Mansfieldite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060951 Harrison W T A Acta Crystallographica C56 (2000) e421-e421 Synthetic mansfieldite, AlAsO4*2H2O Locality: synthetic Sample: T = 298 K CELL PARAMETERS: 8.8180 9.8160 10.0940 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) Al 0.14889 0.18020 0.12793 1.000 0.600 As 0.03564 -0.13830 0.15010 1.000 0.474 O 0.01170 0.03160 0.14290 1.000 0.734 O -0.00290 -0.20080 0.30080 1.000 0.805 O 0.21750 -0.17000 0.10960 1.000 0.837 O -0.08350 -0.21720 0.04380 1.000 0.884 Ow 0.22830 0.12340 0.29580 1.000 0.884 Ow 0.31750 0.07030 0.05620 1.000 1.098 H 0.19000 0.17000 0.35400 1.000 6.317 H 0.30900 0.11400 0.30100 1.000 2.842 H 0.34700 0.09300 -0.01000 1.000 2.606 H 0.29500 -0.02300 0.05300 1.000 3.711 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 16.04228252 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.11 100.00 5.5004 1 1 1 17.57 8.17 5.0470 0 0 2 18.07 21.78 4.9080 0 2 0 20.12 27.08 4.4139 0 2 1 20.14 29.68 4.4090 2 0 0 20.27 51.86 4.3803 1 0 2 22.22 49.44 4.0001 1 1 2 23.82 18.87 3.7363 2 1 1 26.85 8.40 3.3204 2 0 2 27.19 1.48 3.2799 2 2 0 27.29 2.95 3.2680 1 2 2 28.38 1.79 3.1454 2 1 2 28.62 95.15 3.1194 2 2 1 29.84 57.91 2.9938 1 1 3 30.46 30.65 2.9351 1 3 1 32.26 2.12 2.7752 0 2 3 33.03 14.85 2.7122 3 1 1 33.86 10.98 2.6472 1 2 3 34.12 9.63 2.6275 2 3 0 34.21 12.45 2.6214 1 3 2 35.30 18.36 2.5428 2 3 1 35.34 7.91 2.5400 3 0 2 35.58 20.44 2.5235 0 0 4 36.54 12.65 2.4590 3 1 2 36.62 12.18 2.4540 0 4 0 37.05 1.22 2.4261 1 0 4 37.73 6.72 2.3845 0 4 1 38.63 1.69 2.3306 2 3 2 39.76 12.90 2.2669 1 3 3 40.89 3.70 2.2069 0 4 2 40.94 7.27 2.2045 4 0 0 41.22 6.83 2.1901 2 0 4 41.52 1.33 2.1749 1 2 4 41.83 5.61 2.1594 3 1 3 42.01 3.09 2.1509 4 1 0 42.14 1.07 2.1442 2 4 0 42.21 2.02 2.1409 1 4 2 42.99 3.34 2.1037 4 1 1 43.13 6.51 2.0974 2 4 1 43.71 3.19 2.0709 2 3 3 44.87 4.77 2.0202 4 0 2 44.92 3.01 2.0179 3 2 3 45.34 2.27 2.0000 2 2 4 45.86 5.17 1.9787 4 1 2 46.02 9.20 1.9722 4 2 1 46.60 4.20 1.9488 1 3 4 47.49 8.10 1.9147 3 0 4 48.44 1.31 1.8793 3 1 4 48.78 7.16 1.8670 0 2 5 49.88 1.15 1.8283 4 3 0 50.59 6.00 1.8043 2 1 5 50.98 13.11 1.7915 1 5 2 51.80 6.98 1.7649 3 4 2 51.98 4.97 1.7593 0 4 4 53.05 2.81 1.7262 4 2 3 53.28 7.74 1.7192 2 2 5 54.41 1.03 1.6864 1 3 5 54.55 2.65 1.6823 0 0 6 55.16 1.78 1.6652 1 5 3 55.17 1.75 1.6649 5 0 2 55.34 1.22 1.6602 4 0 4 55.62 2.11 1.6525 3 3 4 55.62 3.07 1.6525 1 0 6 56.02 1.44 1.6414 5 1 2 56.08 2.45 1.6400 4 4 0 56.16 8.90 1.6377 5 2 1 56.19 4.84 1.6370 4 1 4 56.23 2.34 1.6360 0 6 0 56.30 4.86 1.6340 2 4 4 56.88 5.45 1.6187 4 4 1 57.03 2.22 1.6149 0 6 1 57.16 2.98 1.6116 3 5 1 57.58 5.32 1.6008 2 3 5 58.07 1.71 1.5885 1 6 1 58.74 5.49 1.5718 2 0 6 58.98 1.91 1.5661 1 2 6 59.51 10.73 1.5533 3 5 2 59.97 1.90 1.5426 5 1 3 60.40 1.99 1.5326 1 6 2 60.68 5.15 1.5261 1 5 4 61.11 4.92 1.5164 2 6 1 61.42 1.59 1.5096 3 4 4 62.39 12.00 1.4885 5 2 3 62.60 1.14 1.4838 5 3 2 63.16 1.17 1.4720 4 1 5 63.20 1.47 1.4713 0 6 3 63.27 2.13 1.4699 2 4 5 63.32 2.42 1.4688 3 5 3 63.45 4.71 1.4661 4 5 0 64.07 4.19 1.4535 6 1 0 64.19 1.26 1.4509 4 5 1 64.46 1.27 1.4456 5 0 4 64.53 5.06 1.4442 3 1 6 64.81 2.81 1.4386 6 1 1 65.52 4.93 1.4247 4 2 5 66.01 1.72 1.4154 3 6 1 66.38 6.21 1.4084 1 1 7 67.50 1.65 1.3876 0 4 6 68.05 3.37 1.3777 5 4 2 68.33 2.92 1.3728 0 6 4 68.37 2.06 1.3720 1 7 1 68.45 1.02 1.3707 3 5 4 69.34 2.20 1.3551 4 3 5 70.00 1.12 1.3441 4 5 3 70.40 1.11 1.3374 4 0 6 70.51 2.01 1.3355 1 7 2 70.91 2.57 1.3290 6 3 1 71.15 2.16 1.3251 4 1 6 71.17 1.20 1.3248 2 7 1 71.25 2.37 1.3236 2 4 6 71.47 1.72 1.3201 2 2 7 71.61 2.76 1.3177 5 4 3 72.42 4.62 1.3050 1 3 7 74.02 6.19 1.2806 1 7 3 74.55 1.97 1.2729 4 4 5 74.68 3.89 1.2710 0 6 5 74.77 1.97 1.2698 5 5 2 74.91 1.79 1.2677 4 5 4 75.15 1.97 1.2643 1 5 6 75.48 4.26 1.2595 6 1 4 76.03 1.80 1.2518 3 2 7 76.95 3.17 1.2390 1 1 8 78.21 3.64 1.2222 7 0 2 78.28 4.28 1.2213 2 6 5 78.93 1.74 1.2129 7 1 2 81.20 3.62 1.1846 3 7 3 81.41 1.02 1.1821 2 8 0 81.62 1.97 1.1796 6 1 5 81.88 2.26 1.1765 6 5 0 81.99 1.26 1.1751 4 7 1 82.30 1.38 1.1716 3 5 6 84.06 1.94 1.1514 3 1 8 84.46 2.61 1.1471 7 2 3 86.06 1.76 1.1298 5 6 3 87.31 1.42 1.1168 6 3 5 88.06 1.05 1.1092 5 1 7 88.45 1.26 1.1053 4 5 6 89.60 2.52 1.0940 7 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.