Tabelle 1a Powder Diffraction Data H K L Mult Hw ETA/M 2theta/TOF Icalc Iobs Sigma 2 0 0 2 0.200994 0.063184 21.552 90.4 86.6 4.498 2 1 0 4 0.209012 0.074922 25.556 33.2 38.0 5.819 0 2 0 2 0.212818 0.080143 27.337 105.0 76.7 20.864 1 2 0 4 0.217509 0.086318 29.443 78.6 64.9 11.595 0 1 1 4 0.220646 0.090307 30.804 122.6 122.6 2.636 1 1 1 8 0.225173 0.095886 32.706 663.6 697.4 35.834 2 2 0 4 0.231034 0.102827 35.074 59.9 51.3 7.561 2 0 1 4 0.231406 0.103258 35.221 19.1 17.2 1.956 3 1 0 4 0.231950 0.103886 35.435 0.3 0.2 0.173 2 1 1 8 0.238376 0.111131 37.907 5.3 16.8 36.087 1 2 1 8 0.246077 0.119434 40.739 3.4 12.1 31.182 1 3 0 4 0.252512 0.126088 43.009 26.2 21.5 3.906 3 2 0 4 0.252570 0.126147 43.028 53.7 44.7 7.640 4 0 0 2 0.255156 0.128753 43.918 39.4 41.5 2.867 2 2 1 8 0.258800 0.132366 45.150 30.3 28.3 2.455 3 1 1 8 0.259678 0.133225 45.443 8.4 13.0 7.085 4 1 0 4 0.261896 0.135381 46.178 10.6 12.4 2.664 2 3 0 4 0.265172 0.138520 47.249 24.3 6.9 5.202 0 3 1 4 0.275576 0.148160 50.537 4.6 7.8 5.672 1 3 1 8 0.279786 0.151928 51.823 5.0 5.7 1.074 3 2 1 8 0.279844 0.151979 51.840 5.4 6.2 1.157 4 2 0 4 0.282063 0.153935 52.507 0.0 0.1 0.105 4 0 1 4 0.282419 0.154248 52.614 0.1 0.2 0.369 3 3 0 4 0.286229 0.157556 53.742 1.9 0.0 1.021 4 1 1 8 0.289173 0.160074 54.601 31.6 37.6 7.331 2 3 1 8 0.292475 0.162861 55.552 0.7 0.2 0.803 0 4 0 2 0.295485 0.165367 56.406 0.1 0.1 0.092 0 0 2 2 0.296927 0.166556 56.812 40.1 40.5 1.954 1 4 0 4 0.299756 0.168867 57.600 0.7 0.2 0.315 5 1 0 4 0.299930 0.169009 57.649 2.0 0.6 0.890 1 1 2 8 0.308081 0.175516 59.868 0.1 0.2 0.346 4 2 1 8 0.309687 0.176772 60.297 4.2 2.9 1.468 2 4 0 4 0.312700 0.179108 61.093 2.7 4.0 2.110 3 3 1 8 0.313975 0.180088 61.428 15.5 15.0 1.146 2 0 2 4 0.314173 0.180239 61.479 3.3 2.9 0.394 4 3 0 4 0.316275 0.181842 62.026 5.0 4.0 1.318 5 2 0 4 0.320726 0.185194 63.170 4.7 6.3 2.302 2 1 2 8 0.321180 0.185532 63.285 2.0 3.1 1.769 0 2 2 4 0.324683 0.188125 64.169 6.3 1.3 1.541 1 4 1 8 0.328005 0.190552 64.997 20.4 17.9 2.398 5 1 1 8 0.328187 0.190683 65.042 12.4 11.0 1.377 1 2 2 8 0.329138 0.191372 65.277 6.3 6.3 0.739 3 4 0 4 0.334862 0.195463 66.672 0.0 0.0 0.013 6 0 0 2 0.341433 0.200052 68.238 0.3 0.3 0.126 2 4 1 8 0.341571 0.200148 68.270 1.6 1.6 0.589 2 2 2 8 0.342735 0.200948 68.543 5.9 3.2 1.749 3 1 2 8 0.343692 0.201605 68.767 0.0 0.0 0.002 4 3 1 8 0.345340 0.202728 69.150 7.5 7.1 1.285 6 1 0 4 0.348810 0.205073 69.950 1.3 1.0 0.577 5 2 1 8 0.350047 0.205902 70.233 7.7 7.7 1.221 5 3 0 4 0.357166 0.210598 71.835 9.1 15.7 11.428 1 5 0 4 0.364616 0.215386 73.468 0.7 0.9 0.247 3 4 1 8 0.365090 0.215687 73.570 16.6 20.5 4.881 1 3 2 8 0.366252 0.216421 73.821 4.1 5.6 1.938 3 2 2 8 0.366318 0.216462 73.835 8.3 11.2 3.964 4 4 0 4 0.367643 0.217295 74.119 0.9 1.4 0.760 4 0 2 4 0.369291 0.218327 74.471 6.4 11.3 8.502 6 2 0 4 0.371714 0.219832 74.984 2.5 4.0 2.621 6 0 1 4 0.372130 0.220088 75.072 1.1 1.6 0.809 4 1 2 8 0.377172 0.223175 76.125 1.6 4.1 5.677