Scorodite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R050465 Kitahama K, Kiriyama R, Yoshihisa B Acta Crystallographica B31 (1975) 322-324 Refinement of the crystal structure of scorodite CELL PARAMETERS: 10.32270 8.951087 10.03570 90.00000 90.00000 90.00000 SPACE GROUP: Pbca X-RAY WAVELENGTH: 1.541838 2-THETA INTENSITY D-SPACING H K L 15.87 98.18 5.6082 1 1 1 17.25 8.07 5.1614 2 0 0 17.74 32.49 5.0178 0 0 2 19.74 6.67 4.5129 1 0 2 19.90 17.38 4.4755 0 2 0 19.92 87.18 4.4713 2 1 0 21.81 11.74 4.0875 0 2 1 21.82 14.66 4.0842 2 1 1 22.12 5.10 4.0297 1 1 2 23.47 26.63 3.8004 1 2 1 26.42 6.54 3.3813 2 2 0 26.76 12.67 3.3382 2 1 2 28.14 100.00 3.1778 1 2 2 29.25 59.44 3.0589 3 1 1 29.85 40.32 2.9984 1 1 3 32.54 9.40 2.7561 1 3 1 33.17 5.19 2.7051 3 1 2 33.50 14.35 2.6795 0 2 3 33.51 17.41 2.6785 2 1 3 34.64 34.18 2.5935 1 2 3 34.78 12.16 2.5831 2 3 0 34.81 30.07 2.5807 4 0 0 35.84 13.38 2.5089 0 0 4 35.95 26.32 2.5016 2 3 1 36.28 2.40 2.4797 4 1 0 36.92 1.58 2.4379 1 0 4 37.88 2.37 2.3781 2 2 3 38.92 16.75 2.3168 3 1 3 39.30 3.59 2.2950 4 0 2 40.00 4.09 2.2565 2 0 4 40.35 2.03 2.2378 0 4 0 40.39 4.22 2.2356 4 2 0 40.63 1.76 2.2230 4 1 2 41.08 2.47 2.1994 3 3 1 41.31 1.83 2.1880 2 1 4 41.38 5.12 2.1841 0 4 1 41.42 2.56 2.1821 4 2 1 41.53 4.19 2.1766 1 3 3 42.26 5.57 2.1409 1 2 4 42.34 1.61 2.1368 1 4 1 42.82 8.33 2.1141 3 2 3 44.15 5.64 2.0531 2 4 0 44.36 1.34 2.0437 0 4 2 44.40 2.96 2.0421 4 2 2 45.11 5.67 2.0114 2 4 1 45.27 11.70 2.0048 1 4 2 45.58 3.51 1.9921 4 1 3 45.94 3.48 1.9772 3 1 4 46.05 1.04 1.9725 5 1 1 46.57 7.66 1.9519 4 3 0 47.28 1.37 1.9242 1 1 5 47.49 1.56 1.9160 4 3 1 47.67 3.76 1.9093 5 0 2 48.24 1.74 1.8879 1 3 4 48.81 3.17 1.8672 5 1 2 49.05 1.66 1.8588 4 2 3 49.50 8.80 1.8428 5 2 1 49.83 6.56 1.8311 2 1 5 50.66 1.08 1.8032 1 2 5 50.76 7.50 1.7997 2 3 4 50.79 4.02 1.7989 4 0 4 52.08 5.45 1.7572 3 4 2 52.11 7.83 1.7561 5 2 2 52.32 1.06 1.7498 2 4 3 53.16 2.18 1.7240 5 1 3 53.28 2.26 1.7205 6 0 0 54.33 5.23 1.6895 6 1 0 54.46 2.55 1.6859 4 3 3 54.92 2.85 1.6726 0 0 6 55.02 2.52 1.6700 0 4 4 55.05 3.42 1.6691 4 2 4 55.09 1.79 1.6678 2 5 1 55.12 5.71 1.6672 4 4 1 55.23 13.13 1.6641 1 5 2 55.70 3.22 1.6511 1 0 6 55.79 8.05 1.6486 1 4 4 55.96 6.46 1.6441 1 3 5 56.28 8.26 1.6354 5 2 3 56.72 3.74 1.6237 1 1 6 56.99 1.77 1.6167 3 2 5 57.41 4.31 1.6059 6 2 0 57.53 1.08 1.6028 2 5 2 57.55 2.14 1.6022 4 4 2 57.59 3.90 1.6012 6 1 2 57.87 1.06 1.5942 5 0 4 58.24 11.80 1.5849 2 3 5 58.90 1.33 1.5686 3 5 1 58.99 3.79 1.5666 2 1 6 59.25 4.71 1.5601 4 1 5 59.72 4.60 1.5490 1 2 6 60.08 2.14 1.5406 4 3 4 61.24 14.22 1.5141 3 5 2 61.25 2.19 1.5139 5 3 3 61.45 1.18 1.5094 2 5 3 61.68 2.34 1.5043 3 0 6 61.80 2.21 1.5018 5 2 4 61.92 4.68 1.4990 3 3 5 62.15 4.67 1.4942 0 4 5 62.25 1.65 1.4918 0 6 0 62.64 2.04 1.4835 3 1 6 62.87 1.78 1.4788 1 4 5 63.01 5.45 1.4756 0 6 1 63.08 8.73 1.4743 6 3 1 63.24 1.20 1.4709 4 5 0 63.73 2.15 1.4608 1 6 1 64.14 5.14 1.4524 5 4 2 64.53 1.73 1.4446 1 3 6 64.61 1.35 1.4430 1 5 4 64.76 6.34 1.4400 7 1 1 65.74 1.33 1.4209 5 1 5 65.84 1.96 1.4189 6 0 4 66.65 3.96 1.4036 4 0 6 66.71 1.63 1.4025 1 1 7 66.71 2.41 1.4024 2 5 4 67.84 1.26 1.3819 5 4 3 68.47 2.01 1.3705 3 4 5 68.77 1.20 1.3653 0 2 7 68.78 4.25 1.3652 2 1 7 68.85 1.40 1.3639 6 4 0 69.51 2.20 1.3525 6 2 4 69.57 2.51 1.3515 6 4 1 69.62 1.32 1.3508 1 6 3 69.72 2.24 1.3490 7 2 2 70.14 3.85 1.3419 3 5 4 70.60 4.69 1.3343 7 1 3 71.45 1.59 1.3205 3 6 2 72.17 4.31 1.3092 3 1 7 72.78 4.11 1.2996 5 0 6 72.86 3.38 1.2984 5 4 4 73.19 1.78 1.2934 2 5 5 73.21 1.55 1.2931 4 4 5 73.24 1.13 1.2926 6 1 5 73.31 1.37 1.2916 4 6 0 74.01 5.51 1.2810 4 6 1 74.19 1.51 1.2784 7 3 2 74.67 1.28 1.2713 7 0 4 74.97 2.58 1.2669 8 1 1 76.30 3.88 1.2481 5 2 6 76.80 3.43 1.2412 2 7 0 77.49 3.49 1.2318 2 7 1 79.18 3.74 1.2097 3 3 7 79.32 1.09 1.2079 0 2 8 79.33 1.43 1.2078 2 1 8 79.41 1.89 1.2068 4 2 7 79.91 1.14 1.2005 5 6 1 80.03 1.03 1.1990 1 4 7 80.16 2.31 1.1973 0 6 5 80.22 1.39 1.1966 6 3 5 80.81 1.42 1.1894 1 6 5 80.87 1.53 1.1887 6 1 6 81.91 1.65 1.1762 8 3 1 82.79 2.12 1.1658 3 7 2 84.03 1.33 1.1517 3 5 6 86.21 1.04 1.1281 6 4 5 87.72 2.48 1.1125 2 7 4 87.97 2.72 1.1100 7 5 2 89.57 1.80 1.0943 0 4 8 89.59 2.04 1.0940 4 2 8 89.59 2.04 1.0940 4 2 8 XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.