Brochantite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100199 Merlino S, Perchiazzi N, Franco D European Journal of Mineralogy 15 (2003) 267-275 Brochantite, Cu4SO4(OH)6: OD character, polytypism and crystal structures Sample: MDO_1 polytype Locality: Val Fucinaia, Tuscany, Italy _database_code_amcsd 0006971 CELL PARAMETERS: 13.1090 9.8680 6.0270 90.000 103.160 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Cu 0.20610 0.99110 0.47990 1.000 1.634 Cu 0.20230 0.99080 -0.02370 1.000 1.927 Cu 0.11810 0.26140 0.18190 1.000 1.461 Cu 0.11990 0.25710 0.68480 1.000 1.555 S 0.38770 0.19890 0.31670 1.000 1.840 OH 0.09360 0.13250 0.41700 1.000 1.737 OH 0.08270 0.13450 -0.08200 1.000 1.737 OH 0.15900 0.38230 0.45400 1.000 1.658 OH 0.15560 0.38260 -0.05200 1.000 1.579 OH 0.25590 0.09360 0.75800 1.000 1.737 OH 0.14280 0.89910 0.19800 1.000 1.816 O 0.27970 0.14500 0.26000 1.000 2.132 O 0.38220 0.35100 0.31200 1.000 2.211 O 0.44350 0.14900 0.14200 1.000 2.290 O 0.44150 0.15200 0.54700 1.000 2.053 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 9 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 15.46081539 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.33 14.54 7.8071 1 1 0 13.88 89.09 6.3824 2 0 0 15.10 2.96 5.8687 0 0 1 16.54 93.32 5.3591 2 1 0 17.58 18.08 5.0441 0 1 1 17.60 1.84 5.0403 -1 1 1 17.98 6.27 4.9340 0 2 0 18.06 9.61 4.9131 -2 0 1 22.76 39.58 3.9072 3 1 0 22.78 100.00 3.9036 2 2 0 22.80 4.02 3.9002 2 0 1 23.56 1.12 3.7766 0 2 1 23.57 1.12 3.7750 -1 2 1 24.54 3.57 3.6272 2 1 1 25.56 4.22 3.4852 1 2 1 25.59 6.10 3.4815 -2 2 1 27.68 1.32 3.2222 3 2 0 27.96 33.65 3.1912 4 0 0 28.01 18.92 3.1853 1 3 0 29.19 2.66 3.0597 2 2 1 29.23 1.97 3.0555 -3 2 1 30.06 4.50 2.9724 -4 1 1 30.58 30.17 2.9239 2 3 0 31.17 2.25 2.8694 0 3 1 31.18 2.00 2.8687 -1 3 1 31.82 4.66 2.8126 0 1 2 31.85 4.14 2.8100 -2 1 2 33.44 79.57 2.6796 4 2 0 34.11 5.58 2.6288 1 1 2 34.16 6.20 2.6246 -3 1 2 34.46 25.07 2.6024 3 3 0 35.60 76.25 2.5220 0 2 2 35.62 77.08 2.5202 -2 2 2 36.35 15.36 2.4716 5 1 0 36.42 11.78 2.4670 0 4 0 36.50 14.97 2.4618 2 0 2 36.58 15.04 2.4566 -4 0 2 37.12 1.99 2.4222 1 4 0 37.68 8.06 2.3870 1 2 2 37.74 8.34 2.3838 -3 2 2 39.15 9.24 2.3011 2 4 0 39.75 13.35 2.2674 5 2 0 40.97 1.07 2.2028 2 2 2 41.04 1.16 2.1991 -4 2 2 41.23 12.47 2.1897 0 3 2 41.25 11.24 2.1885 -2 3 2 42.21 8.89 2.1412 3 1 2 42.30 9.15 2.1366 -5 1 2 42.49 1.34 2.1275 6 0 0 43.08 1.75 2.0995 1 3 2 43.13 1.75 2.0974 -3 3 2 43.52 14.56 2.0797 6 1 0 44.95 11.73 2.0168 5 3 0 45.24 1.58 2.0043 3 2 2 45.33 1.57 2.0005 -5 2 2 46.05 6.80 1.9709 2 3 2 46.12 7.06 1.9682 -4 3 2 46.48 3.19 1.9536 6 2 0 46.53 1.42 1.9518 4 4 0 46.57 3.63 1.9501 4 0 2 46.68 3.51 1.9457 -6 0 2 47.53 2.58 1.9131 4 1 2 47.64 2.30 1.9090 -6 1 2 47.64 2.09 1.9089 -1 4 2 48.27 6.61 1.8855 2 5 0 49.98 8.10 1.8249 3 3 2 50.06 7.95 1.8221 -5 3 2 50.31 2.69 1.8136 4 2 2 50.42 3.10 1.8101 -6 2 2 50.92 6.01 1.7932 7 1 0 51.01 2.13 1.7904 3 5 0 51.13 2.90 1.7864 6 3 0 52.51 25.01 1.7426 2 4 2 52.57 23.32 1.7407 -4 4 2 53.48 6.77 1.7134 5 1 2 53.60 6.33 1.7099 -7 1 2 54.68 1.44 1.6785 4 5 0 54.72 5.35 1.6775 4 3 2 54.82 5.13 1.6747 -6 3 2 56.17 4.90 1.6376 0 5 2 56.18 4.84 1.6371 -2 5 2 57.65 6.72 1.5989 1 5 2 57.69 7.08 1.5979 -3 5 2 57.81 3.52 1.5949 7 3 0 57.90 1.85 1.5926 2 6 0 59.16 7.15 1.5617 6 0 2 59.17 11.04 1.5614 5 5 0 59.29 7.36 1.5586 -8 0 2 60.09 5.02 1.5399 2 5 2 60.14 5.46 1.5386 -4 5 2 60.17 6.04 1.5380 5 3 2 60.28 6.19 1.5354 -7 3 2 60.52 2.04 1.5298 4 4 2 60.61 2.01 1.5277 -6 4 2 61.03 11.02 1.5182 8 2 0 61.55 18.00 1.5067 -2 0 4 62.37 1.52 1.4889 6 2 2 62.49 1.36 1.4862 -8 2 2 63.40 1.21 1.4672 0 0 4 63.40 3.08 1.4671 3 5 2 63.47 1.22 1.4657 -4 0 4 63.47 3.20 1.4657 -5 5 2 63.65 5.00 1.4619 4 6 0 64.18 2.18 1.4512 0 1 4 64.25 2.20 1.4498 -4 1 4 64.39 3.36 1.4469 6 5 0 65.01 7.40 1.4347 0 6 2 65.02 7.47 1.4343 -2 6 2 66.25 1.49 1.4108 6 3 2 66.37 1.65 1.4085 -8 3 2 66.46 1.02 1.4068 1 1 4 66.48 2.85 1.4063 0 2 4 66.55 2.55 1.4050 -4 2 4 66.56 1.17 1.4049 -5 1 4 66.62 1.00 1.4039 9 1 0 66.76 1.21 1.4012 1 7 0 66.97 3.92 1.3972 7 1 2 67.11 3.72 1.3947 -9 1 2 67.53 1.11 1.3872 4 5 2 67.61 1.04 1.3856 -6 5 2 68.12 5.53 1.3765 2 7 0 68.85 1.34 1.3637 2 0 4 68.99 1.43 1.3613 -6 0 4 70.25 1.70 1.3399 0 3 4 70.28 2.14 1.3393 7 5 0 70.32 1.73 1.3388 -4 3 4 70.35 2.36 1.3382 3 7 0 71.50 2.67 1.3195 6 4 2 71.62 2.63 1.3176 -8 4 2 71.82 5.34 1.3144 2 2 4 71.95 5.01 1.3123 -6 2 4 72.44 1.84 1.3047 1 3 4 72.54 1.95 1.3032 -5 3 4 73.55 1.33 1.2878 3 1 4 73.67 3.24 1.2859 -2 4 4 73.71 1.28 1.2853 -7 1 4 73.77 2.26 1.2844 8 0 2 73.92 2.27 1.2822 -10 0 2 74.31 1.27 1.2765 10 0 0 77.36 3.31 1.2335 0 8 0 78.27 1.22 1.2214 4 1 4 78.47 1.29 1.2189 -8 1 4 79.30 1.08 1.2081 3 3 4 79.47 1.20 1.2060 -7 3 4 80.76 1.62 1.1900 10 3 0 81.09 1.13 1.1859 3 7 2 81.16 1.20 1.1851 -5 7 2 84.62 3.01 1.1452 8 6 0 84.88 1.70 1.1425 4 7 2 84.96 1.70 1.1416 -6 7 2 85.17 1.05 1.1392 8 4 2 85.32 1.15 1.1377 -10 4 2 85.69 2.50 1.1337 10 4 0 89.47 1.94 1.0953 5 7 2 89.57 1.90 1.0944 -7 7 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.