Voltaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130079 Mereiter K Tschermaks Mineralogische und Petrographische Mitteilungen 18 (1972) 185-202 Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O _database_code_amcsd 0015642 CELL PARAMETERS: 27.2750 27.2750 27.2750 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Fd3c ATOM X Y Z OCCUPANCY ISO(B) K 0.25000 0.25000 0.25000 1.000 2.420 Fe 0.00000 0.00000 0.00000 1.000 0.770 Fe 0.25000 0.10260 -0.10260 0.833 1.000 Fe 0.25000 0.10260 -0.10260 0.167 1.000 Al 0.12500 0.12500 0.12500 1.000 0.750 S 0.23718 0.27548 0.11810 1.000 0.850 O 0.24978 0.24675 0.07345 1.000 1.290 O 0.22387 0.32574 0.10382 1.000 1.860 O 0.19490 0.25353 0.14252 1.000 2.430 O 0.27934 0.27529 0.15144 1.000 1.900 Ow 0.18041 0.42171 0.12172 1.000 1.840 Wa 0.08957 0.14629 0.07076 0.250 1.590 Wa 0.06896 0.08872 0.10406 0.250 1.840 H 0.14900 0.31900 0.07100 1.000 2.850 H 0.10400 0.30500 0.07900 1.000 2.850 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 25 +/- 25 +/- 25 MAX. ABS. INTENSITY / VOLUME**2: 10.32262758 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.17 36.01 9.6432 2 2 0 11.24 20.20 7.8736 2 2 2 12.98 29.95 6.8187 4 0 0 15.92 73.63 5.5675 4 2 2 18.40 1.31 4.8216 4 4 0 20.60 2.15 4.3126 6 2 0 21.61 11.16 4.1119 6 2 2 22.59 3.47 3.9368 4 4 4 24.42 20.30 3.6448 6 4 2 25.08 77.50 3.5509 7 3 1 26.14 100.00 3.4094 8 0 0 27.75 15.12 3.2144 8 2 2 28.34 24.52 3.1494 7 5 1 29.29 41.82 3.0494 8 4 0 29.84 5.14 2.9938 7 5 3 30.75 2.43 2.9075 6 6 4 31.28 35.42 2.8592 9 3 1 32.15 6.59 2.7837 8 4 4 34.00 10.87 2.6368 9 5 1 34.16 8.57 2.6245 6 6 6 35.29 13.37 2.5434 9 5 3 35.45 1.63 2.5324 8 6 4 36.07 5.62 2.4899 10 4 2 37.30 10.66 2.4108 8 8 0 37.90 1.93 2.3740 8 8 2 38.93 5.59 2.3134 9 7 3 39.08 1.94 2.3052 10 6 2 39.65 1.16 2.2729 8 8 4 39.65 12.29 2.2729 12 0 0 40.08 3.53 2.2496 11 5 1 41.21 5.60 2.1908 11 5 3 41.21 10.02 2.1908 9 7 5 42.44 2.03 2.1298 12 4 2 42.44 2.89 2.1298 8 8 6 43.38 25.08 2.0858 11 7 1 44.05 5.02 2.0559 12 4 4 44.44 1.34 2.0386 13 3 1 44.44 1.29 2.0386 11 7 3 44.57 2.50 2.0330 10 8 4 45.09 5.12 2.0107 12 6 2 46.11 2.14 1.9684 8 8 8 46.62 1.15 1.9482 12 6 4 47.12 2.33 1.9286 14 2 0 47.62 5.79 1.9096 14 2 2 48.11 6.49 1.8912 12 8 0 48.60 4.07 1.8733 12 8 2 50.05 6.23 1.8224 12 8 4 50.41 2.06 1.8103 13 7 3 51.35 7.34 1.7792 15 3 1 51.47 1.02 1.7755 10 10 6 52.40 1.39 1.7461 12 8 6 52.86 1.59 1.7320 14 6 4 52.86 1.43 1.7320 12 10 2 53.20 3.63 1.7216 13 9 1 53.20 1.57 1.7216 11 9 7 53.77 1.56 1.7047 16 0 0 54.68 3.93 1.6787 14 8 2 54.68 1.66 1.6787 10 10 8 55.12 5.43 1.6661 14 6 6 55.57 1.34 1.6538 16 4 0 56.45 2.66 1.6300 12 10 6 56.78 1.28 1.6213 15 7 3 57.33 1.69 1.6072 12 12 0 57.33 16.97 1.6072 16 4 4 57.76 3.43 1.5961 12 12 2 58.52 1.44 1.5774 13 11 3 58.52 3.73 1.5774 17 3 1 58.62 4.61 1.5747 14 10 2 59.05 2.37 1.5643 12 12 4 59.48 3.04 1.5541 12 10 8 60.22 4.47 1.5368 17 5 1 60.22 1.31 1.5368 13 11 5 60.22 1.82 1.5368 15 9 3 60.74 1.62 1.5247 16 8 0 61.16 2.17 1.5153 14 8 8 61.16 1.04 1.5153 12 12 6 62.00 1.99 1.4969 14 10 6 62.41 2.53 1.4880 16 8 4 62.72 1.48 1.4814 17 7 1 63.23 1.52 1.4706 18 4 2 63.54 2.28 1.4642 15 11 1 64.05 4.19 1.4538 12 12 8 64.46 1.68 1.4456 16 8 6 64.86 1.70 1.4375 18 6 0 65.17 5.51 1.4316 17 7 5 65.27 1.49 1.4296 18 6 2 66.47 1.99 1.4066 14 12 6 68.35 1.02 1.3724 17 9 5 68.35 3.17 1.3724 15 13 1 68.85 1.48 1.3637 16 12 0 70.41 1.12 1.3373 20 4 0 70.41 6.35 1.3373 16 12 4 71.18 1.81 1.3246 18 8 6 73.87 1.03 1.2829 18 8 8 74.25 1.58 1.2773 16 10 10 74.54 1.14 1.2731 17 13 1 79.05 1.58 1.2113 19 11 5 79.89 1.29 1.2007 16 14 8 80.63 1.25 1.1915 18 14 2 81.00 1.50 1.1870 16 16 4 82.02 1.49 1.1748 19 13 3 82.48 1.72 1.1694 16 12 12 82.48 1.92 1.1694 20 12 0 83.50 1.12 1.1578 19 13 5 88.36 4.78 1.1061 24 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.