h k l d (Å) F(real) F(imag) |F| 2θ I M ID(λ) Phase 1 1 0 4.854995 5.201717 -61.550911 61.7703 18.25832 16.85191 12 1 1 1 1 0 4.854995 5.221382 -61.554879 61.7759 18.30292 8.38529 12 2 1 1 1 1 3.964087 -51.873193 -62.545781 81.2576 22.40986 12.72178 8 1 1 1 1 1 3.964087 -51.857021 -62.569905 81.2659 22.46484 6.32977 8 2 1 2 1 0 3.070569 -75.942822 -7.577111 76.3199 29.05734 19.47083 24 1 1 2 1 0 3.070569 -75.949170 -7.606065 76.3291 29.12927 9.68648 24 2 1 2 1 1 2.803033 61.137218 6.467015 61.4783 31.90117 10.33942 24 1 1 2 1 1 2.803033 61.142430 6.491641 61.4861 31.98050 5.14336 24 2 1 2 2 0 2.427498 -56.448245 -6.853690 56.8628 37.00200 3.20094 12 1 1 2 2 0 2.427498 -56.453106 -6.879502 56.8707 37.09487 1.59211 12 2 1 2 2 1 2.288667 -182.505224 156.556159 240.454 39.33607 100.00000 24 1 1 2 2 1 2.288667 -182.568814 156.518968 240.478 39.43528 49.73117 24 2 1 3 1 0 2.171220 -15.494000 190.576632 191.205 41.55942 55.94333 24 1 1 3 1 0 2.171220 -15.554107 190.592132 191.226 41.66475 27.81972 24 2 1 3 1 1 2.070177 96.768550 -83.690190 127.938 43.68940 22.39077 24 1 1 3 1 1 2.070177 96.801031 -83.671671 127.951 43.80067 11.13367 24 2 1 2 2 2 1.982044 -8.375829 89.601091 89.9917 45.73950 3.32994 8 1 1 2 2 2 1.982044 -8.407764 89.608222 90.0018 45.85658 1.65574 8 2 1 3 2 0 1.904286 6.293529 -55.941306 56.2942 47.72044 3.55112 24 1 1 3 2 0 1.904286 6.317281 -55.946017 56.3016 47.84322 1.76570 24 2 1 2 3 1 1.835016 35.189476 -7.339910 35.9468 49.64095 1.32378 24 1 1 3 2 1 1.835016 -30.525418 -10.383489 32.2431 49.64095 1.06504 24 1 1 2 3 1 1.835016 35.200349 -7.334836 35.9564 49.76934 0.65836 24 2 1 3 2 1 1.835016 -30.519153 -10.390749 32.2395 49.76934 0.52928 24 2 1 4 0 0 1.716500 -19.712562 -1.084471 19.7424 53.32830 0.08479 6 1 1 4 0 0 1.716500 -19.713739 -1.088648 19.7438 53.46771 0.04215 6 2 1 3 2 2 1.665250 18.590451 23.720215 30.1372 55.10629 0.73355 24 1 1 4 1 0 1.665250 57.181517 8.246119 57.773 55.10629 2.69571 24 1 1 3 2 2 1.665250 18.582739 23.731982 30.1418 55.25113 0.36470 24 2 1 4 1 0 1.665250 57.187285 8.277144 57.7832 55.25113 1.34031 24 2 1 4 1 1 1.618332 -11.986906 128.478749 129.037 56.84659 12.53185 24 1 1 3 3 0 1.618332 5.629891 -36.884302 37.3115 56.84659 0.52389 12 1 1 4 1 1 1.618332 -12.033145 128.490202 129.052 56.99684 6.23011 24 2 1 3 3 0 1.618332 5.651136 -36.888321 37.3187 56.99684 0.26049 12 2 1 3 3 1 1.575168 -10.054665 -10.804755 14.7594 58.55301 0.15336 24 1 1 3 3 1 1.575168 -10.053802 -10.806995 14.7604 58.70866 0.07624 24 2 1 4 2 0 1.535284 134.293602 13.399751 134.96 60.22889 12.03656 24 1 1 4 2 0 1.535284 134.306208 13.451401 134.978 60.38993 5.98406 24 2 1 4 2 1 1.498284 -13.635177 -46.962624 48.902 61.87718 1.48821 24 1 1 2 4 1 1.498284 -44.298060 -24.547192 50.6447 61.87718 1.59617 24 1 1 4 2 1 1.498284 -13.615803 -46.972302 48.9059 62.04361 0.73982 24 2 1 2 4 1 1.498284 -44.297428 -24.569414 50.6549 62.04361 0.79368 24 2 1 3 3 2 1.463836 99.968417 10.875944 100.558 63.50050 5.94435 24 1 1 3 3 2 1.463836 99.977993 10.917583 100.572 63.67232 2.95551 24 2 1 4 2 2 1.401516 76.546163 7.911412 76.9539 66.68140 3.13331 24 1 1 4 2 2 1.401516 76.553665 7.941929 76.9645 66.86408 1.55804 24 2 1 4 3 0 1.373200 118.155088 13.543092 118.929 68.24303 7.12906 24 1 1 4 3 0 1.373200 118.167058 13.595000 118.947 68.43119 3.54531 24 2 1 3 4 1 1.346533 -138.157365 16.415401 139.129 69.78785 9.31855 24 1 1 4 3 1 1.346533 -131.084676 -40.878397 137.311 69.78785 9.07655 24 1 1 5 1 0 1.346533 -4.243930 58.670912 58.8242 69.78785 1.66580 24 1 1 3 4 1 1.346533 -138.183994 16.370822 139.15 69.98153 4.63462 24 2 1 4 3 1 1.346533 -131.084113 -40.929277 137.325 69.98153 4.51385 24 2 1 5 1 0 1.346533 -4.260744 58.676182 58.8307 69.98153 0.82843 24 2 1 3 3 3 1.321362 -90.520087 69.200768 113.941 71.31748 1.99486 8 1 1 5 1 1 1.321362 -55.618421 -67.701625 87.618 71.31748 3.53881 24 1 1 3 3 3 1.321362 -90.569342 69.168842 113.961 71.51672 0.99231 8 2 1 5 1 1 1.321362 -55.601135 -67.731379 87.6301 71.51672 1.76019 24 2 1 3 4 2 1.274984 71.459279 89.390246 114.442 74.33706 5.57680 24 1 1 4 3 2 1.274984 -70.883539 -85.022455 110.695 74.33706 5.21753 24 1 1 5 2 0 1.274984 12.580018 -137.150141 137.726 74.33706 8.07687 24 1 1 3 4 2 1.274984 71.441043 89.433699 114.465 74.54762 2.77500 24 2 1 4 3 2 1.274984 -70.855754 -85.057609 110.704 74.54762 2.59563 24 2 1 5 2 0 1.274984 12.629055 -137.163525 137.744 74.54762 4.01847 24 2 1 2 5 1 1.253554 -57.577590 -60.562483 83.5643 75.82972 2.86814 24 1 1 5 2 1 1.253554 -72.586585 47.497830 86.7459 75.82972 3.09070 24 1 1 2 5 1 1.253554 -57.555883 -60.593903 83.5721 76.04604 1.42712 24 2 1 5 2 1 1.253554 -72.621891 47.478327 86.7648 76.04604 1.53824 24 2 1 4 4 0 1.213749 -59.358796 -7.524441 59.8338 78.78693 0.68897 12 1 1 4 4 0 1.213749 -59.365598 -7.553402 59.8442 79.01503 0.34301 12 2 1 5 2 2 1.195217 8.233848 -5.420829 9.85807 80.25376 0.03634 24 1 1 4 4 1 1.195217 2.823965 -2.063138 3.49733 80.25376 0.00457 24 1 1 5 2 2 1.195217 8.239956 -5.416446 9.86077 80.48788 0.01810 24 2 1 4 4 1 1.195217 2.825686 -2.061983 3.49804 80.48788 0.00228 24 2 1 5 3 0 1.177509 2.594112 -13.590335 13.8357 81.71416 0.06969 24 1 1 4 3 3 1.177509 10.032845 -90.671701 91.2251 81.71416 3.02968 24 1 1 5 3 0 1.177509 2.603726 -13.591851 13.839 81.95441 0.03472 24 2 1 4 3 3 1.177509 10.071521 -90.681233 91.2388 81.95441 1.50898 24 2 1 3 5 1 1.160566 76.895309 95.436185 122.56 83.16915 5.33680 24 1 1 5 3 1 1.160566 -75.595664 -96.863250 122.871 83.16915 5.36388 24 1 1 3 5 1 1.160566 76.866454 95.483715 122.579 83.41565 2.65881 24 2 1 5 3 1 1.160566 -75.566521 -96.911166 122.89 83.41565 2.67234 24 2 1 4 4 2 1.144333 10.046538 -111.068692 111.522 84.61974 4.32228 24 1 1 4 4 2 1.144333 10.086072 -111.080261 111.537 84.87261 2.15391 24 2 1 6 1 0 1.128763 134.911411 15.540185 135.803 86.06687 6.28357 24 1 1 6 1 0 1.128763 134.926468 15.600298 135.825 86.32624 3.13239 24 2 1 6 1 1 1.113812 121.924924 15.053330 122.851 87.51149 5.05259 24 1 1 3 5 2 1.113812 9.880427 100.581332 101.065 87.51149 3.41951 24 1 1 5 3 2 1.113812 -32.488243 92.777032 98.3009 87.51149 3.23499 24 1 1 6 1 1 1.113812 121.938430 15.111071 122.871 87.77752 2.51959 24 2 1 3 5 2 1.113812 9.839622 100.606789 101.087 87.77752 1.70537 24 2 1 5 3 2 1.113812 -32.534645 92.773008 98.3124 87.77752 1.61305 24 2 1 6 2 0 1.085610 -17.455100 -0.129713 17.4556 90.39691 0.09915 24 1 1 6 2 0 1.085610 -17.456689 -0.130773 17.4572 90.67671 0.04947 24 2 1 4 4 3 1.072289 -30.258313 -38.467073 48.9416 91.83954 0.77101 24 1 1 5 4 0 1.072289 2.082965 -7.122995 7.42131 91.83954 0.01773 24 1 1 2 6 1 1.072289 4.138503 -23.908924 24.2645 91.83954 0.18951 24 1 1 6 2 1 1.072289 27.302595 -0.410432 27.3057 91.83954 0.24000 24 1 1 4 4 3 1.072289 -30.246372 -38.486794 48.9497 92.12650 0.38490 24 2 1 5 4 0 1.072289 2.090643 -7.124034 7.42446 92.12650 0.00885 24 2 1 2 6 1 1.072289 4.146566 -23.905465 24.2624 92.12650 0.09456 24 2 1 6 2 1 1.072289 27.311400 -0.403422 27.3144 92.12650 0.11985 24 2 1 5 4 1 1.059447 35.912951 40.394879 54.0508 93.28334 0.93226 24 1 1 4 5 1 1.059447 -44.741386 26.561034 52.0315 93.28334 0.86391 24 1 1 5 4 1 1.059447 35.900919 40.425016 54.0653 93.57764 0.46568 24 2 1 4 5 1 1.059447 -44.763377 26.539015 52.0392 93.57764 0.43143 24 2 1 5 3 3 1.047055 -15.848925 -17.057411 23.284 94.72923 0.17188 24 1 1 5 3 3 1.047055 -15.847876 -17.061974 23.2866 95.03109 0.08587 24 2 1 6 2 2 1.035088 -7.634889 43.756573 44.4177 96.17815 0.62279 24 1 1 6 2 2 1.035088 -7.663859 43.762384 44.4284 96.48780 0.31134 24 2 1 4 5 2 1.023523 22.211726 32.322706 39.2188 97.63104 0.48446 24 1 1 5 4 2 1.023523 22.437508 27.966575 35.8549 97.63104 0.40492 24 1 1 6 3 0 1.023523 -90.611500 -8.664900 91.0249 97.63104 2.60971 24 1 1 4 5 2 1.023523 22.203867 32.344068 39.232 97.94873 0.24235 24 2 1 5 4 2 1.023523 22.421843 27.980916 35.8563 97.94873 0.20243 24 2 1 6 3 0 1.023523 -90.621351 -8.698903 91.0379 97.94873 1.30497 24 2 1 6 3 1 1.012336 -25.960536 -17.248217 31.1681 99.08888 0.30595 24 1 1 3 6 1 1.012336 26.640559 -9.460805 28.2706 99.08888 0.25171 24 1 1 6 3 1 1.012336 -25.961844 -17.264281 31.1781 99.41488 0.15312 24 2 1 3 6 1 1.012336 26.645266 -9.447416 28.2705 99.41488 0.12589 24 2 1 4 4 4 0.991022 -58.822924 -6.593133 59.1913 102.02350 0.37007 8 1 1 4 4 4 0.991022 -58.829399 -6.618587 59.2005 102.36700 0.18532 8 2 1 3 6 2 0.980857 16.139605 -107.110421 108.32 103.50240 3.74080 24 1 1 6 3 2 0.980857 -106.987248 -9.921201 107.446 103.50240 3.68072 24 1 1 3 6 2 0.980857 16.190288 -107.123194 108.34 103.85514 1.87439 24 2 1 6 3 2 0.980857 -106.999818 -9.971287 107.463 103.85514 1.84419 24 2 1 5 4 3 0.970999 25.165080 -4.843855 25.627 104.99052 0.21110 24 1 1 4 5 3 0.970999 24.013457 11.401588 26.5827 104.99052 0.22714 24 1 1 5 5 0 0.970999 16.128144 -139.541970 140.471 104.99052 3.17134 12 1 1 7 1 0 0.970999 -2.107432 31.137954 31.2092 104.99052 0.31309 24 1 1 5 4 3 0.970999 25.170304 -4.831978 25.6299 105.35288 0.10582 24 2 1 4 5 3 0.970999 24.014171 11.414901 26.5891 105.35288 0.11389 24 2 1 5 5 0 0.970999 16.190703 -139.558253 140.494 105.35288 1.58983 12 2 1 7 1 0 0.970999 -2.116011 31.141214 31.213 105.35288 0.15694 24 2 1 7 1 1 0.961432 30.442468 -20.583690 36.7482 106.48907 0.43853 24 1 1 5 5 1 0.961432 35.254056 47.272345 58.9705 106.48907 1.12926 24 1 1 7 1 1 0.961432 30.464496 -20.568573 36.758 106.86146 0.22000 24 2 1 5 5 1 0.961432 35.236252 47.300575 58.9825 106.86146 0.56646 24 2 1 6 4 0 0.952143 10.739802 1.383300 10.8285 107.99931 0.03854 24 1 1 6 4 0 0.952143 10.741104 1.388632 10.8305 108.38217 0.01934 24 2 1 7 2 0 0.943118 -12.962668 99.913555 100.751 109.52261 3.38435 24 1 1 4 6 1 0.943118 90.322848 7.543508 90.6373 109.52261 2.73899 24 1 1 6 4 1 0.943118 -14.696039 90.806454 91.988 109.52261 2.82123 24 1 1 7 2 0 0.943118 -13.012477 99.925460 100.769 109.91642 1.69951 24 2 1 4 6 1 0.943118 90.332808 7.586071 90.6508 109.91642 1.37535 24 2 1 6 4 1 0.943118 -14.739274 90.817848 92.0061 109.91642 1.41678 24 2 1 5 5 2 0.934344 -85.681637 -11.586476 86.4615 111.06040 2.53303 24 1 1 6 3 3 0.934344 18.412031 3.864850 18.8133 111.06040 0.11993 24 1 1 2 7 1 0.934344 56.108808 -53.757359 77.7049 111.06040 2.04594 24 1 1 7 2 1 0.934344 -40.419790 -65.172585 76.6891 111.06040 1.99280 24 1 1 5 5 2 0.934344 -85.691997 -11.630898 86.4777 111.46571 1.27278 24 2 1 6 3 3 0.934344 18.414679 3.879403 18.8189 111.46571 0.06027 24 2 1 2 7 1 0.934344 56.145038 -53.742373 77.7207 111.46571 1.02806 24 2 1 7 2 1 0.934344 -40.395609 -65.202163 76.7015 111.46571 1.00128 24 2 1 4 6 2 0.917508 7.816728 -113.237114 113.507 114.18589 4.53585 24 1 1 6 4 2 0.917508 -21.749378 111.540562 113.641 114.18589 4.54662 24 1 1 4 6 2 0.917508 7.872857 -113.254312 113.528 114.61601 2.28199 24 2 1 6 4 2 0.917508 -21.807213 111.551178 113.663 114.61601 2.28743 24 2 1 5 4 4 0.909424 -108.644194 83.347376 136.932 115.77712 6.74897 24 1 1 7 2 2 0.909424 -12.877431 -13.915677 18.9598 115.77712 0.12939 24 1 1 5 4 4 0.909424 -108.704894 83.310542 136.958 116.22071 3.39768 24 2 1 7 2 2 0.909424 -12.876551 -13.919580 18.9621 116.22071 0.06513 24 2 1 7 3 0 0.901550 4.773931 -47.944083 48.1812 117.38999 0.85600 24 1 1 7 3 0 0.901550 4.792725 -47.949685 48.1886 117.84786 0.43121 24 2 1 5 5 3 0.893877 67.539083 -54.929880 87.0564 119.02675 2.86888 24 1 1 3 7 1 0.893877 36.255839 88.822785 95.9373 119.02675 3.48406 24 1 1 7 3 1 0.893877 74.254010 -76.549500 106.647 119.02675 4.30530 24 1 1 5 5 3 0.893877 67.571232 -54.912399 87.0703 119.49981 1.44626 24 2 1 3 7 1 0.893877 36.221502 88.858477 95.9574 119.49981 1.75657 24 2 1 7 3 1 0.893877 74.303871 -76.525575 106.664 119.49981 2.17042 24 2 1 6 4 3 0.879101 30.925586 -62.559485 69.786 122.38219 1.95532 24 1 1 6 5 0 0.879101 -135.982405 -17.170004 137.062 122.38219 7.54253 24 1 1 4 6 3 0.879101 65.494410 -14.690601 67.1218 122.38219 1.80888 24 1 1 6 4 3 0.879101 30.959607 -62.561088 69.8025 122.88886 0.98743 24 2 1 6 5 0 0.879101 -135.999824 -17.236715 137.088 122.88886 3.80856 24 2 1 4 6 3 0.879101 65.508352 -14.662030 67.1291 122.88886 0.91324 24 2 1 7 3 2 0.871983 18.871701 99.359276 101.136 124.10681 4.24370 24 1 1 6 5 1 0.871983 -37.143229 -11.078345 38.7601 124.10681 0.62331 24 1 1 3 7 2 0.871983 42.159540 -91.874933 101.086 124.10681 4.23956 24 1 1 5 6 1 0.871983 -36.755313 3.914844 36.9632 124.10681 0.56686 24 1 1 7 3 2 0.871983 18.830459 99.385993 101.154 124.63221 2.14467 24 2 1 6 5 1 0.871983 -37.147945 -11.093331 38.769 124.63221 0.31504 24 2 1 3 7 2 0.871983 42.208903 -91.872325 101.104 124.63221 2.14257 24 2 1 5 6 1 0.871983 -36.759310 3.901528 36.9658 124.63221 0.28641 24 2 1 8 0 0 0.858250 -49.788717 -4.051491 49.9533 127.66791 0.27843 6 1 1 8 0 0 0.858250 -49.795305 -4.068233 49.9612 128.23563 0.14098 6 2 1