Krausite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110211 Effenberger H, Pertlik F, Zemann J American Mineralogist 71 (1986) 202-205 Refinement of the crystal structure of krausite: a mineral with an interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond _database_code_amcsd 0001008 CELL PARAMETERS: 7.8900 5.1290 8.9860 90.000 102.850 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) K 0.57460 0.25000 0.21500 1.000 1.621 Fe 0.08960 0.25000 0.22780 1.000 1.129 S 0.66530 0.25000 0.65310 1.000 1.311 O 0.73990 0.25000 0.51910 1.000 2.097 O 0.47940 0.25000 0.62100 1.000 2.350 O 0.72870 0.01790 0.74990 1.000 1.671 S 0.15540 0.25000 0.88170 1.000 0.975 O 0.06190 0.25000 0.00620 1.000 1.284 O 0.34140 0.25000 0.93540 1.000 1.924 O 0.10140 0.01670 0.78610 1.000 1.539 O 0.10350 0.25000 0.45540 1.000 2.119 H 0.14500 0.36800 0.48800 1.000 0.700 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 4 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 12.30513389 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.10 4.28 8.7610 0 0 1 11.50 33.93 7.6924 1 0 0 13.52 55.59 6.5473 -1 0 1 20.06 5.27 4.4263 0 1 1 20.27 51.48 4.3805 0 0 2 20.82 7.69 4.2674 1 1 0 20.99 35.17 4.2328 -1 0 2 22.01 6.93 4.0376 -1 1 1 23.10 3.00 3.8511 -2 0 1 24.30 54.27 3.6627 1 1 1 25.54 15.09 3.4876 1 0 2 26.76 4.25 3.3310 0 1 2 27.32 19.14 3.2646 -1 1 2 28.99 16.12 3.0796 -2 1 1 29.02 100.00 3.0771 2 1 0 30.22 15.99 2.9571 -1 0 3 30.61 4.77 2.9203 0 0 3 31.01 5.59 2.8840 1 1 2 32.45 28.35 2.7595 -2 1 2 32.51 13.49 2.7541 2 1 1 34.17 2.75 2.6238 -2 0 3 34.18 3.77 2.6232 -3 0 1 34.28 1.26 2.6161 2 0 2 34.99 35.58 2.5645 0 2 0 35.03 2.44 2.5618 -1 1 3 35.37 36.30 2.5378 0 1 3 37.67 1.29 2.3879 -1 2 1 38.63 3.16 2.3305 2 1 2 39.28 11.08 2.2935 3 1 0 40.23 2.45 2.2419 -1 0 4 41.16 1.40 2.1933 -1 2 2 41.22 5.40 2.1902 0 0 4 41.37 5.51 2.1824 -3 0 3 42.34 12.12 2.1345 -2 2 1 42.36 2.87 2.1337 2 2 0 43.82 7.34 2.0661 1 2 2 44.95 5.46 2.0167 2 2 1 45.01 10.10 2.0143 0 1 4 45.15 1.03 2.0082 -3 1 3 45.51 1.82 1.9930 1 0 4 46.01 3.02 1.9725 -4 0 1 46.41 3.17 1.9564 -2 1 4 46.53 4.10 1.9519 2 1 3 47.27 2.99 1.9231 4 0 0 48.32 1.98 1.8837 3 1 2 49.51 3.28 1.8410 -4 1 1 49.71 7.59 1.8340 -2 2 3 49.72 2.23 1.8338 -3 2 1 49.79 6.64 1.8313 2 2 2 50.64 2.94 1.8027 -4 1 2 50.70 1.89 1.8007 4 1 0 50.82 7.86 1.7966 4 0 1 51.66 2.63 1.7695 -3 1 4 52.20 1.42 1.7522 0 0 5 52.34 10.55 1.7479 -2 0 5 52.47 1.58 1.7438 2 0 4 53.17 3.36 1.7227 3 2 1 53.97 4.47 1.6989 -4 1 3 54.70 1.37 1.6780 0 3 1 55.41 5.76 1.6581 0 1 5 56.46 4.88 1.6297 2 2 3 56.64 3.78 1.6251 1 3 1 58.67 1.41 1.5737 1 2 4 59.05 2.75 1.5644 -5 0 2 59.09 3.19 1.5635 -4 2 1 59.14 6.93 1.5623 2 3 0 59.26 1.11 1.5593 -4 1 4 60.09 1.44 1.5398 -4 2 2 60.14 2.48 1.5386 4 2 0 60.14 2.36 1.5385 5 0 0 61.16 2.60 1.5154 -2 3 2 61.20 1.37 1.5145 2 3 1 63.00 6.13 1.4754 0 3 3 63.19 6.21 1.4714 4 2 1 64.52 11.15 1.4443 -2 2 5 64.63 4.16 1.4422 3 2 3 64.64 6.48 1.4420 2 2 4 64.89 2.33 1.4369 -1 1 6 65.87 1.32 1.4180 2 1 5 66.22 5.91 1.4112 -4 1 5 66.59 1.21 1.4044 0 1 6 68.35 1.48 1.3725 -3 2 5 69.78 2.14 1.3477 0 3 4 72.00 1.05 1.3116 -6 0 2 73.92 5.32 1.2823 0 4 0 74.74 3.69 1.2702 -6 1 1 74.83 1.46 1.2688 -5 1 5 74.92 5.09 1.2675 4 1 4 76.04 1.20 1.2516 0 0 7 76.90 1.16 1.2398 -4 3 3 77.45 2.26 1.2324 -6 0 4 77.58 1.28 1.2306 0 4 2 78.10 2.05 1.2237 0 3 5 78.72 1.47 1.2156 5 1 3 80.26 2.07 1.1961 6 1 1 82.61 1.31 1.1680 -4 2 6 82.82 1.20 1.1656 -6 0 5 84.53 1.28 1.1462 -1 2 7 84.99 2.39 1.1412 2 2 6 86.40 1.19 1.1262 -1 3 6 87.61 1.93 1.1137 -4 3 5 87.90 1.05 1.1108 -6 2 4 89.49 1.55 1.0951 -2 1 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.