Chalcomenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R060586 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] CELL PARAMETERS: 6.6500 9.1280 7.3430 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: 19.47444184 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.49 16.20 5.7215 0 1 1 16.49 63.38 5.3749 1 1 0 18.00 100.00 4.9291 1 0 1 20.48 19.77 4.3371 1 1 1 22.94 9.25 3.8763 0 2 1 23.64 65.99 3.7630 1 2 0 26.16 42.64 3.4063 0 1 2 26.62 76.18 3.3489 1 2 1 26.81 4.40 3.3250 2 0 0 27.76 13.24 3.2142 1 0 2 28.57 8.50 3.1242 2 1 0 29.46 53.18 3.0317 1 1 2 31.11 46.21 2.8748 2 1 1 31.27 1.21 2.8607 0 2 2 31.84 38.92 2.8109 0 3 1 32.36 5.19 2.7668 1 3 0 33.34 14.22 2.6874 2 2 0 34.12 12.30 2.6279 1 2 2 34.65 6.61 2.5891 1 3 1 35.57 58.25 2.5237 2 2 1 36.46 12.00 2.4645 2 0 2 37.81 12.45 2.3793 2 1 2 38.06 8.44 2.3641 0 1 3 38.42 1.65 2.3427 0 3 2 39.22 8.00 2.2970 1 0 3 39.49 16.86 2.2820 0 4 0 40.50 5.52 2.2276 1 1 3 40.84 3.67 2.2096 1 3 2 41.44 2.99 2.1792 0 4 1 41.85 6.17 2.1584 1 4 0 41.88 17.16 2.1570 0 2 3 41.94 12.39 2.1541 3 1 0 42.09 7.97 2.1466 2 3 1 42.60 1.95 2.1221 3 0 1 43.71 13.77 2.0708 1 4 1 43.80 2.74 2.0670 3 1 1 44.14 19.82 2.0518 1 2 3 45.49 17.48 1.9939 3 2 0 47.17 2.71 1.9268 2 1 3 47.24 6.97 1.9243 3 2 1 47.68 9.93 1.9072 0 3 3 47.94 3.99 1.8976 3 0 2 48.95 3.58 1.8607 1 4 2 49.03 4.31 1.8579 3 1 2 49.66 5.81 1.8357 0 0 4 49.73 11.65 1.8333 1 3 3 50.04 2.07 1.8226 2 4 1 50.97 7.33 1.7916 3 3 0 51.65 8.22 1.7696 1 0 4 51.94 4.97 1.7605 1 5 0 52.58 1.57 1.7406 3 3 1 52.69 9.45 1.7372 1 1 4 53.53 3.18 1.7120 1 5 1 54.83 22.59 1.6744 2 4 2 55.25 11.98 1.6625 4 0 0 55.55 1.84 1.6543 2 3 3 55.71 4.08 1.6499 1 2 4 55.97 2.93 1.6430 3 0 3 56.28 1.95 1.6347 0 5 2 56.78 3.63 1.6215 4 0 1 56.87 4.99 1.6189 1 4 3 56.95 6.12 1.6170 3 1 3 57.75 3.03 1.5965 4 1 1 58.11 11.84 1.5874 1 5 2 58.30 7.74 1.5827 2 1 4 59.48 3.53 1.5540 3 4 1 59.83 7.38 1.5459 3 2 3 62.13 5.45 1.4940 4 1 2 62.24 4.06 1.4917 2 4 3 62.33 1.11 1.4897 0 6 1 63.41 2.25 1.4670 2 5 2 63.58 2.72 1.4634 0 5 3 63.79 3.50 1.4591 3 4 2 64.06 7.15 1.4537 1 6 1 64.45 5.99 1.4457 3 3 3 65.20 5.49 1.4310 4 3 1 65.23 2.08 1.4304 0 4 4 65.71 8.18 1.4210 2 3 4 65.94 4.54 1.4167 1 1 5 66.53 2.65 1.4055 0 6 2 66.91 5.14 1.3984 1 4 4 66.93 1.41 1.3980 0 2 5 66.98 1.85 1.3972 3 1 4 67.70 1.77 1.3839 3 5 1 67.73 4.50 1.3834 2 6 0 68.20 2.52 1.3751 1 6 2 69.07 2.51 1.3599 4 1 3 69.09 1.70 1.3595 2 6 1 69.31 4.15 1.3558 4 3 2 69.62 3.97 1.3505 3 2 4 70.02 4.13 1.3437 4 4 0 70.64 2.54 1.3334 3 4 3 70.91 3.09 1.3291 2 1 5 71.36 1.38 1.3218 4 4 1 71.67 3.83 1.3168 4 2 3 71.74 2.66 1.3156 3 5 2 72.18 1.78 1.3087 5 0 1 72.93 5.90 1.2972 1 3 5 73.04 2.77 1.2955 5 1 1 73.10 1.69 1.2945 0 5 4 73.26 2.06 1.2921 0 6 3 73.48 7.59 1.2887 2 2 5 73.80 2.79 1.2839 0 7 1 73.92 1.39 1.2822 3 3 4 74.71 2.09 1.2706 1 5 4 74.86 1.38 1.2684 1 6 3 75.59 4.26 1.2580 5 2 1 75.93 3.08 1.2532 4 3 3 76.96 2.94 1.2389 5 1 2 77.15 4.28 1.2364 3 6 1 77.45 1.39 1.2323 4 0 4 78.28 1.39 1.2213 3 5 3 78.83 1.19 1.2142 1 4 5 78.89 2.25 1.2134 3 1 5 78.92 2.12 1.2130 0 1 6 79.45 2.17 1.2063 2 5 4 79.47 1.75 1.2060 5 2 2 79.60 1.19 1.2044 2 6 3 79.80 1.57 1.2019 3 4 4 80.13 2.11 1.1977 2 7 1 80.78 2.60 1.1897 4 2 4 82.81 1.36 1.1656 4 5 2 83.60 1.60 1.1566 5 3 2 85.49 2.16 1.1358 3 3 5 85.53 1.39 1.1354 0 3 6 85.66 2.04 1.1340 1 7 3 86.28 1.33 1.1275 0 8 1 87.36 1.18 1.1163 3 6 3 87.82 1.62 1.1116 1 8 1 89.15 1.16 1.0985 4 5 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.