Herbertsmithite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060387 Braithwaite R S W, Mereiter K, Paar W H, Clark A M Mineralogical Magazine 68 (2004) 527-539 Herbertsmithite, Cu3Zn(OH)6Cl2, a new species and the definition of paratacamite Locality: Generosa mine, Sierra Gorda, Chile _database_code_amcsd 0014573 CELL PARAMETERS: 6.8263 6.8263 14.0666 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Zn 0.00000 0.00000 0.50000 1.000 0.776 Cu 0.50000 0.00000 0.00000 1.000 0.704 O 0.20560 -0.20560 0.06120 1.000 0.859 Cl 0.00000 0.00000 0.19430 1.000 1.040 H 0.13750 -0.13750 0.08620 1.000 3.158 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 49.57781657 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.26 100.00 5.4500 1 0 1 18.93 15.32 4.6889 0 0 3 19.62 2.06 4.5255 0 1 2 26.11 5.14 3.4132 1 1 0 29.56 1.64 3.0223 1 0 4 30.91 22.19 2.8927 0 2 1 32.45 39.27 2.7595 2 -1 3 32.45 39.27 2.7595 1 1 3 32.87 17.31 2.7250 2 0 2 38.40 10.80 2.3444 0 0 6 39.84 63.46 2.2627 0 2 4 40.89 2.19 2.2068 2 1 1 40.89 2.19 2.2068 3 -1 1 44.46 8.96 2.0379 2 0 5 47.81 10.47 1.9026 1 0 7 50.22 5.65 1.8167 3 0 3 50.22 17.61 1.8167 0 3 3 52.28 1.85 1.7497 1 2 5 52.28 1.85 1.7497 -1 3 5 53.71 27.31 1.7066 2 2 0 55.28 3.81 1.6618 0 2 7 56.51 2.87 1.6286 -1 4 1 56.51 2.87 1.6286 1 3 1 57.47 1.29 1.6037 4 -2 3 57.47 1.29 1.6037 2 2 3 61.35 7.46 1.5112 2 0 8 61.47 1.36 1.5085 3 0 6 62.12 5.43 1.4942 3 -1 7 62.12 5.43 1.4942 2 1 7 63.27 3.17 1.4698 4 0 1 64.42 4.56 1.4463 0 4 2 65.71 1.54 1.4210 2 -1 9 65.71 1.54 1.4210 1 1 9 67.94 6.81 1.3797 2 2 6 67.94 6.81 1.3797 4 -2 6 68.92 7.80 1.3625 4 0 4 69.65 2.08 1.3500 5 -2 1 69.65 2.08 1.3500 3 2 1 72.20 1.96 1.3084 0 4 5 74.72 1.52 1.2704 -1 4 7 74.72 1.52 1.2704 1 3 7 74.74 6.33 1.2702 0 2 10 76.60 2.64 1.2438 4 1 3 76.60 1.61 1.2438 -1 5 3 76.60 1.61 1.2438 1 4 3 76.60 2.64 1.2438 5 -1 3 82.12 2.30 1.1737 2 0 11 85.91 1.64 1.1314 0 4 8 86.59 1.16 1.1242 3 2 7 86.59 1.16 1.1242 5 -2 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.