Jasmundite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R060805 Dent Glasser L S, Lee C K Acta Crystallographica B37 (1981) 803-806 The structure of jasmundite, Ca22(SiO4)8O4S2 Locality: Ettringer Feld lava flow, Bellerberg volcano, Mayen, Eifel, Germany CELL PARAMETERS: 10.4600 10.4600 8.7980 90.000 90.000 90.000 SPACE GROUP: I-4m2 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.24370 0.00000 0.19600 1.000 1.130 Ca 0.25830 0.00000 0.79110 1.000 1.140 Ca 0.50000 0.00000 0.00320 1.000 0.790 Ca 0.50000 0.50000 0.00000 1.000 0.550 Si 0.21160 0.21160 0.50000 1.000 0.460 O 0.14460 0.14570 0.35230 1.000 0.780 O 0.36480 0.17950 0.50620 1.000 0.680 O 0.00000 0.50000 0.25000 1.000 2.400 O 0.00000 0.50000 0.75000 1.000 0.700 S 0.00000 0.00000 0.00000 1.000 1.360 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 24.91582928 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.97 1.51 7.3963 1 1 0 13.15 2.30 6.7330 1 0 1 20.19 1.57 4.3990 0 0 2 21.51 4.70 4.1303 2 1 1 26.96 2.89 3.3077 3 1 0 27.52 24.92 3.2414 3 0 1 31.61 100.00 2.8308 2 2 2 31.69 2.23 2.8238 1 0 3 32.50 10.75 2.7552 3 2 1 33.91 5.60 2.6437 3 1 2 34.29 24.26 2.6150 4 0 0 36.15 5.33 2.4847 2 1 3 36.87 3.47 2.4376 4 1 1 38.49 8.86 2.3389 4 2 0 40.11 2.85 2.2478 4 0 2 40.18 5.35 2.2443 3 0 3 41.04 8.92 2.1995 0 0 4 42.90 1.98 2.1083 1 1 4 43.84 3.27 2.0652 4 2 2 43.90 3.12 2.0625 3 2 3 44.52 2.86 2.0353 5 0 1 47.38 8.86 1.9187 4 1 3 48.13 2.87 1.8904 2 2 4 49.28 21.52 1.8491 4 4 0 52.49 4.38 1.7433 6 0 0 52.75 1.53 1.7352 1 0 5 53.83 8.41 1.7031 5 0 3 54.52 10.30 1.6832 4 0 4 55.57 1.65 1.6539 6 2 0 55.82 3.79 1.6469 2 1 5 56.03 1.41 1.6413 3 3 4 56.81 1.56 1.6207 6 0 2 56.86 6.86 1.6194 5 2 3 57.52 2.12 1.6023 4 2 4 58.78 2.75 1.5709 3 0 5 59.73 14.87 1.5481 6 2 2 61.65 4.15 1.5045 3 2 5 62.62 2.66 1.4834 6 1 3 63.44 2.64 1.4663 0 0 6 64.44 1.36 1.4459 4 1 5 65.39 1.49 1.4271 5 4 3 65.87 2.62 1.4180 7 2 1 66.00 2.80 1.4154 4 4 4 66.71 1.01 1.4021 5 5 2 67.36 1.09 1.3902 5 3 4 69.85 1.40 1.3466 4 3 5 72.03 1.33 1.3110 7 3 2 72.26 3.00 1.3075 8 0 0 73.83 1.14 1.2835 7 4 1 76.31 1.03 1.2479 1 0 7 78.47 1.03 1.2188 8 2 2 79.08 1.15 1.2109 6 4 4 81.00 2.75 1.1870 6 6 2 82.48 3.10 1.1695 8 4 0 82.69 1.23 1.1670 6 3 5 82.87 1.20 1.1650 7 3 4 84.29 1.53 1.1489 4 4 6 85.19 1.62 1.1390 7 0 5 87.69 2.60 1.1129 7 2 5 89.11 1.11 1.0988 8 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.