELENGTH: ----------- Lambda (Angstrom) = 1.150000 CELL PARAMETERS: ----------------- a, b, c, alpha, beta, gamma (Angstrom and deg.) = 9.8436 15.4844 4.8454 90.000 101.199 90.000 Cell volume = 724.5 Calculated cellconv[3][3] matrix 0.101589 0.000000 0.020112 0.000000 0.064581 0.000000 0.000000 0.000000 0.210387 SPACE GROUP SYMMETRY: -------------------- Space group symbol = P 21/n, (string only used in writing output files) SIGNS AND TRANSLATIONS OF THE SPACE GROUP SYMMETRY OPERATIONS: -------------------------------------------------------------- 2 symmetry operations, centrosym=1, 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 0.50 0.50 Input molecule number 1 has 10 atoms. Reading atomic number, atomic symbol, cartesian coordinates and occupancy factor for the molecule number 1 with 10 atoms. atnumber attype atsymbol X Y Z frac --------------------------------------------------------- assigning attype 0 to atomic number 6 1 6 0 C -1.1890 0.7450 0.0590 1.0000 2 6 0 C -1.2150 -0.6340 0.2680 1.0000 3 6 0 C -0.0270 -1.3690 0.2720 1.0000 4 6 0 C 1.1900 -0.7090 0.0610 1.0000 5 6 0 C 1.2150 0.6650 -0.1540 1.0000 6 6 0 C 0.0250 1.4020 -0.1560 1.0000 7 6 0 C 0.0570 2.8760 -0.4050 1.0000 8 6 0 C -0.0460 -2.8440 0.5160 1.0000 assigning attype 1 to atomic number 8 9 8 1 O 0.7350 3.5980 0.6070 1.0000 10 8 1 O 0.3720 -3.5980 -0.6070 1.0000 There are 8 adjustable parameters. STRUCTURE definition: molecule number, internal degrees of freedom, Eulerian angles, molecular positions. getmol 1 rot_body_var z 1 rot_body_var x 2 rot_body_var z 3 rot_axis 6 7 7 9 rot_axis 3 8 8 10 putmol 0 0 0 4 5 6 endstructure The asymmetric unit has 10 atoms, defined by 7 lines in putcmd. ASIGNATION OF RANDOM PARAMETERS: ------------------------------- Random starting params give S=15.069 Parameters: 191.0031 181.8293 68.1063 0.1355 0.3351 0.0169 158.9880 115.3819 S=15.069 SIMULATED ANNEALING: ------------------- Algorithm 2, jumppar 1 Initial T=50.00, T factor=0.80, number of cycles=1000, final T=0.001 ------------------------------------------------------------------------------- Temperature=50.0000 642 accepted, average S = 45.750, standard dev= 48.4986, best S= 2.822, 0 seconds Best Parameters: 13.2482 312.6477 331.5227 0.2462 0.7006 0.0616 171.2567 336.1449 S=2.822 Temperature=40.0000 616 accepted, average S = 33.104, standard dev= 27.5531, best S= 2.822, 1 seconds Best Parameters: 13.2482 312.6477 331.5227 0.2462 0.7006 0.0616 171.2567 336.1449 S=2.822 Temperature=32.0000 583 accepted, average S = 28.780, standard dev= 22.7508, best S= 2.611, 0 seconds Best Parameters: 13.2482 312.6477 331.5227 0.2462 0.7006 0.1428 171.2567 336.1449 S=2.611 Temperature=25.6000 569 accepted, average S = 24.670, standard dev= 18.1249, best S= 2.046, 1 seconds Best Parameters: 14.9405 314.0200 332.0033 0.2380 0.6921 0.1452 169.7878 337.2461 S=2.046 Temperature=20.4800 520 accepted, average S = 21.752, standard dev= 17.8006, best S= 2.046, 0 seconds Best Parameters: 14.9405 314.0200 332.0033 0.2380 0.6921 0.1452 169.7878 337.2461 S=2.046 Temperature=16.3840 498 accepted, average S = 17.852, standard dev= 13.7795, best S= 2.046, 0 seconds Best Parameters: 14.9405 314.0200 332.0033 0.2380 0.6921 0.1452 169.7878 337.2461 S=2.046 Temperature=13.1072 467 accepted, average S = 18.372, standard dev= 14.1583, best S= 2.046, 1 seconds Best Parameters: 15.1494 313.8748 331.9662 0.2388 0.6916 0.1449 169.8834 337.3306 S=2.046 Temperature=10.4858 448 accepted, average S = 15.433, standard dev= 8.9868, best S= 2.046, 0 seconds Best Parameters: 15.1494 313.8748 331.9662 0.2388 0.6916 0.1449 169.8834 337.3306 S=2.046 Temperature=8.3886 424 accepted, average S = 11.398, standard dev= 6.3359, best S= 1.085, 1 seconds Best Parameters: 40.8921 42.6800 325.3642 0.2727 0.1178 0.5266 228.3723 339.3854 S=1.085 Temperature=6.7109 390 accepted, average S = 13.530, standard dev= 7.6554, best S= 1.085, 0 seconds Best Parameters: 40.8921 42.6800 325.3642 0.2727 0.1178 0.5266 228.3723 339.3854 S=1.085 Temperature=5.3687 351 accepted, average S = 10.639, standard dev= 5.0833, best S= 1.085, 0 seconds Best Parameters: 40.8921 42.6800 325.3642 0.2727 0.1178 0.5266 228.3723 339.3854 S=1.085 Temperature=4.2950 360 accepted, average S = 9.780, standard dev= 4.6996, best S= 1.085, 1 seconds Best Parameters: 40.8921 42.6800 325.3642 0.2727 0.1178 0.5266 228.3723 339.3854 S=1.085 Temperature=3.4360 322 accepted, average S = 7.687, standard dev= 4.1045, best S= 1.085, 0 seconds Best Parameters: 40.8921 42.6800 325.3642 0.2727 0.1178 0.5266 228.3723 339.3854 S=1.085 Temperature=2.7488 285 accepted, average S = 7.136, standard dev= 2.6290, best S= 1.085, 0 seconds Best Parameters: 40.8921 42.6800 325.3642 0.2727 0.1178 0.5266 228.3723 339.3854 S=1.085 Temperature=2.1990 286 accepted, average S = 6.389, standard dev= 3.3788, best S= 0.792, 1 seconds Best Parameters: 189.7617 336.5106 197.9797 0.2584 0.6057 0.5220 199.1885 71.1657 S=0.792 Temperature=1.7592 257 accepted, average S = 5.685, standard dev= 1.9632, best S= 0.768, 0 seconds Best Parameters: 190.3975 337.2522 198.5506 0.2556 0.6028 0.5271 199.8958 72.0925 S=0.768 Temperature=1.4074 248 accepted, average S = 5.319, standard dev= 2.2751, best S= 0.768, 1 seconds Best Parameters: 190.3975 337.2522 198.5506 0.2556 0.6028 0.5271 199.8958 72.0925 S=0.768 Temperature=1.1259 218 accepted, average S = 4.315, standard dev= 2.4267, best S= 0.768, 0 seconds Best Parameters: 190.3975 337.2522 198.5506 0.2556 0.6028 0.5271 199.8958 72.0925 S=0.768 Temperature=0.9007 198 accepted, average S = 4.580, standard dev= 1.2262, best S= 0.768, 0 seconds Best Parameters: 190.3975 337.2522 198.5506 0.2556 0.6028 0.5271 199.8958 72.0925 S=0.768 Temperature=0.7206 177 accepted, average S = 2.320, standard dev= 1.1953, best S= 0.458, 1 seconds Best Parameters: 28.5025 222.8120 199.4674 0.2718 0.3915 0.0720 344.7525 13.6838 S=0.458 Temperature=0.5765 160 accepted, average S = 2.937, standard dev= 1.6385, best S= 0.441, 0 seconds Best Parameters: 28.3497 222.4312 199.3764 0.2701 0.3926 0.0713 345.0338 13.8733 S=0.441 Temperature=0.4612 128 accepted, average S = 1.043, standard dev= 0.5216, best S= 0.395, 1 seconds Best Parameters: 34.3089 221.5387 206.0198 0.2704 0.3796 0.5380 315.6224 20.2911 S=0.395 Temperature=0.3689 116 accepted, average S = 1.043, standard dev= 0.5565, best S= 0.217, 0 seconds Best Parameters: 38.6523 221.0529 204.3622 0.2685 0.3780 0.9973 309.7592 15.9402 S=0.217 Temperature=0.2951 112 accepted, average S = 0.660, standard dev= 0.3378, best S= 0.181, 0 seconds Best Parameters: 37.7489 220.6958 207.0498 0.7653 0.3756 0.9848 297.5601 2.6186 S=0.181 Temperature=0.2361 114 accepted, average S = 0.806, standard dev= 0.3520, best S= 0.181, 1 seconds Best Parameters: 37.7489 220.6958 207.0498 0.7653 0.3756 0.9848 297.5601 2.6186 S=0.181 Temperature=0.1889 93 accepted, average S = 0.591, standard dev= 0.3299, best S= 0.136, 0 seconds Best Parameters: 35.1953 217.3056 197.4247 0.7320 0.6197 0.5251 283.8232 28.4594 S=0.136 Temperature=0.1511 99 accepted, average S = 0.339, standard dev= 0.1511, best S= 0.110, 0 seconds Best Parameters: 30.7140 210.9725 191.2749 0.2447 0.6171 0.0101 261.9481 48.4110 S=0.110 Temperature=0.1209 91 accepted, average S = 0.295, standard dev= 0.1153, best S= 0.103, 1 seconds Best Parameters: 32.7772 209.7185 192.2263 0.7409 0.1113 0.4891 250.9524 52.0355 S=0.103 Temperature=0.0967 101 accepted, average S = 0.230, standard dev= 0.1236, best S= 0.103, 0 seconds Best Parameters: 32.7772 209.7185 192.2263 0.7409 0.1113 0.4891 250.9524 52.0355 S=0.103 Temperature=0.0774 74 accepted, average S = 0.253, standard dev= 0.1352, best S= 0.073, 1 seconds Best Parameters: 32.3998 213.2546 193.8260 0.7372 0.1107 0.4757 255.8133 23.8212 S=0.073 Temperature=0.0619 70 accepted, average S = 0.229, standard dev= 0.1362, best S= 0.070, 0 seconds Best Parameters: 32.4112 212.9544 193.5694 0.7344 0.1091 0.4732 255.9344 24.3744 S=0.070 Temperature=0.0495 61 accepted, average S = 0.204, standard dev= 0.0810, best S= 0.070, 0 seconds Best Parameters: 32.4112 212.9544 193.5694 0.7344 0.1091 0.4732 255.9344 24.3744 S=0.070 Temperature=0.0396 56 accepted, average S = 0.151, standard dev= 0.0502, best S= 0.070, 1 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0317 52 accepted, average S = 0.129, standard dev= 0.0292, best S= 0.070, 0 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0254 62 accepted, average S = 0.116, standard dev= 0.0332, best S= 0.070, 0 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0203 59 accepted, average S = 0.106, standard dev= 0.0134, best S= 0.070, 1 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0162 49 accepted, average S = 0.105, standard dev= 0.0167, best S= 0.070, 0 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0130 51 accepted, average S = 0.113, standard dev= 0.0164, best S= 0.070, 1 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0104 40 accepted, average S = 0.098, standard dev= 0.0192, best S= 0.070, 0 seconds Best Parameters: 32.3787 212.9298 193.6096 0.7345 0.1094 0.4734 255.8973 24.3679 S=0.070 Temperature=0.0083 39 accepted, average S = 0.085, standard dev= 0.0106, best S= 0.069, 0 seconds Best Parameters: 32.3787 212.9298 193.6096 0.2349 0.1094 0.4734 255.8973 24.3679 S=0.069 Temperature=0.0066 37 accepted, average S = 0.085, standard dev= 0.0083, best S= 0.069, 1 seconds Best Parameters: 32.3787 212.9298 193.6096 0.2349 0.1094 0.4734 255.8973 24.3679 S=0.069 Temperature=0.0053 33 accepted, average S = 0.083, standard dev= 0.0083, best S= 0.069, 0 seconds Best Parameters: 32.3787 212.9298 193.6096 0.2349 0.1094 0.4734 255.8973 24.3679 S=0.069 Temperature=0.0043 44 accepted, average S = 0.079, standard dev= 0.0049, best S= 0.069, 1 seconds Best Parameters: 32.3787 212.9298 193.6096 0.2349 0.1094 0.4734 255.8973 24.3679 S=0.069 Temperature=0.0034 30 accepted, average S = 0.075, standard dev= 0.0039, best S= 0.069, 0 seconds Best Parameters: 32.5982 212.8923 193.4381 0.2344 0.1099 0.4714 255.8452 24.3398 S=0.069 Temperature=0.0027 21 accepted, average S = 0.070, standard dev= 0.0010, best S= 0.068, 0 seconds Best Parameters: 32.5180 213.1535 193.3800 0.7343 0.1105 0.4739 255.9572 24.1709 S=0.068 Temperature=0.0022 27 accepted, average S = 0.071, standard dev= 0.0023, best S= 0.068, 1 seconds Best Parameters: 32.4824 213.1625 193.3653 0.7344 0.1106 0.4734 255.9819 24.0789 S=0.068 Temperature=0.0017 27 accepted, average S = 0.072, standard dev= 0.0026, best S= 0.068, 0 seconds Best Parameters: 32.4824 213.1625 193.3653 0.7344 0.1106 0.4734 255.9819 24.0789 S=0.068 Temperature=0.0014 20 accepted, average S = 0.071, standard dev= 0.0026, best S= 0.068, 0 seconds Best Parameters: 32.4824 213.1625 193.3653 0.7344 0.1106 0.4734 255.9819 24.0789 S=0.068 Temperature=0.0011 10 accepted, average S = 0.069, standard dev= 0.0008, best S= 0.068, 1 seconds Best Parameters: 32.4824 213.1625 193.3653 0.7344 0.1106 0.4734 255.9819 24.0789 S=0.068 ------------------------------------------------------------------------------- This run Best Parameters: 32.4824 213.1625 193.3653 0.7344 0.1106 0.4734 255.9819 24.0789 S=0.068 ------------------------------------------------------------------------------- DIFFRACTION INTENSITIES FOR THE CURRENT STRUCTURAL DESCRIPTION: -------------------------------------------------------------- Parameters: 32.4824 213.1625 193.3653 0.7344 0.1106 0.4734 255.9819 24.0789 S=0.068 h k l 2theta Iobs. Icalc. Icalc-Iobs Overlap coefficients (Fi,i Fi,i+1 Fi,i+2 Fi,i+3 Fi,i+4) --------------------------------------------------------------------------------------------------- 1 1 0 8.048 | 0.3 2.0 1.7 | 469.719 0.000 0.000 0.000 0.000 0 2 0 8.518 | 8.3 0.7 -7.6 | 72.264 0.000 0.000 0.000 0.000 1 2 0 10.925 | 144.9 177.1 32.2 | 30.304 0.000 0.000 0.000 0.000 2 0 0 13.679 | 999.3 982.9 -16.4 | 20.876 0.000 0.000 0.000 0.000 1 0 -1 14.247 | 1.8 5.0 3.2 | 19.988 0.152 0.000 0.000 0.000 2 1 0 14.332 | 71.2 51.0 -20.2 | 19.988 0.000 0.000 0.000 0.000 1 3 0 14.513 | 5.6 5.3 -0.3 | 19.572 9.214 0.000 0.000 0.000 0 1 1 14.539 | 124.4 134.1 9.7 | 19.572 0.000 0.000 0.000 0.000 1 1 -1 14.876 | 30.3 38.5 8.2 | 18.789 0.000 0.000 0.000 0.000 2 2 0 16.136 | 0.0 1.1 1.1 | 17.081 0.000 0.000 0.000 0.000 0 2 1 16.320 | 0.0 2.8 2.8 | 17.081 0.000 0.000 0.000 0.000 1 2 -1 16.622 | 428.6 446.2 17.6 | 16.776 7.330 0.000 0.000 0.000 1 0 1 16.655 | 23.0 24.3 1.3 | 16.776 0.000 0.000 0.000 0.000 0 4 0 17.084 | 46.4 23.1 -23.3 | 16.197 0.054 0.000 0.000 0.000 1 1 1 17.198 | 75.7 84.7 9.0 | 16.197 0.000 0.000 0.000 0.000 2 1 -1 18.046 | 6.9 6.6 -0.3 | 15.401 0.000 0.000 0.000 0.000 1 4 0 18.417 | 0.0 5.3 5.3 | 14.912 0.000 0.000 0.000 0.000 1 2 1 18.735 | 563.7 577.1 13.4 | 14.679 6.857 0.000 0.000 0.000 2 3 0 18.770 | 99.4 1.8 -97.6 | 14.679 0.002 0.000 0.000 0.000 0 3 1 18.930 | 298.1 290.8 -7.3 | 14.679 0.000 0.000 0.000 0.000 1 3 -1 19.192 | 428.6 411.4 -17.2 | 14.453 0.000 0.000 0.000 0.000 2 2 -1 19.518 | 0.1 7.7 7.6 | 14.234 0.000 0.000 0.000 0.000 3 1 0 21.025 | 16.1 15.4 -0.7 | 13.232 7.159 0.000 0.000 0.000 1 3 1 21.056 | 136.0 117.0 -19.0 | 13.048 0.000 0.000 0.000 0.000 2 3 -1 21.760 | 40.9 48.0 7.1 | 12.695 4.767 0.001 0.000 0.000 2 1 1 21.810 | 8.4 1.3 -7.1 | 12.695 0.063 0.000 0.000 0.000 2 4 0 21.950 | 0.0 0.2 0.2 | 12.695 0.082 0.000 0.000 0.000 0 4 1 22.087 | 28.9 35.2 6.3 | 12.526 0.000 0.000 0.000 0.000 3 2 0 22.309 | 101.5 181.9 80.4 | 12.361 8.688 0.004 0.000 0.000 1 4 -1 22.314 | 67.9 5.0 -62.9 | 12.361 0.007 0.000 0.000 0.000 1 5 0 22.487 | 2.7 1.6 -1.1 | 12.361 6.067 0.000 0.000 0.000 3 0 -1 22.526 | 0.0 1.5 1.5 | 12.361 0.000 0.000 0.000 0.000 3 1 -1 22.935 | 30.8 48.9 18.1 | 12.044 0.357 0.000 0.000 0.000 2 2 1 23.053 | 1.6 12.2 10.6 | 12.044 0.000 0.000 0.000 0.000 1 4 1 23.947 | 0.0 6.8 6.8 | 11.598 0.013 0.000 0.000 0.000 3 2 -1 24.122 | 0.0 1.5 1.5 | 11.598 0.007 0.000 0.000 0.000 3 3 0 24.306 | 0.0 5.0 5.0 | 11.457 0.000 0.000 0.000 0.000 2 4 -1 24.572 | 1.4 0.0 -1.4 | 11.319 0.000 0.000 0.000 0.000 2 3 1 24.993 | 9.6 30.9 21.3 | 11.184 0.000 0.000 0.000 0.000 2 5 0 25.486 | 23.9 34.4 10.5 | 11.052 0.000 0.000 0.000 0.000 Pattern S = 0.068 An input file for the program FULLPROF, called II.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