Vauxite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070421 Baur W H, Rama Rao B American Mineralogist 53 (1968) 1025-1033 The crystal structure and the chemical composition of vauxite CELL PARAMETERS: 9.1050 11.5660 6.1430 98.340 92.020 108.170 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 1.100 Fe 0.00000 0.50000 0.00000 1.000 0.600 Al 0.66700 0.29100 0.18700 1.000 0.600 Al 0.00000 0.50000 0.50000 1.000 0.500 Al 0.50000 0.50000 0.00000 1.000 0.500 P 0.99000 0.26400 0.21500 1.000 0.700 P 0.31000 0.63900 0.29100 1.000 0.500 Op 0.81200 0.20800 0.20200 1.000 0.800 Op 0.03500 0.32900 0.01500 1.000 0.900 Op 0.04600 0.35300 0.42900 1.000 0.800 Op 0.06300 0.16000 0.21100 1.000 1.200 Op 0.13700 0.57100 0.29600 1.000 0.600 Op 0.62500 0.28500 0.48300 1.000 0.700 Op 0.32900 0.72500 0.12100 1.000 0.800 Op 0.39600 0.54600 0.22800 1.000 0.800 OH 0.53200 0.38400 0.16500 1.000 0.900 OH 0.83800 0.44800 0.25800 1.000 0.700 Wa 0.76800 0.96100 0.14200 1.000 1.500 Wa 0.05800 0.90700 0.27600 1.000 2.700 Wa 0.50200 0.13600 0.12000 1.000 1.000 Wa 0.69400 0.62000 0.14300 1.000 1.100 Wa 0.38000 0.95800 0.34100 1.000 1.900 Wa 0.70600 0.80800 0.46800 1.000 1.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 7.314865398 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.16 100.00 10.8399 0 1 0 10.26 51.42 8.6192 1 0 0 10.88 43.42 8.1353 -1 1 0 14.63 46.52 6.0557 0 0 1 15.04 26.72 5.8892 1 1 0 15.54 6.44 5.7006 0 -1 1 16.29 45.30 5.4409 -1 2 0 16.35 3.13 5.4199 0 2 0 17.16 2.04 5.1675 -1 0 1 17.88 23.20 4.9597 1 -1 1 17.91 6.50 4.9516 0 1 1 18.61 3.44 4.7668 1 0 1 19.41 20.34 4.5732 -1 -1 1 19.58 4.96 4.5347 -2 1 0 20.11 14.44 4.4152 0 -2 1 20.61 23.78 4.3096 2 0 0 20.70 8.48 4.2908 1 -2 1 21.85 1.87 4.0677 -2 2 0 22.56 1.34 3.9409 1 1 1 23.16 3.62 3.8410 -1 2 1 23.76 1.87 3.7444 0 2 1 24.27 7.23 3.6675 -2 1 1 24.30 8.25 3.6625 -2 0 1 24.41 1.80 3.6466 -1 -2 1 24.55 8.47 3.6256 2 1 0 24.64 2.57 3.6133 0 3 0 24.78 9.34 3.5932 2 -1 1 25.86 2.13 3.4451 2 -2 1 25.98 3.40 3.4300 1 -3 1 26.39 11.06 3.3773 2 0 1 26.57 13.70 3.3550 0 -3 1 26.63 8.01 3.3470 -2 3 0 26.92 3.45 3.3121 -2 2 1 27.01 6.88 3.3009 -2 -1 1 28.48 1.90 3.1344 1 2 1 29.29 3.51 3.0489 0 -1 2 29.36 1.62 3.0418 2 -3 1 29.42 19.23 3.0362 -1 3 1 29.50 2.38 3.0279 -3 1 0 29.50 2.26 3.0279 0 0 2 30.18 4.17 2.9615 -3 2 0 30.30 6.20 2.9500 2 1 1 30.35 11.42 2.9446 2 2 0 30.44 2.46 2.9364 -1 0 2 30.83 14.82 2.9003 0 3 1 30.93 1.86 2.8915 -1 -3 1 31.13 29.08 2.8731 3 0 0 31.15 14.18 2.8708 -1 -1 2 31.27 1.99 2.8609 -1 4 0 31.38 7.52 2.8503 0 -2 2 31.63 3.91 2.8285 -2 3 1 31.77 2.14 2.8169 -2 -2 1 31.97 2.82 2.7995 0 1 2 31.97 1.04 2.7990 -1 1 2 32.16 9.93 2.7832 1 0 2 32.20 5.90 2.7800 1 -2 2 32.47 4.25 2.7576 -3 1 1 32.62 14.64 2.7451 1 -4 1 32.92 16.43 2.7205 -2 4 0 33.03 2.56 2.7118 -3 3 0 33.05 2.57 2.7100 0 4 0 33.35 5.84 2.6863 -3 0 1 33.68 2.10 2.6615 3 -1 1 33.71 5.62 2.6588 -3 2 1 33.99 4.57 2.6379 -1 -2 2 34.61 3.74 2.5913 2 -4 1 34.72 6.65 2.5837 -2 0 2 35.28 6.35 2.5443 1 1 2 35.29 6.31 2.5433 -2 1 2 35.34 7.76 2.5395 1 -3 2 35.70 1.06 2.5152 3 -3 1 35.72 3.39 2.5137 3 0 1 35.83 4.05 2.5065 2 2 1 36.22 6.07 2.4799 2 -2 2 36.64 4.69 2.4529 -1 4 1 36.89 4.39 2.4366 -3 3 1 37.63 2.85 2.3906 -3 4 0 37.72 1.11 2.3847 -2 4 1 37.74 2.45 2.3834 2 0 2 37.79 3.43 2.3808 -2 2 2 37.86 4.32 2.3764 1 4 0 38.52 2.19 2.3369 -1 -3 2 38.56 3.37 2.3347 0 4 1 39.41 9.58 2.2866 -2 -2 2 39.48 2.43 2.2827 -1 5 0 39.49 3.00 2.2818 3 -4 1 40.01 9.82 2.2537 1 2 2 40.06 2.30 2.2506 1 -5 1 40.10 1.04 2.2487 1 -4 2 40.12 4.73 2.2474 -2 5 0 40.55 1.37 2.2248 -1 3 2 40.88 1.90 2.2076 0 -4 2 41.20 4.45 2.1911 2 1 2 41.43 1.07 2.1794 -3 0 2 41.93 4.20 2.1548 4 0 0 42.12 3.51 2.1454 2 -4 2 42.26 1.37 2.1384 -4 2 1 42.67 1.48 2.1188 3 -2 2 43.16 2.60 2.0959 1 4 1 43.35 10.33 2.0873 -4 0 1 43.49 8.15 2.0807 -3 5 0 43.89 1.93 2.0629 4 -3 1 44.14 3.03 2.0519 -2 -3 2 44.33 1.10 2.0432 -1 -4 2 44.55 1.72 2.0338 -4 4 0 45.29 4.44 2.0023 0 -2 3 45.95 4.71 1.9752 1 3 2 46.06 2.27 1.9707 1 -5 2 46.06 1.41 1.9705 2 2 2 46.25 6.79 1.9631 3 3 0 46.34 2.03 1.9594 -4 -1 1 46.49 1.91 1.9532 4 -4 1 46.64 4.31 1.9474 3 -4 2 46.83 3.44 1.9399 -3 -2 2 47.11 2.81 1.9291 1 0 3 47.87 2.25 1.9002 0 -3 3 48.03 3.29 1.8943 -1 6 0 48.07 1.41 1.8926 1 -6 1 48.11 2.58 1.8912 -2 0 3 48.30 2.84 1.8842 2 -6 1 48.63 2.28 1.8722 0 4 2 49.00 1.02 1.8589 -2 1 3 49.55 1.84 1.8396 2 -2 3 49.72 2.44 1.8338 -4 2 2 49.79 1.78 1.8312 -4 0 2 49.84 1.38 1.8297 2 -1 3 49.84 1.50 1.8295 2 4 1 50.06 3.67 1.8222 -1 -3 3 50.52 1.17 1.8066 0 6 0 50.70 1.68 1.8006 -4 -2 1 50.78 1.15 1.7981 2 -3 3 50.79 5.41 1.7975 0 2 3 50.81 2.71 1.7970 3 -5 2 50.82 2.80 1.7966 4 -2 2 50.90 2.12 1.7940 -5 1 0 50.93 1.03 1.7931 -2 -2 3 50.93 1.33 1.7929 3 -6 1 50.98 6.54 1.7914 3 3 1 51.61 2.72 1.7710 -3 -3 2 51.93 1.17 1.7609 -4 3 2 52.93 1.88 1.7297 1 -6 2 53.02 1.21 1.7272 2 5 0 53.04 7.13 1.7266 -5 4 0 53.18 1.60 1.7225 -3 -4 1 53.40 1.38 1.7159 3 4 0 53.42 2.31 1.7150 -3 1 3 53.43 1.07 1.7150 2 -6 2 53.44 1.33 1.7146 2 -4 3 53.86 1.15 1.7022 3 2 2 54.33 2.21 1.6887 4 0 2 54.66 1.19 1.6791 4 2 1 54.72 2.44 1.6775 0 -6 2 54.86 4.03 1.6735 -4 6 0 55.41 2.69 1.6582 0 6 1 55.49 6.86 1.6560 -4 4 2 55.69 3.59 1.6505 -4 -2 2 56.43 1.58 1.6305 4 -5 2 58.07 1.25 1.5884 5 -5 1 58.09 3.25 1.5878 4 1 2 58.46 1.31 1.5787 -4 6 1 59.23 1.27 1.5599 1 3 3 60.32 3.53 1.5343 0 -1 4 60.49 1.27 1.5305 2 -7 2 60.51 1.27 1.5302 -4 -3 2 60.76 1.65 1.5244 -3 -3 3 60.98 1.99 1.5193 -2 -6 1 61.04 1.72 1.5181 -2 6 2 61.22 1.60 1.5139 0 0 4 61.25 6.18 1.5133 -1 0 4 61.45 1.49 1.5090 5 2 0 61.61 2.22 1.5054 -1 6 2 62.50 2.02 1.4860 2 -6 3 62.75 1.03 1.4808 -6 4 0 63.02 1.89 1.4750 4 2 2 63.15 2.22 1.4723 4 4 0 64.23 2.48 1.4501 0 6 2 64.45 2.41 1.4457 -2 -6 2 64.76 1.01 1.4396 2 -8 1 64.79 1.16 1.4389 6 -4 1 64.91 3.21 1.4365 6 0 0 64.97 1.46 1.4354 -2 -2 4 65.22 3.05 1.4304 -2 8 0 65.23 1.02 1.4303 3 -6 3 65.43 1.25 1.4264 -6 5 0 65.48 1.01 1.4254 -6 0 1 65.93 1.59 1.4168 3 -8 1 66.06 2.49 1.4142 -4 6 2 66.17 2.14 1.4123 3 2 3 66.47 1.01 1.4065 4 -7 2 66.55 1.57 1.4052 -1 -6 3 66.65 1.95 1.4032 -4 4 3 67.28 1.99 1.3916 2 0 4 67.37 1.06 1.3900 2 -4 4 67.68 1.09 1.3844 4 4 1 67.99 1.34 1.3788 -6 2 2 68.42 1.30 1.3712 0 -8 1 69.05 1.22 1.3602 -4 8 0 70.49 1.10 1.3358 2 -5 4 70.79 1.61 1.3310 6 -4 2 70.81 1.45 1.3307 6 -2 2 71.54 1.29 1.3189 -2 -4 4 72.89 1.95 1.2978 -2 6 3 74.04 1.16 1.2805 5 4 0 75.09 1.01 1.2651 2 6 2 77.00 1.24 1.2384 -3 4 4 77.04 1.17 1.2379 0 4 4 77.52 2.13 1.2314 3 -6 4 79.86 1.64 1.2011 -7 1 2 80.08 1.65 1.1984 -4 -5 3 81.56 1.01 1.1804 0 -4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.