Voltaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060237 Mereiter K Tschermaks Mineralogische und Petrographische Mitteilungen 18 (1972) 185-202 Die kristallstruktur des voltaits, K2Fe2+5Fe3+3Al[SO4]12*18H2O CELL PARAMETERS: 27.1890 27.1890 27.1890 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 WAVELENGTHS: 1.540562 1.544390 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 24 +/- 24 +/- 24 MAX. ABS. INTENSITY / VOLUME**2: 10.44426113 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.19 / 9.22 36.08 / 18.04 9.6128 2 2 0 11.26 / 11.29 20.24 / 10.12 7.8488 2 2 2 13.01 / 13.05 30.00 / 15.00 6.7972 4 0 0 15.96 / 16.00 73.75 / 36.87 5.5499 4 2 2 18.44 / 18.49 1.31 / 0.65 4.8064 4 4 0 20.64 / 20.70 2.15 / 1.08 4.2990 6 2 0 21.66 / 21.72 11.17 / 5.59 4.0989 6 2 2 22.64 / 22.70 3.46 / 1.73 3.9244 4 4 4 24.48 / 24.54 20.31 / 10.15 3.6333 6 4 2 25.14 / 25.20 77.50 / 38.75 3.5397 7 3 1 26.20 / 26.27 100.00 / 50.00 3.3986 8 0 0 27.82 / 27.89 15.11 / 7.56 3.2043 8 2 2 28.41 / 28.48 24.50 / 12.25 3.1395 7 5 1 29.36 / 29.43 41.78 / 20.89 3.0398 8 4 0 29.92 / 29.99 5.13 / 2.57 2.9844 7 5 3 30.82 / 30.90 2.43 / 1.21 2.8984 6 6 4 31.36 / 31.44 35.39 / 17.70 2.8502 9 3 1 32.23 / 32.31 6.59 / 3.29 2.7750 8 4 4 34.08 / 34.17 10.87 / 5.44 2.6285 9 5 1 34.25 / 34.33 8.56 / 4.28 2.6163 6 6 6 35.37 / 35.46 13.33 / 6.66 2.5354 9 5 3 35.53 / 35.62 1.62 / 0.81 2.5244 8 6 4 36.16 / 36.25 5.61 / 2.80 2.4820 10 4 2 37.39 / 37.49 10.66 / 5.33 2.4032 8 8 0 37.99 / 38.09 1.92 / 0.96 2.3665 8 8 2 39.03 / 39.13 5.60 / 2.80 2.3061 9 7 3 39.17 / 39.27 1.94 / 0.97 2.2979 10 6 2 39.75 / 39.85 1.16 / 0.58 2.2657 8 8 4 39.75 / 39.85 12.26 / 6.13 2.2657 12 0 0 40.18 / 40.28 3.52 / 1.76 2.2425 11 5 1 41.31 / 41.41 5.59 / 2.79 2.1839 11 5 3 41.31 / 41.41 10.01 / 5.01 2.1839 9 7 5 42.55 / 42.66 2.02 / 1.01 2.1231 12 4 2 42.55 / 42.66 2.88 / 1.44 2.1231 8 8 6 43.49 / 43.60 24.99 / 12.50 2.0792 11 7 1 44.15 / 44.27 5.00 / 2.50 2.0494 12 4 4 44.55 / 44.66 1.34 / 0.67 2.0322 13 3 1 44.55 / 44.66 1.28 / 0.64 2.0322 11 7 3 44.68 / 44.80 2.49 / 1.25 2.0265 10 8 4 45.20 / 45.32 5.10 / 2.55 2.0044 12 6 2 46.23 / 46.35 2.14 / 1.07 1.9622 8 8 8 46.74 / 46.86 1.15 / 0.57 1.9421 12 6 4 47.24 / 47.36 2.32 / 1.16 1.9226 14 2 0 47.74 / 47.86 5.76 / 2.88 1.9036 14 2 2 48.23 / 48.36 6.47 / 3.23 1.8852 12 8 0 48.72 / 48.85 4.06 / 2.03 1.8673 12 8 2 50.18 / 50.31 6.20 / 3.10 1.8166 12 8 4 50.53 / 50.67 2.06 / 1.03 1.8046 13 7 3 51.48 / 51.62 7.31 / 3.66 1.7736 15 3 1 51.60 / 51.74 1.02 / 0.51 1.7699 10 10 6 52.53 / 52.67 1.39 / 0.69 1.7406 12 8 6 52.99 / 53.14 1.42 / 0.71 1.7265 12 10 2 52.99 / 53.14 1.59 / 0.79 1.7265 14 6 4 53.34 / 53.48 3.61 / 1.81 1.7162 13 9 1 53.34 / 53.48 1.57 / 0.78 1.7162 11 9 7 53.91 / 54.05 1.55 / 0.78 1.6993 16 0 0 54.82 / 54.96 3.91 / 1.96 1.6734 14 8 2 54.82 / 54.96 1.65 / 0.83 1.6734 10 10 8 55.26 / 55.41 5.40 / 2.70 1.6608 14 6 6 55.71 / 55.86 1.34 / 0.67 1.6486 16 4 0 56.60 / 56.75 2.65 / 1.32 1.6249 12 10 6 56.93 / 57.08 1.28 / 0.64 1.6162 15 7 3 57.47 / 57.63 1.68 / 0.84 1.6021 12 12 0 57.47 / 57.63 16.91 / 8.45 1.6021 16 4 4 57.91 / 58.07 3.41 / 1.71 1.5911 12 12 2 58.67 / 58.83 1.43 / 0.72 1.5724 13 11 3 58.67 / 58.83 3.72 / 1.86 1.5724 17 3 1 58.77 / 58.93 4.59 / 2.30 1.5698 14 10 2 59.20 / 59.36 2.36 / 1.18 1.5594 12 12 4 59.63 / 59.79 3.03 / 1.51 1.5492 12 10 8 60.37 / 60.54 1.30 / 0.65 1.5319 13 11 5 60.37 / 60.54 4.46 / 2.23 1.5319 17 5 1 60.37 / 60.54 1.81 / 0.91 1.5319 15 9 3 60.90 / 61.07 1.61 / 0.81 1.5199 16 8 0 61.32 / 61.49 1.04 / 0.52 1.5105 12 12 6 61.32 / 61.49 2.16 / 1.08 1.5105 14 8 8 62.16 / 62.33 1.99 / 0.99 1.4922 14 10 6 62.57 / 62.74 2.52 / 1.26 1.4833 16 8 4 62.88 / 63.06 1.47 / 0.74 1.4767 17 7 1 63.40 / 63.57 1.51 / 0.75 1.4659 18 4 2 63.71 / 63.88 2.27 / 1.14 1.4596 15 11 1 64.22 / 64.40 4.17 / 2.09 1.4492 12 12 8 64.63 / 64.81 1.68 / 0.84 1.4410 16 8 6 65.03 / 65.21 1.70 / 0.85 1.4330 18 6 0 65.34 / 65.52 5.48 / 2.74 1.4271 17 7 5 65.44 / 65.62 1.49 / 0.74 1.4251 18 6 2 66.64 / 66.83 1.98 / 0.99 1.4022 14 12 6 68.54 / 68.73 1.01 / 0.51 1.3680 17 9 5 68.54 / 68.73 3.15 / 1.58 1.3680 15 13 1 69.03 / 69.22 1.47 / 0.74 1.3594 16 12 0 70.60 / 70.80 6.33 / 3.16 1.3331 16 12 4 70.60 / 70.80 1.11 / 0.56 1.3331 20 4 0 71.37 / 71.58 1.81 / 0.90 1.3204 18 8 6 74.07 / 74.29 1.02 / 0.51 1.2789 18 8 8 74.45 / 74.67 1.58 / 0.79 1.2732 16 10 10 74.74 / 74.96 1.14 / 0.57 1.2691 17 13 1 79.27 / 79.51 1.57 / 0.79 1.2075 19 11 5 80.11 / 80.35 1.28 / 0.64 1.1969 16 14 8 80.86 / 81.10 1.24 / 0.62 1.1878 18 14 2 81.23 / 81.48 1.49 / 0.75 1.1832 16 16 4 82.25 / 82.50 1.49 / 0.74 1.1711 19 13 3 82.72 / 82.97 1.92 / 0.96 1.1657 20 12 0 82.72 / 82.97 1.72 / 0.86 1.1657 16 12 12 83.74 / 83.99 1.12 / 0.56 1.1541 19 13 5 88.62 / 88.90 4.77 / 2.39 1.1027 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.