Potassium alum Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R60528 Nyburg S C, Steed J, Aleksovska S, Petrusevski V M Acta Crystallographica B56 (2000) 204-209 Structure of the alums. I. On the sulfate group disorder in the alpha-alums Locality: synthetic Sample: T = 173 K CELL PARAMETERS: 12.1510 12.1510 12.1510 90.000 90.000 90.000 SPACE GROUP: Pa3 ATOM X Y Z OCCUPANCY ISO(B) K 0.50000 0.50000 0.50000 1.000 2.140 Al 0.00000 0.00000 0.00000 1.000 1.026 S 0.30610 0.30610 0.30610 1.000 1.184 O 0.23606 0.23606 0.23606 0.787 2.321 O 0.37460 0.37460 0.37460 0.213 1.784 O 0.26302 0.41979 0.30624 0.787 1.895 O 0.28080 0.20000 0.36140 0.213 1.461 O 0.15173 0.02080 -0.01985 1.000 1.508 O 0.04692 0.13071 0.30399 1.000 1.832 H 0.17500 0.03650 -0.07260 1.000 2.685 H 0.19820 0.02620 0.03400 1.000 3.790 H 0.10400 0.15500 0.30000 1.000 3.474 H 0.00090 0.18210 0.29140 1.000 3.316 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: 7.452470911 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.62 8.78 7.0154 1 1 1 16.31 28.57 5.4341 2 1 0 17.88 12.95 4.9606 2 1 1 20.68 100.00 4.2960 2 2 0 21.94 44.55 4.0503 2 2 1 24.29 6.66 3.6637 3 1 1 26.45 2.63 3.3701 3 0 2 27.46 20.62 3.2475 3 2 1 27.46 36.27 3.2475 3 1 2 29.40 26.70 3.0378 4 0 0 30.33 11.81 2.9471 4 1 0 30.33 4.47 2.9471 3 2 2 31.23 12.01 2.8640 4 1 1 32.11 32.84 2.7876 3 3 1 32.97 13.45 2.7170 4 2 0 33.80 7.62 2.6516 4 1 2 34.62 8.35 2.5906 3 3 2 36.22 6.76 2.4803 4 2 2 37.75 1.03 2.3830 4 1 3 37.75 4.17 2.3830 4 3 1 38.50 8.67 2.3385 3 3 3 39.96 2.32 2.2564 4 3 2 39.96 2.12 2.2564 4 2 3 40.67 1.21 2.2185 5 2 1 40.67 3.87 2.2185 5 1 2 42.07 2.26 2.1480 4 4 0 42.75 4.73 2.1152 4 4 1 42.75 1.29 2.1152 5 2 2 43.42 1.79 2.0839 4 3 3 44.09 1.46 2.0539 5 1 3 44.75 7.47 2.0252 6 0 0 45.40 6.52 1.9976 6 1 0 46.05 2.22 1.9712 6 1 1 46.05 6.49 1.9712 5 3 2 47.31 13.51 1.9212 6 0 2 47.31 5.86 1.9212 6 2 0 47.94 1.47 1.8977 6 1 2 48.56 1.77 1.8749 5 1 4 49.17 6.59 1.8530 5 3 3 49.78 3.48 1.8318 6 2 2 50.38 1.95 1.8114 5 4 2 50.38 1.12 1.8114 5 2 4 50.97 2.91 1.7916 6 3 1 53.88 2.12 1.7015 7 1 1 54.45 4.11 1.6850 6 4 0 55.02 1.05 1.6691 6 4 1 56.69 3.69 1.6237 6 4 2 56.69 4.03 1.6237 6 2 4 57.24 4.91 1.6094 7 2 2 59.94 1.64 1.5432 6 5 1 62.05 1.75 1.4957 7 1 4 63.09 3.87 1.4735 8 0 2 63.09 2.35 1.4735 8 2 0 65.14 3.54 1.4320 6 6 0 66.16 1.24 1.4125 7 4 3 67.16 1.12 1.3938 6 6 2 69.15 1.27 1.3585 8 0 4 69.64 3.06 1.3501 8 4 1 71.11 1.10 1.3258 8 2 4 71.60 1.95 1.3180 7 0 6 73.05 2.23 1.2953 6 6 4 73.53 1.23 1.2880 9 2 2 76.87 1.46 1.2402 8 4 4 80.63 3.68 1.1915 8 6 2 80.63 1.36 1.1915 8 2 6 86.67 1.13 1.1234 10 4 1 88.98 1.63 1.1001 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.