Anilite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060514 Koto K, Morimoto N Acta Crystallographica B26 (1970) 915-924 The crystal structure of anilite _database_code_amcsd 0009376 CELL PARAMETERS: 7.8890 7.8360 11.0190 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Cu 0.48320 0.75000 0.09420 1.000 0.940 Cu 0.42580 0.25000 0.33350 1.000 0.770 Cu 0.47900 0.75000 0.35450 1.000 0.740 Cu 0.23710 0.43030 0.15530 1.000 1.350 Cu 0.17700 0.47670 0.41860 1.000 1.520 S 0.24600 0.25000 0.98730 1.000 0.250 S 0.78500 0.25000 0.98410 1.000 0.410 S 0.99880 0.99800 0.26110 1.000 0.310 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 29.35654692 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.81 7.59 6.4145 1 0 1 13.87 2.97 6.3859 0 1 1 22.54 2.53 3.9445 2 0 0 22.72 13.51 3.9134 1 1 2 26.56 45.57 3.3559 2 1 1 26.66 24.22 3.3436 1 2 1 26.77 21.69 3.3298 1 0 3 26.81 13.27 3.3258 0 1 3 27.82 36.19 3.2073 2 0 2 27.94 10.46 3.1930 0 2 2 29.14 3.28 3.0646 1 1 3 30.11 1.32 2.9682 2 1 2 32.20 55.27 2.7798 2 2 0 32.50 19.36 2.7548 0 0 4 33.24 39.45 2.6953 2 2 1 33.33 10.49 2.6881 2 0 3 34.49 27.64 2.6008 1 0 4 35.08 3.62 2.5578 3 0 1 35.30 18.90 2.5426 2 1 3 35.31 29.46 2.5416 0 3 1 35.38 22.96 2.5373 1 2 3 36.97 8.55 2.4316 3 1 1 37.17 3.18 2.4191 1 3 1 37.91 21.52 2.3732 3 0 2 39.87 4.95 2.2612 1 3 2 40.71 19.35 2.2165 2 2 3 41.46 6.22 2.1778 2 3 0 41.68 47.42 2.1668 1 2 4 42.19 17.71 2.1418 3 2 1 42.30 6.60 2.1365 2 3 1 42.47 22.00 2.1286 0 3 3 42.59 8.51 2.1225 1 0 5 42.62 3.42 2.1215 0 1 5 43.89 9.08 2.0628 3 1 3 44.06 23.63 2.0551 1 3 3 46.02 21.28 1.9722 4 0 0 46.35 38.06 1.9590 0 4 0 46.41 100.00 1.9567 2 2 4 46.79 16.86 1.9414 4 0 1 47.24 4.41 1.9239 2 0 5 47.82 15.13 1.9021 3 0 4 48.30 2.98 1.8844 4 1 1 48.50 10.01 1.8769 3 2 3 48.74 6.19 1.8684 2 1 5 48.80 3.46 1.8663 1 2 5 49.06 1.20 1.8569 4 0 2 49.30 7.07 1.8485 3 1 4 49.45 2.06 1.8430 1 3 4 50.51 1.79 1.8068 4 1 2 50.80 11.14 1.7973 1 4 2 52.13 5.27 1.7545 2 4 0 52.68 8.98 1.7376 4 0 3 54.06 4.18 1.6964 4 1 3 54.31 2.14 1.6891 3 0 5 54.33 4.03 1.6885 1 4 3 54.48 1.05 1.6844 0 3 5 54.70 16.09 1.6780 4 2 2 54.92 15.73 1.6718 2 4 2 55.17 3.74 1.6649 2 0 6 55.24 11.15 1.6629 0 2 6 55.54 2.97 1.6545 3 3 3 55.81 2.16 1.6472 1 3 5 56.51 2.29 1.6285 2 1 6 56.56 1.04 1.6271 1 2 6 58.07 2.19 1.5884 4 2 3 58.28 1.77 1.5832 2 4 3 58.65 2.34 1.5740 4 3 0 59.31 13.64 1.5581 4 3 1 59.43 1.25 1.5553 3 4 1 59.58 1.34 1.5516 0 5 1 59.61 9.92 1.5511 3 2 5 59.69 1.13 1.5491 2 3 5 59.92 9.57 1.5437 1 0 7 59.94 1.47 1.5433 0 1 7 61.09 2.67 1.5168 5 0 2 61.19 1.29 1.5146 1 1 7 61.25 1.52 1.5134 4 3 2 62.79 3.51 1.4799 2 4 4 64.40 3.37 1.4467 4 3 3 64.51 1.22 1.4444 3 4 3 64.54 7.19 1.4439 2 5 1 64.76 3.19 1.4396 1 4 5 64.88 2.54 1.4372 2 1 7 65.87 1.54 1.4180 1 5 3 66.05 9.27 1.4145 5 2 2 67.38 3.55 1.3899 4 4 0 67.98 4.86 1.3790 4 4 1 68.15 2.96 1.3760 4 2 5 68.34 3.04 1.3726 2 4 5 68.79 1.69 1.3647 3 4 4 69.25 3.33 1.3568 1 0 8 69.42 4.12 1.3539 2 5 3 70.21 2.07 1.3405 5 3 1 70.47 1.42 1.3363 3 5 1 70.91 4.08 1.3290 1 3 7 72.36 2.50 1.3060 0 6 0 72.75 3.59 1.2999 4 4 3 73.54 3.95 1.2878 6 1 1 73.87 1.16 1.2829 5 0 5 73.92 6.93 1.2821 1 2 8 74.01 4.50 1.2808 4 3 5 74.28 4.90 1.2769 3 2 7 74.35 4.60 1.2758 2 3 7 74.92 3.31 1.2676 5 3 3 75.16 2.93 1.2640 3 5 3 75.83 2.67 1.2546 1 6 2 76.98 2.35 1.2386 6 2 1 77.31 2.49 1.2342 2 2 8 78.37 3.97 1.2201 3 0 8 78.70 2.09 1.2158 1 6 3 78.76 1.77 1.2151 2 5 5 78.95 3.49 1.2126 5 3 4 78.96 6.05 1.2125 1 4 7 79.17 1.75 1.2099 1 0 9 79.19 3.39 1.2095 3 5 4 79.50 1.80 1.2056 3 1 8 79.62 1.40 1.2041 1 3 8 79.97 1.34 1.1997 3 3 7 81.55 1.28 1.1804 6 2 3 81.58 2.08 1.1801 0 6 4 82.16 1.32 1.1732 6 1 4 82.97 1.00 1.1638 4 5 3 83.02 1.29 1.1632 3 6 1 84.72 3.21 1.1442 3 6 2 85.00 1.38 1.1412 2 5 6 85.50 2.77 1.1357 6 2 4 85.98 4.30 1.1306 2 6 4 86.11 1.53 1.1292 4 0 8 86.78 2.31 1.1222 5 4 4 87.23 2.69 1.1176 6 1 5 87.54 2.91 1.1144 5 0 7 88.57 1.76 1.1041 7 0 2 89.01 2.07 1.0998 1 5 7 89.21 1.29 1.0978 1 3 9 89.84 1.38 1.0917 6 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.