Hannebachite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060572 Schropfer L Zeitschrift fur Anorganische und Allgemeine Chemie 401 (1973) 1-14 Strukturelle untersuchungen an CaSO3*1/2H2O Locality: synthetic CELL PARAMETERS: 6.4640 9.7650 10.6500 90.000 90.000 90.000 SPACE GROUP: Pbna ATOM X Y Z OCCUPANCY ISO(B) Ca 0.51340 0.13180 0.14590 1.000 0.766 S 0.16910 0.38470 0.12870 1.000 0.850 O 0.36650 0.40080 0.05170 1.000 1.895 O 0.21010 0.26070 0.20990 1.000 1.605 O 0.18110 0.50670 0.21470 1.000 1.816 Ow 0.25620 0.25000 0.50000 1.000 1.842 H 0.34250 0.29340 0.56260 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 11.07806806 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.04 38.90 5.5258 1 0 1 16.65 15.53 5.3250 0 0 2 18.45 21.99 4.8092 1 1 1 23.48 99.20 3.7881 1 1 2 27.60 1.77 3.2320 2 0 0 28.39 100.00 3.1443 1 2 2 28.69 3.69 3.1116 1 0 3 29.10 7.34 3.0683 2 1 0 30.14 25.76 2.9647 1 1 3 30.31 13.69 2.9484 2 1 1 31.15 4.56 2.8713 0 2 3 31.91 27.36 2.8046 1 3 1 33.66 8.84 2.6625 0 0 4 33.71 7.59 2.6585 2 1 2 34.17 1.78 2.6240 1 2 3 34.32 50.61 2.6127 2 2 1 35.17 6.21 2.5517 1 3 2 36.82 10.06 2.4413 0 4 0 38.79 1.01 2.3214 2 1 3 40.09 1.34 2.2492 1 3 3 40.39 8.95 2.2330 1 4 1 40.66 1.76 2.2192 0 4 2 41.06 13.67 2.1982 1 2 4 42.10 9.08 2.1465 2 2 3 42.82 10.87 2.1119 3 0 1 44.07 8.43 2.0550 2 0 4 45.07 2.13 2.0115 0 4 3 45.08 4.67 2.0110 2 1 4 46.52 3.91 1.9523 0 2 5 46.63 11.95 1.9480 2 4 0 47.18 1.36 1.9264 2 3 3 47.33 6.59 1.9207 1 4 3 48.04 1.33 1.8941 2 2 4 49.29 1.45 1.8486 3 2 2 49.48 23.92 1.8419 3 0 3 49.85 3.45 1.8294 2 4 2 50.42 3.96 1.8100 3 1 3 50.74 24.49 1.7994 0 4 4 51.48 1.51 1.7750 0 0 6 51.83 3.73 1.7640 1 5 2 52.28 1.75 1.7497 2 1 5 52.67 6.34 1.7377 2 3 4 53.32 2.61 1.7182 1 3 5 54.95 13.63 1.6711 2 2 5 57.01 11.87 1.6153 1 2 6 57.72 4.20 1.5972 3 4 1 58.54 4.93 1.5767 4 1 1 59.41 1.06 1.5558 2 0 6 60.51 1.03 1.5300 1 5 4 61.02 6.52 1.5185 4 2 1 61.18 1.83 1.5150 1 3 6 61.26 8.62 1.5132 1 6 2 62.74 1.51 1.4810 1 0 7 63.24 8.26 1.4704 3 4 3 64.72 4.61 1.4403 2 6 1 64.96 1.03 1.4356 0 4 6 66.38 2.87 1.4083 4 2 3 69.20 1.36 1.3576 1 6 4 69.50 1.09 1.3526 1 7 1 69.77 1.83 1.3480 1 3 7 69.93 1.61 1.3452 2 6 3 70.22 1.00 1.3403 4 3 3 71.78 1.89 1.3150 2 5 5 71.97 1.65 1.3120 2 4 6 73.58 1.85 1.2872 1 5 6 73.59 3.02 1.2871 3 4 5 74.55 1.36 1.2729 1 7 3 74.58 1.42 1.2724 5 1 1 75.46 1.95 1.2597 1 2 8 76.53 2.50 1.2449 4 2 5 76.68 2.23 1.2428 3 0 7 78.33 3.22 1.2206 0 8 0 78.64 4.70 1.2167 5 2 2 79.76 1.05 1.2023 4 4 4 79.89 3.50 1.2007 2 6 5 80.17 1.06 1.1972 4 3 5 81.63 2.67 1.1794 1 6 6 82.54 1.31 1.1688 0 4 8 84.07 1.46 1.1513 2 3 8 85.09 2.16 1.1401 4 6 1 88.02 1.12 1.1096 0 8 4 88.22 7.24 1.1076 3 4 7 88.66 1.02 1.1032 3 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.