Alunogen Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070601 Menchetti S, Sabelli C Tschermaks Mineralogische und Petrographische Mitteilungen 21 (1974) 164-178 Alunogen. Its structure and twinning Locality: grotta dell'allume, Vulcano Island, Italy CELL PARAMETERS: 7.4060 26.9000 6.0370 90.050 97.640 91.820 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Al 0.23650 0.09959 0.00330 1.000 0.833 Al 0.21950 0.40121 0.99870 1.000 1.033 S 0.74220 0.06071 0.48660 1.000 1.037 S 0.73180 0.43938 0.48090 1.000 1.309 S 0.13030 0.24739 0.47310 1.000 2.539 O 0.67260 0.03370 0.27810 1.000 2.473 O 0.80590 0.02570 0.66230 1.000 2.429 O 0.59250 0.08860 0.55520 1.000 1.740 O 0.89280 0.09520 0.45120 1.000 1.985 O 0.67520 0.46640 0.27400 1.000 2.464 O 0.80290 0.47440 0.65730 1.000 2.810 O 0.57150 0.41130 0.54380 1.000 2.107 O 0.87280 0.40470 0.44550 1.000 2.608 O 0.26260 0.21770 0.61160 1.000 5.496 O 0.10420 0.22680 0.24750 1.000 4.215 O -0.04380 0.24640 0.55730 1.000 6.173 O 0.20230 0.29830 0.46640 1.000 4.998 O 0.14000 0.03800 0.88300 1.000 1.547 O 0.27680 0.06900 0.28450 1.000 1.560 O 0.47300 0.08190 0.95450 1.000 1.968 O 0.32650 0.16060 0.12580 1.000 2.250 O 0.19670 0.12760 0.71680 1.000 1.649 O -0.00100 0.11490 0.05220 1.000 1.756 O 0.45210 0.42250 0.93640 1.000 2.200 O 0.26870 0.43040 0.28320 1.000 1.866 O 0.12660 0.46320 0.88680 1.000 1.589 O -0.01830 0.38290 0.05490 1.000 1.839 O 0.16650 0.37530 0.71240 1.000 1.936 O 0.31000 0.34190 0.11120 1.000 2.292 O 0.79160 0.17480 0.80230 1.000 4.267 O 0.88420 0.29060 0.94930 1.000 6.716 O 0.64970 0.19670 0.22620 1.000 8.866 O 0.49490 0.28340 0.90450 1.000 6.890 Wa 0.64400 0.29600 0.44400 0.400 9.680 H 0.18000 0.00700 0.85000 1.000 1.000 H 0.01000 0.03300 0.80000 1.000 1.000 H 0.25000 0.02900 0.29000 1.000 1.000 H 0.37000 0.08300 0.35000 1.000 1.000 H 0.52000 0.09000 0.84000 1.000 1.000 H 0.55000 0.06400 0.08000 1.000 1.000 H 0.26000 0.18700 0.16000 1.000 1.000 H 0.45000 0.16600 0.18000 1.000 1.000 H 0.23000 0.16500 0.69000 1.000 1.000 H 0.08000 0.11600 0.62000 1.000 1.000 H -0.04000 0.10800 0.20000 1.000 1.000 H -0.08000 0.13800 0.96000 1.000 1.000 H 0.50000 0.41300 0.79000 1.000 1.000 H 0.52000 0.44400 0.05000 1.000 1.000 H 0.28000 0.46900 0.29000 1.000 1.000 H 0.34000 0.42900 0.40000 1.000 1.000 H 0.18000 0.49500 0.84000 1.000 1.000 H 0.02000 0.47700 0.86000 1.000 1.000 H -0.06000 0.39100 0.20000 1.000 1.000 H -0.06000 0.34700 0.01000 1.000 1.000 H 0.05000 0.38100 0.65000 1.000 1.000 H 0.18000 0.34500 0.66000 1.000 1.000 H 0.27000 0.32600 0.25000 1.000 1.000 H 0.40000 0.32500 0.02000 1.000 1.000 H 0.68000 0.15900 0.68000 1.000 1.000 H 0.85000 0.20300 0.76000 1.000 1.000 H 0.91000 0.27500 0.81000 1.000 1.000 H 0.96000 0.26800 0.06000 1.000 1.000 H 0.72000 0.22000 0.31000 1.000 1.000 H 0.71000 0.19000 0.11000 1.000 1.000 H 0.44000 0.25900 0.82000 1.000 1.000 H 0.63000 0.28700 0.92000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 24 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 3.014813386 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.58 83.45 13.4430 0 2 0 9.87 2.34 8.9620 0 3 0 12.06 21.03 7.3365 1 0 0 12.40 22.20 7.1362 -1 1 0 12.61 24.25 7.0206 1 1 0 13.17 3.15 6.7215 0 4 0 13.56 15.20 6.5288 -1 2 0 13.94 2.97 6.3545 1 2 0 14.81 4.78 5.9833 0 0 1 15.36 1.54 5.7686 -1 3 0 15.86 2.66 5.5895 1 3 0 17.61 2.64 5.0373 -1 4 0 18.09 3.64 4.9046 -1 1 1 18.20 4.72 4.8739 -1 -1 1 18.92 4.03 4.6902 -1 2 1 19.14 1.34 4.6370 -1 -2 1 19.81 76.01 4.4810 0 6 0 19.81 23.99 4.4806 0 -4 1 19.92 16.63 4.4578 0 4 1 20.16 7.03 4.4051 -1 5 0 20.27 93.42 4.3805 -1 3 1 20.36 1.15 4.3613 1 0 1 20.58 86.20 4.3158 -1 -3 1 20.71 3.86 4.2896 1 1 1 20.79 11.11 4.2720 1 5 0 21.27 6.57 4.1766 1 -2 1 21.56 9.98 4.1209 1 2 1 22.05 3.15 4.0312 -1 4 1 22.28 2.33 3.9893 0 5 1 22.47 54.50 3.9574 1 -3 1 22.88 50.83 3.8868 1 3 1 24.07 2.10 3.6974 1 -4 1 24.17 3.51 3.6829 -1 5 1 24.26 33.08 3.6682 2 0 0 24.58 3.85 3.6210 1 4 1 24.60 5.61 3.6192 -1 -5 1 24.60 3.32 3.6190 2 1 0 24.76 13.61 3.5956 0 -6 1 24.89 4.87 3.5779 0 6 1 24.96 6.70 3.5681 -2 2 0 25.37 6.70 3.5103 2 2 0 25.83 18.74 3.4486 -1 7 0 26.01 6.12 3.4258 1 -5 1 26.52 3.04 3.3608 0 8 0 26.54 8.76 3.3587 1 7 0 26.54 2.21 3.3581 -1 6 1 26.61 2.20 3.3500 1 5 1 26.76 9.35 3.3310 -2 0 1 26.88 2.85 3.3164 -2 1 1 27.06 2.91 3.2952 -2 -1 1 27.53 1.12 3.2398 0 -7 1 28.34 3.66 3.1495 -2 3 1 28.84 4.65 3.0958 -2 -3 1 28.86 8.58 3.0933 -1 8 0 29.02 1.68 3.0767 -2 5 0 29.13 10.42 3.0657 -1 7 1 29.59 19.66 3.0189 1 8 0 29.62 13.38 3.0164 -2 4 1 29.64 4.73 3.0141 -1 -7 1 29.87 14.43 2.9917 0 0 2 29.92 7.52 2.9859 2 5 0 30.23 5.35 2.9569 2 0 1 30.26 12.23 2.9538 -2 -4 1 30.32 5.39 2.9483 2 -1 1 30.51 2.58 2.9301 2 1 1 30.58 2.90 2.9238 0 8 1 30.66 3.48 2.9157 1 -7 1 30.78 9.09 2.9053 2 -2 1 31.21 2.45 2.8657 -2 5 1 31.38 2.40 2.8503 1 7 1 31.42 3.14 2.8476 -1 2 2 31.52 8.51 2.8385 -1 -2 2 31.58 2.84 2.8334 0 3 2 31.59 1.64 2.8321 2 -3 1 31.88 1.09 2.8073 -1 8 1 31.98 3.11 2.7989 -2 -5 1 32.02 1.43 2.7947 2 6 0 32.28 4.10 2.7730 -1 3 2 32.41 1.23 2.7620 -1 -8 1 32.43 2.14 2.7605 -1 -3 2 32.70 4.14 2.7384 0 -4 2 32.74 4.68 2.7354 2 -4 1 33.46 2.53 2.6782 0 -9 1 33.47 2.53 2.6771 -1 4 2 34.05 1.02 2.6331 1 8 1 34.19 4.11 2.6227 2 -5 1 34.22 13.63 2.6200 0 -5 2 35.16 1.52 2.5522 1 -3 2 35.48 2.88 2.5299 1 3 2 35.65 2.19 2.5187 -2 8 0 35.94 1.59 2.4986 1 10 0 36.01 8.22 2.4940 0 -6 2 36.05 3.14 2.4913 1 -9 1 36.19 22.65 2.4822 0 6 2 36.24 2.15 2.4788 1 -4 2 36.57 4.01 2.4571 0 -10 1 36.66 2.72 2.4516 1 4 2 36.72 1.20 2.4477 0 10 1 36.75 1.37 2.4455 3 0 0 36.85 5.49 2.4392 2 8 0 36.86 4.02 2.4387 1 9 1 36.89 2.45 2.4363 2 6 1 37.02 1.59 2.4284 3 1 0 37.37 1.52 2.4065 -2 3 2 37.51 3.57 2.3976 -2 8 1 37.82 1.34 2.3787 -3 3 0 37.90 2.47 2.3740 -3 1 1 38.10 3.74 2.3619 -3 -1 1 38.23 1.36 2.3543 0 7 2 38.26 3.20 2.3527 -3 2 1 38.38 1.59 2.3451 -2 4 2 38.55 1.95 2.3353 -2 -8 1 38.66 2.91 2.3292 -3 -2 1 38.84 2.38 2.3185 -2 -4 2 38.91 4.39 2.3145 -3 3 1 38.95 1.42 2.3124 1 -10 1 39.50 2.91 2.2813 -3 -3 1 39.51 1.20 2.2807 2 9 0 39.92 2.93 2.2586 0 11 1 40.01 2.04 2.2536 -3 5 0 40.04 1.79 2.2520 2 -8 1 40.26 1.07 2.2403 0 -8 2 40.98 1.38 2.2025 -2 10 0 41.03 1.44 2.1996 3 5 0 41.49 1.36 2.1763 -3 6 0 41.77 2.28 2.1623 -1 12 0 41.97 1.14 2.1529 3 1 1 43.21 1.95 2.0936 -3 7 0 43.33 1.11 2.0883 2 -4 2 43.68 1.22 2.0722 2 9 1 44.22 1.74 2.0483 -3 7 1 44.56 4.42 2.0334 3 7 0 44.63 1.84 2.0304 -3 0 2 44.68 1.78 2.0282 -3 1 2 44.85 2.18 2.0211 -3 -1 2 45.07 5.55 2.0117 1 -12 1 45.23 1.22 2.0049 0 -10 2 45.86 1.15 1.9787 2 -6 2 45.96 5.59 1.9746 1 12 1 46.12 1.70 1.9681 -3 8 1 46.28 1.10 1.9616 2 10 1 46.65 1.23 1.9468 -1 3 3 46.74 2.06 1.9434 2 6 2 47.27 3.04 1.9229 -3 9 0 47.49 2.93 1.9146 -3 -8 1 47.54 1.15 1.9125 -1 4 3 47.59 3.10 1.9108 2 -11 1 48.28 1.35 1.8851 -3 -5 2 48.36 1.31 1.8822 -2 12 1 48.61 2.55 1.8731 0 -5 3 48.62 1.24 1.8727 -1 14 0 48.78 2.03 1.8668 0 5 3 49.03 2.14 1.8581 2 11 1 49.06 1.62 1.8568 1 1 3 49.44 2.00 1.8434 1 14 0 49.63 1.39 1.8368 -2 -12 1 49.71 1.59 1.8342 -3 -9 1 49.87 5.62 1.8286 1 -3 3 49.97 1.21 1.8252 -4 2 0 50.02 1.15 1.8234 -1 6 3 50.15 6.37 1.8192 1 3 3 50.34 1.52 1.8125 -3 7 2 50.38 1.67 1.8112 1 -11 2 50.75 1.48 1.7991 -4 -2 1 50.81 1.52 1.7970 -4 3 1 51.05 1.21 1.7889 0 12 2 51.26 1.67 1.7823 1 11 2 51.46 2.11 1.7758 -4 -3 1 51.55 2.59 1.7730 -4 4 1 51.85 1.72 1.7633 -2 5 3 52.41 1.90 1.7459 -4 -4 1 53.71 1.42 1.7067 -4 6 1 54.22 3.30 1.6918 -1 13 2 54.46 1.73 1.6847 1 -7 3 54.65 3.36 1.6794 -1 -13 2 55.07 1.97 1.6677 1 7 3 55.15 1.84 1.6655 -4 0 2 55.89 1.26 1.6451 -2 -14 1 55.96 1.40 1.6433 1 -13 2 56.83 1.06 1.6200 0 -16 1 56.92 1.47 1.6177 1 13 2 57.00 1.11 1.6156 0 16 1 57.69 1.15 1.5979 0 10 3 58.01 1.27 1.5900 2 14 1 58.01 2.46 1.5900 1 -9 3 58.32 1.78 1.5823 -4 -8 1 58.75 2.17 1.5716 1 9 3 61.11 1.09 1.5164 -2 16 1 62.05 1.45 1.4958 0 0 4 62.82 1.21 1.4791 2 -16 1 63.45 1.40 1.4660 -3 13 2 63.85 1.07 1.4578 3 -11 2 65.13 1.10 1.4323 -3 -13 2 65.23 1.05 1.4302 -5 5 1 65.68 1.24 1.4215 3 11 2 65.94 1.62 1.4167 0 6 4 66.18 1.17 1.4121 4 10 1 70.30 1.08 1.3391 -5 -5 2 74.31 1.08 1.2764 -1 19 2 75.88 1.29 1.2538 -2 16 3 76.92 1.33 1.2395 -2 -16 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.