Ottemannite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070203 Kniep R, Mootz D, Severin U, Wunderlich H Acta Crystallographica B38 (1982) 2022-2023 Structure of tin(II) tin(IV) trisulphide, a redetermination Locality: synthetic CELL PARAMETERS: 8.8300 3.7603 13.9570 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Sn 0.16494 0.25000 0.05195 1.000 0.895 Sn 0.48509 0.75000 0.16936 1.000 1.398 S -0.01953 0.75000 0.10640 1.000 0.895 S 0.33879 0.75000 -0.00476 1.000 0.975 S 0.28631 0.25000 0.21246 1.000 1.137 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 3 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 46.29246095 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.86 1.06 7.4620 1 0 1 12.68 16.41 6.9785 0 0 2 16.19 64.13 5.4751 1 0 2 20.11 6.07 4.4150 2 0 0 21.59 73.35 4.1160 1 0 3 23.85 28.25 3.7310 2 0 2 24.52 9.45 3.6308 0 1 1 26.54 31.18 3.3580 1 1 1 27.49 8.43 3.2451 1 0 4 27.86 22.61 3.2025 2 0 3 28.80 45.13 3.0996 1 1 2 30.57 5.27 2.9245 0 1 3 31.05 20.62 2.8800 3 0 1 31.24 41.82 2.8627 2 1 0 31.91 100.00 2.8043 2 1 1 32.71 26.27 2.7375 2 0 4 33.67 24.30 2.6616 1 0 5 33.84 40.00 2.6485 2 1 2 36.11 3.31 2.4873 3 0 3 36.58 7.61 2.4567 1 1 4 36.87 5.76 2.4381 2 1 3 38.14 15.82 2.3594 2 0 5 38.71 2.96 2.3262 0 0 6 40.09 14.14 2.2494 1 0 6 40.24 50.69 2.2413 0 1 5 40.77 1.68 2.2132 2 1 4 40.88 2.23 2.2075 4 0 0 41.41 2.50 2.1804 4 0 1 42.97 13.95 2.1047 4 0 2 43.63 2.46 2.0746 3 1 3 44.00 7.60 2.0580 2 0 6 45.38 1.06 1.9986 2 1 5 45.48 8.22 1.9944 4 0 3 46.70 5.12 1.9449 1 0 7 47.07 63.21 1.9306 3 1 4 47.08 7.36 1.9304 1 1 6 47.78 1.01 1.9037 4 1 0 48.25 13.09 1.8862 4 1 1 48.41 26.93 1.8801 0 2 0 48.82 4.54 1.8655 4 0 4 49.64 19.41 1.8366 4 1 2 50.21 2.29 1.8171 2 0 7 51.23 2.47 1.7832 3 1 5 51.38 5.24 1.7782 1 2 2 51.90 6.26 1.7619 4 1 3 52.45 3.46 1.7446 0 0 8 52.88 1.24 1.7315 4 0 5 53.01 11.94 1.7275 1 1 7 53.59 10.80 1.7102 1 2 3 54.66 5.09 1.6790 2 2 2 54.94 3.03 1.6712 4 1 4 55.67 5.18 1.6510 5 0 3 56.01 1.72 1.6419 3 1 6 56.22 8.93 1.6361 2 1 7 56.57 2.21 1.6268 1 2 4 56.78 5.17 1.6214 2 2 3 57.56 2.30 1.6012 4 0 6 58.08 3.48 1.5881 5 1 1 58.58 7.06 1.5757 5 0 4 58.64 6.18 1.5744 3 2 1 59.31 3.32 1.5581 5 1 2 59.32 10.98 1.5578 1 1 8 59.66 7.16 1.5498 2 2 4 60.27 6.96 1.5356 1 2 5 62.20 3.16 1.4924 5 0 5 62.33 1.96 1.4898 2 1 8 62.80 2.19 1.4797 4 0 7 63.18 6.95 1.4717 6 0 0 63.24 6.06 1.4704 2 2 5 63.57 1.86 1.4636 6 0 1 63.64 1.04 1.4622 0 2 6 64.61 5.73 1.4426 1 2 6 64.74 1.35 1.4400 6 0 2 65.56 1.08 1.4239 4 2 1 66.02 2.63 1.4151 1 1 9 66.71 6.13 1.4022 4 2 2 67.47 3.41 1.3881 2 2 6 68.10 4.46 1.3769 4 1 7 68.37 13.60 1.3720 3 0 9 68.60 4.05 1.3681 4 2 3 68.84 1.22 1.3639 6 1 1 69.54 2.57 1.3518 1 2 7 71.20 2.42 1.3243 4 2 4 71.81 2.12 1.3146 6 1 3 72.32 1.34 1.3066 2 2 7 73.11 4.33 1.2943 1 1 10 74.14 2.04 1.2789 0 2 8 74.37 1.15 1.2756 6 1 4 75.73 1.67 1.2559 1 0 11 75.83 1.65 1.2545 2 1 10 76.84 3.25 1.2406 5 2 3 77.17 1.19 1.2361 1 3 1 77.61 8.29 1.2302 6 1 5 78.24 1.80 1.2218 1 3 2 78.45 1.47 1.2191 4 2 6 79.34 4.97 1.2077 5 2 4 79.49 2.04 1.2058 2 3 0 79.84 4.64 1.2013 2 3 1 80.66 3.41 1.1912 1 1 11 80.91 2.31 1.1882 2 3 2 81.69 1.97 1.1787 7 1 2 81.70 3.82 1.1786 5 1 8 82.53 2.42 1.1689 5 2 5 83.06 1.69 1.1628 4 2 7 83.40 5.47 1.1589 6 2 0 83.45 1.27 1.1583 7 1 3 83.75 1.46 1.1549 6 2 1 84.79 4.15 1.1434 0 3 5 84.81 1.19 1.1432 6 2 2 86.46 1.29 1.1256 4 1 10 86.54 1.72 1.1247 2 0 12 87.68 6.23 1.1131 5 1 9 88.15 12.15 1.1083 3 2 9 89.06 1.08 1.0993 7 1 5 89.51 7.35 1.0950 3 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.