Botryogen Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070362 Suesse P Naturwissenschaften 54 (1967) 139-139 Die kristallstruktur des botryogens Locality: Quetena, Chile CELL PARAMETERS: 10.4970 17.8690 7.1192 90.000 110.194 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.800 Fe 0.00000 0.00000 0.50000 1.000 0.800 Zn 0.40800 0.18300 0.34900 0.470 0.800 Mn 0.40800 0.18300 0.34900 0.250 0.800 Mg 0.40800 0.18300 0.34900 0.200 0.800 Fe 0.40800 0.18300 0.34900 0.080 0.800 S 0.09400 0.13800 0.27900 1.000 0.800 S 0.70800 0.06900 0.88300 1.000 0.800 O 0.01000 0.10500 0.11900 1.000 0.800 O 0.21600 0.16500 0.23000 1.000 0.800 O 0.11500 0.08100 0.42800 1.000 0.800 O 0.02100 0.19800 0.35300 1.000 0.800 O 0.74000 0.11600 0.74200 1.000 0.800 O 0.81100 0.01000 0.92500 1.000 0.800 O 0.71100 0.11200 0.04800 1.000 0.800 O 0.58300 0.03500 0.82300 1.000 0.800 OH 0.01400 0.03000 0.75000 1.000 0.800 Wa 0.45000 0.11300 0.11900 1.000 0.800 Wa 0.60300 0.20600 0.46700 1.000 0.800 Wa 0.33600 0.24800 0.56100 1.000 0.800 Wa 0.83000 0.06700 0.42000 1.000 0.800 Wa 0.91600 0.22200 0.68100 1.000 0.800 Wa 0.20800 0.16200 0.82200 1.000 0.800 Wa 0.41400 0.08800 0.52800 1.000 0.800 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 16 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 8.313550051 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.90 19.59 8.9345 0 2 0 10.25 100.00 8.6274 1 1 0 13.20 77.92 6.7094 -1 0 1 13.38 2.98 6.6182 1 2 0 14.10 5.61 6.2812 -1 1 1 16.52 8.13 5.3650 -1 2 1 16.57 29.67 5.3508 0 2 1 17.40 40.84 5.0971 1 3 0 18.01 14.93 4.9259 2 0 0 18.44 15.78 4.8117 1 0 1 18.69 2.40 4.7487 2 1 0 18.99 17.00 4.6743 -2 1 1 19.10 10.87 4.6462 1 1 1 19.93 31.80 4.4543 -1 3 1 19.97 15.71 4.4461 0 3 1 20.59 4.55 4.3137 2 2 0 20.86 4.30 4.2577 -2 2 1 20.97 7.50 4.2364 1 2 1 21.85 40.15 4.0685 1 4 0 23.44 10.28 3.7960 2 3 0 23.96 21.41 3.7137 0 4 1 25.52 9.02 3.4909 -1 1 2 25.77 10.18 3.4573 -3 0 1 26.53 5.68 3.3596 1 5 0 26.94 11.57 3.3091 2 4 0 26.96 4.80 3.3068 -1 2 2 27.15 6.94 3.2839 0 1 2 27.16 3.53 3.2836 -2 4 1 27.24 3.88 3.2738 1 4 1 27.62 7.41 3.2298 3 1 0 27.80 25.41 3.2089 2 2 1 28.29 2.10 3.1542 -1 5 1 28.32 6.34 3.1513 0 5 1 28.42 2.73 3.1406 -2 2 2 28.52 13.63 3.1292 0 2 2 28.97 30.90 3.0823 3 2 0 29.23 57.27 3.0555 -1 3 2 29.88 1.15 2.9901 -3 3 1 30.00 1.27 2.9782 0 6 0 30.01 1.78 2.9778 2 3 1 30.58 25.79 2.9230 -2 3 2 30.68 1.31 2.9138 0 3 2 30.91 2.02 2.8927 2 5 0 31.10 4.09 2.8758 3 3 0 31.10 4.77 2.8756 -2 5 1 31.17 1.10 2.8690 1 5 1 31.38 2.60 2.8508 1 6 0 32.15 11.91 2.7839 -1 4 2 32.71 2.46 2.7379 1 2 2 32.75 6.92 2.7341 -3 4 1 32.90 2.13 2.7221 -1 6 1 32.93 2.93 2.7202 0 6 1 33.49 10.26 2.6754 0 4 2 33.88 2.59 2.6459 3 4 0 34.34 6.07 2.6118 3 0 1 34.45 2.33 2.6030 -3 3 2 34.56 7.52 2.5956 -4 1 1 35.21 5.55 2.5486 2 6 0 35.38 4.10 2.5369 -2 6 1 35.82 13.38 2.5069 3 2 1 36.15 4.39 2.4848 -3 5 1 36.36 7.55 2.4711 1 7 0 36.84 3.16 2.4399 4 1 0 37.18 3.95 2.4181 3 5 0 37.38 2.28 2.4059 2 0 2 37.46 3.67 2.4009 -4 3 1 37.60 2.21 2.3920 3 3 1 37.70 3.40 2.3859 -1 7 1 37.72 7.28 2.3846 0 7 1 37.89 10.60 2.3744 4 2 0 38.76 1.26 2.3231 2 2 2 39.45 3.13 2.2841 -1 6 2 39.53 2.42 2.2798 -2 2 3 39.59 1.96 2.2765 -1 2 3 39.92 1.21 2.2582 -2 7 1 40.20 7.75 2.2432 -4 3 2 40.25 5.93 2.2407 1 5 2 40.50 13.23 2.2272 -2 6 2 40.58 2.01 2.2231 0 6 2 40.66 3.50 2.2191 -3 1 3 40.91 3.18 2.2061 3 6 0 41.45 2.63 2.1783 1 8 0 41.80 1.61 2.1611 0 2 3 42.46 1.23 2.1288 -4 4 2 42.76 2.19 2.1148 -4 5 1 43.38 1.78 2.0861 0 3 3 43.40 2.81 2.0852 -2 4 3 43.45 1.36 2.0827 -1 4 3 43.46 1.15 2.0821 -5 1 1 43.63 2.52 2.0746 4 1 1 43.75 1.46 2.0689 1 6 2 44.10 1.61 2.0536 -3 7 1 44.54 1.44 2.0343 2 8 0 44.55 4.00 2.0339 4 2 1 44.60 1.74 2.0315 -2 7 2 44.68 13.72 2.0284 0 7 2 44.68 1.93 2.0280 4 5 0 44.71 1.84 2.0271 1 0 3 44.91 2.03 2.0185 -5 1 2 45.19 1.88 2.0065 3 1 2 45.23 1.01 2.0047 -4 5 2 45.35 1.41 1.9998 -3 4 3 46.12 2.90 1.9681 -2 5 3 46.17 2.10 1.9660 -1 5 3 46.23 4.76 1.9637 3 6 1 46.36 5.56 1.9585 5 1 0 46.67 2.65 1.9463 1 9 0 47.12 2.91 1.9289 -4 3 3 47.27 1.92 1.9228 -5 3 2 47.49 5.87 1.9144 -3 7 2 47.63 3.78 1.9092 1 7 2 47.93 1.49 1.8980 4 6 0 48.09 1.33 1.8920 -1 8 2 48.14 2.57 1.8902 0 5 3 48.45 4.73 1.8788 -4 6 2 48.52 1.16 1.8761 -3 8 1 49.27 2.86 1.8493 -5 4 2 49.29 8.13 1.8486 -2 6 3 49.54 2.03 1.8400 3 4 2 49.62 2.43 1.8371 -2 9 1 49.84 2.35 1.8295 -4 7 1 51.12 1.63 1.7869 0 10 0 51.61 1.38 1.7710 -2 1 4 51.85 2.37 1.7632 1 5 3 52.02 3.78 1.7580 3 5 2 52.42 7.10 1.7455 -2 2 4 52.44 1.68 1.7450 -3 1 4 52.56 5.05 1.7411 -1 1 4 52.78 2.58 1.7344 5 0 1 52.91 1.29 1.7306 -1 7 3 52.91 2.09 1.7305 2 3 3 53.05 1.07 1.7263 5 1 1 53.08 9.15 1.7255 5 5 0 53.24 1.72 1.7206 -6 1 2 53.55 1.25 1.7112 4 1 2 53.64 1.11 1.7086 -2 9 2 53.67 1.15 1.7077 -6 2 1 53.70 1.76 1.7068 0 9 2 53.75 1.04 1.7053 -2 3 4 53.97 2.01 1.6990 3 9 0 54.34 2.28 1.6882 4 2 2 54.55 1.45 1.6822 -3 7 3 54.64 4.11 1.6798 2 10 0 54.69 1.43 1.6783 -5 6 2 54.76 1.49 1.6764 2 4 3 54.78 1.41 1.6757 1 6 3 55.15 1.28 1.6653 5 3 1 55.54 2.28 1.6546 4 8 0 55.58 2.17 1.6534 -2 4 4 56.18 2.62 1.6372 -3 9 2 56.19 2.14 1.6369 2 8 2 56.49 1.55 1.6290 -1 4 4 57.03 2.90 1.6149 6 2 0 57.14 1.08 1.6121 -6 4 2 57.88 2.44 1.5930 -4 7 3 58.18 1.47 1.5856 2 10 1 58.53 2.11 1.5771 -2 10 2 58.58 2.58 1.5757 0 10 2 58.65 1.63 1.5742 -3 5 4 58.76 2.76 1.5713 -1 5 4 58.80 2.79 1.5703 -4 4 4 59.05 1.08 1.5643 -6 5 1 59.83 1.53 1.5457 4 9 0 60.03 2.77 1.5412 6 4 0 60.07 1.65 1.5401 -2 11 1 60.45 1.01 1.5313 2 9 2 60.57 1.71 1.5286 -5 8 1 61.08 1.51 1.5173 -5 3 4 61.36 1.23 1.5110 -3 6 4 61.80 1.17 1.5011 1 8 3 62.34 3.64 1.4895 -7 1 2 62.89 1.01 1.4778 -1 11 2 63.58 2.40 1.4633 3 5 3 64.58 1.23 1.4431 -1 7 4 64.66 3.52 1.4415 -5 9 1 64.72 2.29 1.4403 -7 3 1 65.27 1.69 1.4295 -7 1 3 65.72 1.53 1.4208 -3 0 5 65.77 2.61 1.4199 -5 9 2 66.05 1.77 1.4145 1 11 2 66.23 2.38 1.4112 5 4 2 66.24 1.00 1.4110 -5 8 3 66.66 2.62 1.4030 7 1 0 67.81 1.03 1.3820 -3 3 5 68.11 1.32 1.3766 -6 4 4 68.55 1.20 1.3689 2 4 4 68.66 2.47 1.3671 -6 8 2 68.93 2.23 1.3623 4 8 2 68.98 1.82 1.3614 1 13 0 69.00 1.23 1.3610 -2 12 2 69.06 1.18 1.3601 0 12 2 69.17 2.06 1.3581 3 7 3 70.02 1.05 1.3438 -4 10 3 70.38 2.15 1.3377 0 8 4 70.42 1.16 1.3370 2 9 3 70.76 1.41 1.3314 1 7 4 70.84 1.07 1.3302 -4 4 5 71.83 1.31 1.3143 -3 9 4 72.36 1.26 1.3059 6 0 2 72.64 1.32 1.3015 -6 6 4 73.17 2.79 1.2934 -7 3 4 73.26 1.21 1.2921 -7 6 3 73.69 1.33 1.2856 4 6 3 73.70 2.49 1.2855 3 3 4 75.91 2.52 1.2534 5 11 0 80.04 1.02 1.1988 -3 8 5 82.69 1.07 1.1670 2 3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.