Boussingaultite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070597 Margulis T N, Templeton D H Zeitschrift fur Kristallographie 117 (1962) 344-357 Crystal structure and hydrogen bonding of magnesium ammonium sulfate hexahydrate CELL PARAMETERS: 9.3270 12.6000 6.2100 90.000 107.091 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 1.000 1.893 S 0.09530 -0.36050 0.25750 1.000 2.107 O -0.04690 -0.41740 0.21160 1.000 3.979 O 0.21850 -0.43280 0.37180 1.000 2.665 O 0.11850 -0.32110 0.04560 1.000 2.724 O 0.09510 -0.27020 0.40890 1.000 3.220 O 0.16030 -0.10940 -0.03070 1.000 2.523 O 0.16850 0.10420 0.16560 1.000 2.685 O -0.00170 -0.06870 0.29860 1.000 2.340 N 0.13210 0.35090 0.36110 1.000 3.162 H 0.21000 0.10000 0.30000 1.000 4.000 H 0.02000 -0.13100 0.32000 1.000 4.000 H 0.26000 -0.09000 0.05000 1.000 4.000 H 0.06000 0.33300 0.21000 1.000 4.000 H 0.15000 -0.17800 -0.01000 1.000 4.000 H 0.21000 0.30500 0.40000 1.000 4.000 H 0.17000 0.42200 0.36000 1.000 4.000 H 0.40000 -0.43800 0.31000 1.000 4.000 H 0.23000 0.12000 0.10000 1.000 4.000 H 0.09000 0.34600 0.45000 1.000 4.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 3.144389440 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.16 4.20 7.2776 1 1 0 14.06 8.81 6.3000 0 2 0 14.92 10.08 5.9358 0 0 1 16.51 88.67 5.3697 0 1 1 17.24 40.84 5.1450 1 2 0 19.92 14.80 4.4576 2 0 0 20.56 9.31 4.3202 0 2 1 20.84 47.49 4.2620 -1 2 1 21.12 82.59 4.2072 -2 0 1 21.14 54.55 4.2023 2 1 0 21.47 46.43 4.1391 1 1 1 22.28 9.49 3.9906 -2 1 1 23.41 100.00 3.7995 1 3 0 24.46 1.16 3.6388 2 2 0 24.75 18.67 3.5975 1 2 1 25.99 18.39 3.4285 0 3 1 26.22 13.86 3.3992 -1 3 1 28.33 38.09 3.1500 0 4 0 28.35 26.57 3.1478 2 0 1 29.21 2.92 3.0568 2 3 0 29.24 26.25 3.0539 2 1 1 29.46 3.78 3.0322 1 3 1 29.66 47.75 3.0124 -1 1 2 30.06 5.60 2.9724 -2 3 1 30.11 3.51 2.9679 0 0 2 30.26 14.66 2.9540 -3 1 1 30.90 16.53 2.8937 -2 0 2 30.92 3.91 2.8923 3 1 0 30.96 3.73 2.8888 0 1 2 31.73 1.86 2.8202 -2 1 2 31.78 16.30 2.8158 2 2 1 32.16 38.17 2.7832 -1 2 2 32.17 2.90 2.7825 0 4 1 32.36 2.76 2.7667 -1 4 1 32.72 17.49 2.7370 -3 2 1 33.34 1.50 2.6877 3 2 0 33.37 1.53 2.6849 0 2 2 34.88 1.95 2.5725 2 4 0 35.08 8.91 2.5578 1 4 1 35.60 2.42 2.5216 -2 4 1 35.64 13.15 2.5189 2 3 1 35.99 1.21 2.4954 -1 3 2 36.50 30.39 2.4619 -3 3 1 37.09 3.18 2.4238 0 3 2 37.75 2.24 2.3829 -2 3 2 38.82 1.71 2.3196 0 5 1 40.35 1.38 2.2353 3 2 1 40.47 2.64 2.2288 4 0 0 40.51 14.80 2.2266 2 4 1 40.82 2.60 2.2104 -1 4 2 41.13 2.02 2.1947 4 1 0 41.15 1.35 2.1937 2 5 0 41.28 1.40 2.1870 -3 4 1 41.42 2.55 2.1798 -4 2 1 41.78 4.53 2.1619 -2 5 1 41.79 9.67 2.1616 3 4 0 41.82 10.81 2.1601 0 4 2 41.85 1.08 2.1587 2 1 2 42.42 4.82 2.1310 -2 4 2 43.05 13.22 2.1012 4 2 0 43.56 1.89 2.0778 3 3 1 44.57 2.08 2.0330 -4 3 1 44.90 4.84 2.0186 -2 1 3 45.46 1.35 1.9953 -4 2 2 45.83 1.81 1.9798 0 6 1 45.86 4.91 1.9786 0 0 3 45.97 1.46 1.9741 -1 6 1 46.11 1.05 1.9687 4 3 0 46.14 3.48 1.9672 2 5 1 46.42 2.38 1.9560 -1 5 2 46.76 1.57 1.9427 2 3 2 46.84 4.53 1.9398 -3 5 1 47.29 5.20 1.9220 3 5 0 47.32 3.67 1.9209 0 5 2 47.69 9.05 1.9069 -3 1 3 47.87 1.05 1.9004 -2 5 2 48.04 2.16 1.8938 1 6 1 48.45 3.59 1.8789 -2 6 1 48.70 2.00 1.8697 -4 4 1 49.18 2.19 1.8525 -1 3 3 49.39 1.63 1.8452 -5 1 1 49.58 7.74 1.8386 -2 3 3 49.89 1.67 1.8278 4 2 1 50.14 4.68 1.8194 4 4 0 50.63 2.22 1.8029 1 1 3 50.76 3.06 1.7988 2 4 2 51.02 5.13 1.7899 0 3 3 51.50 2.19 1.7745 -3 5 2 51.59 1.50 1.7716 3 2 2 51.78 6.20 1.7654 5 1 0 52.28 1.43 1.7500 1 2 3 52.63 3.67 1.7391 -1 6 2 52.64 2.28 1.7386 4 3 1 52.78 5.10 1.7344 3 5 1 53.42 4.38 1.7152 -2 4 3 53.66 1.48 1.7081 -4 5 1 53.95 2.00 1.6996 -2 6 2 54.16 1.62 1.6936 -4 2 3 54.94 1.62 1.6712 1 3 3 55.00 1.34 1.6695 4 5 0 55.16 1.60 1.6650 1 7 1 55.53 1.64 1.6549 -2 7 1 55.58 1.00 1.6535 2 5 2 56.03 2.54 1.6412 5 3 0 56.23 1.74 1.6358 -5 3 2 56.33 1.26 1.6332 4 4 1 56.76 2.39 1.6219 -4 3 3 57.03 1.07 1.6149 -4 5 2 59.32 2.67 1.5579 -4 6 1 59.36 1.40 1.5569 -1 7 2 59.39 1.67 1.5562 0 5 3 59.60 1.14 1.5512 -2 0 4 60.10 1.19 1.5396 -2 1 4 60.24 1.54 1.5364 5 2 1 60.28 2.08 1.5353 -4 4 3 60.86 1.08 1.5222 4 5 1 62.49 1.72 1.4862 -4 6 2 62.82 3.41 1.4793 1 7 2 62.99 3.09 1.4756 -3 2 4 64.15 1.34 1.4518 -5 5 2 64.43 1.37 1.4462 6 2 0 64.49 2.07 1.4449 -1 3 4 64.84 3.42 1.4380 3 7 1 65.31 1.41 1.4287 -6 3 2 67.56 2.21 1.3865 3 6 2 68.14 2.44 1.3761 1 6 3 69.02 1.74 1.3608 -1 9 1 69.59 1.17 1.3509 6 0 1 69.95 1.78 1.3450 -5 1 4 70.05 1.59 1.3432 6 1 1 71.41 1.52 1.3210 -2 5 4 71.43 1.28 1.3206 -7 1 1 72.50 1.77 1.3037 -4 8 1 74.18 1.35 1.2784 1 4 4 74.95 1.32 1.2671 7 1 0 84.58 1.30 1.1457 5 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.