Chalcomenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100123 Robinson P D, Sen Gupta P K, Swihart G H, Houk L American Mineralogist 77 (1992) 834-838 Crystal structure, H positions, and the Se lone pair of synthetic chalcomenite, Cu(H2O)2[SeO3] _database_code_amcsd 0001528 CELL PARAMETERS: 6.6850 9.1810 7.3880 90.000 90.000 90.000 SPACE GROUP: P2_12_12_1 ATOM X Y Z OCCUPANCY ISO(B) Se 0.73173 0.89063 0.45720 1.000 0.790 Cu 0.02820 0.85137 0.78600 1.000 1.190 O 0.97350 0.88820 0.52790 1.000 1.300 O 0.74880 0.78040 0.27180 1.000 1.400 O 0.72940 0.05860 0.35800 1.000 1.400 Wa 0.05780 0.78720 0.04400 1.000 1.700 Wa 0.20900 0.05970 0.81060 1.000 2.100 H 0.92860 0.78250 0.09380 1.000 2.030 H 0.09640 0.70090 0.02690 1.000 2.030 H 0.25020 0.10020 0.67350 1.000 2.510 H 0.32680 0.05190 0.90960 1.000 2.510 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 8 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 19.06997386 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.39 16.21 5.7558 0 1 1 16.40 63.35 5.4042 1 1 0 17.89 100.00 4.9570 1 0 1 20.36 19.78 4.3618 1 1 1 22.81 9.26 3.8991 0 2 1 23.51 66.09 3.7842 1 2 0 26.00 42.79 3.4270 0 1 2 26.46 76.33 3.3681 1 2 1 26.67 4.41 3.3425 2 0 0 27.59 13.29 3.2332 1 0 2 28.42 8.52 3.1408 2 1 0 29.29 53.36 3.0496 1 1 2 30.94 46.31 2.8905 2 1 1 31.08 1.21 2.8779 0 2 2 31.65 39.09 2.8274 0 3 1 32.17 5.21 2.7826 1 3 0 33.15 14.27 2.7021 2 2 0 33.91 12.34 2.6434 1 2 2 34.44 6.66 2.6040 1 3 1 35.37 58.48 2.5377 2 2 1 36.24 12.01 2.4785 2 0 2 37.59 12.53 2.3928 2 1 2 37.82 8.48 2.3786 0 1 3 38.19 1.65 2.3567 0 3 2 38.98 8.06 2.3109 1 0 3 39.25 16.94 2.2952 0 4 0 40.24 5.56 2.2410 1 1 3 40.59 3.69 2.2226 1 3 2 41.18 3.00 2.1919 0 4 1 41.60 6.21 2.1709 1 4 0 41.62 17.26 2.1701 0 2 3 41.71 12.43 2.1655 3 1 0 41.85 7.98 2.1587 2 3 1 42.37 1.96 2.1334 3 0 1 43.45 13.87 2.0828 1 4 1 43.55 2.76 2.0780 3 1 1 43.86 19.98 2.0641 1 2 3 45.23 17.59 2.0046 3 2 0 46.88 2.73 1.9380 2 1 3 46.97 7.00 1.9347 3 2 1 47.38 10.01 1.9186 0 3 3 47.66 4.01 1.9081 3 0 2 48.65 3.61 1.8716 1 4 2 48.74 4.33 1.8681 3 1 2 49.34 5.87 1.8470 0 0 4 49.42 11.74 1.8442 1 3 3 49.74 2.09 1.8329 2 4 1 50.68 7.39 1.8014 3 3 0 51.32 8.29 1.7803 1 0 4 51.62 5.00 1.7706 1 5 0 52.27 1.59 1.7501 3 3 1 52.35 9.56 1.7477 1 1 4 53.20 3.22 1.7219 1 5 1 54.49 22.78 1.6840 2 4 2 54.94 12.08 1.6712 4 0 0 55.20 1.86 1.6640 2 3 3 55.35 4.13 1.6598 1 2 4 55.62 2.96 1.6523 3 0 3 55.92 1.97 1.6443 0 5 2 56.45 3.66 1.6301 4 0 1 56.51 5.05 1.6285 1 4 3 56.60 6.17 1.6262 3 1 3 57.41 3.05 1.6050 4 1 1 57.74 11.95 1.5967 1 5 2 57.92 7.81 1.5921 2 1 4 59.12 3.56 1.5626 3 4 1 59.45 7.44 1.5547 3 2 3 61.76 5.50 1.5021 4 1 2 61.84 4.10 1.5004 2 4 3 61.93 1.13 1.4984 0 6 1 63.00 2.28 1.4754 2 5 2 63.16 2.75 1.4721 0 5 3 63.39 3.53 1.4673 3 4 2 63.64 7.22 1.4621 1 6 1 64.04 6.05 1.4539 3 3 3 64.79 2.10 1.4390 0 4 4 64.80 5.53 1.4387 4 3 1 65.27 8.27 1.4294 2 3 4 65.49 4.59 1.4253 1 1 5 66.09 2.67 1.4137 0 6 2 66.46 5.19 1.4067 1 4 4 66.47 1.42 1.4065 0 2 5 66.54 1.87 1.4053 3 1 4 67.28 1.79 1.3917 3 5 1 67.30 4.55 1.3913 2 6 0 67.75 2.55 1.3831 1 6 2 68.63 2.53 1.3675 4 1 3 68.64 1.72 1.3673 2 6 1 68.87 4.20 1.3632 4 3 2 69.16 4.02 1.3583 3 2 4 69.59 4.16 1.3510 4 4 0 70.18 2.56 1.3410 3 4 3 70.42 3.13 1.3370 2 1 5 70.91 1.39 1.3290 4 4 1 71.21 3.86 1.3241 4 2 3 71.28 2.68 1.3231 3 5 2 71.74 1.80 1.3156 5 0 1 72.42 5.97 1.3050 1 3 5 72.59 2.79 1.3023 5 1 1 72.60 1.70 1.3022 0 5 4 72.76 2.08 1.2997 0 6 3 72.98 7.67 1.2964 2 2 5 73.31 2.82 1.2914 0 7 1 73.42 1.40 1.2896 3 3 4 74.19 2.12 1.2782 1 5 4 74.35 1.39 1.2758 1 6 3 75.12 4.29 1.2647 5 2 1 75.43 3.11 1.2602 4 3 3 76.48 2.96 1.2456 5 1 2 76.63 4.32 1.2434 3 6 1 76.94 1.40 1.2392 4 0 4 77.76 1.40 1.2282 3 5 3 78.27 1.21 1.2215 1 4 5 78.34 2.28 1.2205 3 1 5 78.35 2.14 1.2204 0 1 6 78.89 2.19 1.2134 2 5 4 78.96 1.76 1.2125 5 2 2 79.05 1.20 1.2114 2 6 3 79.25 1.58 1.2088 3 4 4 79.58 2.12 1.2046 2 7 1 80.24 2.63 1.1964 4 2 4 82.25 1.37 1.1721 4 5 2 83.05 1.61 1.1629 5 3 2 84.88 2.18 1.1424 3 3 5 84.89 1.41 1.1423 0 3 6 85.04 2.06 1.1407 1 7 3 85.66 1.34 1.1340 0 8 1 86.73 1.19 1.1227 3 6 3 87.18 1.63 1.1181 1 8 1 88.52 1.17 1.1046 4 5 3 89.62 1.08 1.0939 2 7 3 89.98 1.06 1.0905 4 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.