Bartonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070178 Evans H T, Clark J R American Mineralogist 66 (1981) 376-384 The crystal structure of bartonite, a potassium iron sulfide, and its relationship to pentlandite and djerfisherite CELL PARAMETERS: 10.4470 10.4470 20.6150 90.000 90.000 90.000 SPACE GROUP: I4/mmm ATOM X Y Z OCCUPANCY ISO(B) K 0.29960 0.00000 0.00000 0.920 0.279 K 0.00000 0.00000 0.15390 1.000 0.234 Fe 0.12990 0.36870 0.18410 0.841 0.137 Fe 0.36880 0.36880 0.06590 0.864 0.134 S 0.23070 0.23070 0.11590 1.000 0.155 S 0.00000 0.24950 0.25100 1.000 0.150 S 0.25060 0.50000 0.00000 1.000 0.145 S 0.00000 0.50000 0.12370 1.000 0.150 S 0.00000 0.00000 0.37260 1.000 0.171 S 0.00000 0.00000 0.00000 0.925 0.263 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 22.44040806 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.58 20.88 10.3075 0 0 2 9.49 68.41 9.3187 1 0 1 11.98 14.11 7.3871 1 1 0 14.75 60.80 6.0044 1 1 2 15.43 7.67 5.7411 1 0 3 23.19 5.62 3.8351 1 0 5 25.93 3.97 3.4358 0 0 6 25.95 14.85 3.4337 3 0 1 26.99 9.68 3.3036 3 1 0 28.37 35.72 3.1460 3 1 2 28.65 15.28 3.1154 1 1 6 28.74 5.55 3.1062 3 0 3 28.88 1.57 3.0914 2 1 5 29.76 100.00 3.0022 2 2 4 31.16 2.99 2.8705 2 0 6 31.17 3.75 2.8693 3 2 1 31.56 8.79 2.8345 1 0 7 35.46 3.94 2.5317 4 0 2 35.70 6.65 2.5148 4 1 1 37.55 19.57 2.3950 3 3 2 37.78 44.19 2.3814 3 1 6 40.10 2.12 2.2487 3 0 7 40.31 1.20 2.2374 1 0 9 41.85 1.53 2.1587 4 1 5 43.53 3.25 2.0792 4 0 6 43.54 2.50 2.0788 5 0 1 43.54 6.22 2.0788 4 3 1 43.83 1.75 2.0654 3 2 7 44.59 2.50 2.0319 3 1 8 45.12 9.95 2.0095 5 1 2 45.31 3.85 2.0015 3 3 6 45.69 4.81 1.9856 1 1 10 47.04 1.25 1.9318 4 2 6 47.05 1.27 1.9314 5 2 1 47.33 3.55 1.9207 4 1 7 47.51 3.38 1.9137 3 0 9 48.87 4.36 1.8637 4 3 5 48.87 1.30 1.8637 5 0 5 49.35 49.12 1.8468 4 4 0 49.70 93.88 1.8343 4 0 8 50.19 2.08 1.8178 4 4 2 51.32 2.25 1.7803 3 3 8 51.79 4.33 1.7652 5 3 2 51.96 5.37 1.7597 5 1 6 52.31 3.53 1.7489 3 1 10 52.56 1.91 1.7412 6 0 0 53.33 1.14 1.7179 0 0 12 53.79 4.08 1.7041 4 3 7 53.96 3.81 1.6992 4 1 9 56.59 1.02 1.6265 5 4 1 57.46 1.69 1.6037 5 1 8 58.06 2.47 1.5886 5 3 6 58.11 1.85 1.5874 5 4 3 58.19 1.14 1.5854 6 1 5 58.38 1.38 1.5807 3 3 10 58.69 16.73 1.5730 6 2 4 59.33 7.70 1.5577 2 2 12 59.52 1.13 1.5531 6 0 6 59.53 1.91 1.5529 6 3 1 60.77 1.19 1.5242 3 1 12 61.80 1.07 1.5011 4 4 8 62.38 1.50 1.4885 7 0 1 62.77 1.22 1.4804 5 2 9 63.62 4.94 1.4625 7 1 2 64.53 2.72 1.4441 1 1 14 64.58 2.06 1.4432 3 0 13 65.17 1.18 1.4315 7 2 1 66.65 1.80 1.4033 7 0 5 68.39 1.62 1.3718 7 3 0 69.08 2.61 1.3598 7 3 2 69.22 2.34 1.3573 7 1 6 69.51 2.19 1.3523 5 3 10 69.95 2.43 1.3449 3 1 14 72.36 12.51 1.3059 8 0 0 73.18 1.42 1.2932 8 1 1 73.50 5.75 1.2884 0 0 16 74.48 7.94 1.2740 7 3 6 75.18 3.82 1.2638 3 3 14 75.25 1.55 1.2628 6 4 8 75.60 1.12 1.2578 4 4 12 79.46 1.65 1.2061 7 5 2 79.88 1.62 1.2009 7 1 10 80.15 2.50 1.1975 6 6 4 80.29 1.52 1.1957 5 1 14 80.70 4.64 1.1907 6 2 12 81.08 1.05 1.1861 7 4 7 84.07 1.01 1.1513 4 4 14 84.64 2.82 1.1450 7 5 6 84.91 2.13 1.1420 7 3 10 85.32 2.72 1.1376 5 3 14 86.24 2.14 1.1278 7 4 9 88.39 1.18 1.1059 8 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.