Tschermigite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040134 Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A Zeitschrift fur Kristallographie 157 (1981) 147-166 X-ray and neutron diffraction study of alums: II. The crystal structure of methylammonium aluminium alum III. The crystal structure of ammonium aluminium alum Note: Neutron data CELL PARAMETERS: 12.1614 12.1614 12.1614 90.000 90.000 90.000 SPACE GROUP: Pa3 ATOM X Y Z OCCUPANCY ISO(B) N 0.50700 0.50700 0.50700 0.500 1.620 H 0.43890 0.43890 0.43890 0.500 10.730 H 0.43750 0.49690 0.53140 0.500 8.070 Al 0.00000 0.00000 0.00000 1.000 1.920 S 0.31110 0.31110 0.31110 1.000 4.020 O 0.23850 0.23850 0.23850 0.831 5.690 O 0.38310 0.38310 0.38310 0.169 9.650 O 0.31370 0.26400 0.41990 0.831 3.590 O 0.21050 0.35560 0.28230 0.169 11.330 Ow 0.01770 0.98290 0.15300 1.000 2.380 Ow 0.04420 0.13670 0.29900 1.000 3.180 H 0.02750 0.04320 0.20590 1.000 3.700 H 0.04290 0.91710 0.18740 1.000 3.280 H 0.99580 0.19650 0.28340 1.000 4.860 H 0.11820 0.16760 0.29370 1.000 6.190 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 4.186880470 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.61 50.11 7.0214 1 1 1 14.57 6.70 6.0807 2 0 0 16.30 57.35 5.4387 2 1 0 17.87 31.88 4.9649 2 1 1 20.66 97.21 4.2997 2 2 0 21.93 72.17 4.0538 2 2 1 24.27 36.54 3.6668 3 1 1 26.42 1.92 3.3730 3 0 2 27.44 28.66 3.2503 3 2 1 27.44 71.34 3.2503 3 1 2 29.38 33.07 3.0403 4 0 0 30.30 16.71 2.9496 4 1 0 30.30 3.92 2.9496 3 2 2 31.20 16.23 2.8665 4 1 1 32.08 33.38 2.7900 3 3 1 32.94 4.84 2.7194 4 0 2 32.94 16.97 2.7194 4 2 0 33.77 1.60 2.6538 4 2 1 33.77 12.23 2.6538 4 1 2 34.59 13.72 2.5928 3 3 2 36.18 2.55 2.4824 4 2 2 37.72 5.59 2.3850 4 3 1 38.46 7.67 2.3405 3 3 3 38.46 2.15 2.3405 5 1 1 39.92 3.91 2.2583 4 3 2 39.92 1.18 2.2583 4 2 3 40.63 5.27 2.2204 5 1 2 42.71 7.13 2.1170 4 4 1 43.39 3.14 2.0857 4 3 3 44.05 8.95 2.0557 5 1 3 44.71 10.06 2.0269 6 0 0 45.36 7.18 1.9993 6 1 0 46.00 3.06 1.9728 6 1 1 46.00 6.97 1.9728 5 3 2 47.27 15.38 1.9229 6 0 2 47.27 3.03 1.9229 6 2 0 47.89 1.85 1.8993 6 1 2 48.51 1.09 1.8765 5 1 4 49.12 4.90 1.8546 5 3 3 49.73 1.22 1.8334 6 2 2 50.33 3.27 1.8129 5 4 2 50.33 1.59 1.8129 5 2 4 50.93 4.68 1.7931 6 3 1 53.26 2.61 1.7199 5 4 3 53.83 7.64 1.7029 7 1 1 54.40 4.30 1.6865 6 4 0 54.97 1.34 1.6705 6 4 1 56.64 2.75 1.6251 6 4 2 56.64 3.62 1.6251 6 2 4 57.19 5.90 1.6108 7 2 2 58.28 2.08 1.5833 7 3 1 58.28 1.60 1.5833 5 5 3 59.89 1.10 1.5445 6 5 1 61.99 1.56 1.4970 7 1 4 63.03 3.02 1.4748 8 0 2 63.03 2.11 1.4748 8 2 0 63.55 1.28 1.4641 7 2 4 65.08 3.77 1.4332 6 6 0 66.09 1.62 1.4137 7 4 3 66.59 2.18 1.4043 7 1 5 69.08 1.09 1.3597 8 0 4 69.57 3.05 1.3513 8 4 1 71.53 1.47 1.3191 7 0 6 72.98 1.32 1.2964 6 6 4 78.21 1.01 1.2223 7 7 1 80.55 2.91 1.1925 8 6 2 88.88 1.04 1.1010 9 4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.