Clinoatacamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061066 Zheng X G, Kawae T, Kashitani Y, Li C S, Tateiwa N, Takeda K, Yamada H, Xu C N, Ren Y Physical Review B71 (2005) 052409-4 Unconventional magnetic transitions in the mineral clinoatacamite Locality: synthetic _database_code_amcsd 0017752 CELL PARAMETERS: 6.1610 6.8120 9.1210 90.000 99.480 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.50000 0.50000 1.000 0.568 Cu 0.00000 0.00000 0.00000 1.000 0.568 Cu 0.25900 0.23580 0.74680 1.000 0.568 OH 0.31100 0.28830 0.55130 1.000 0.995 OH 0.42550 -0.00800 0.77890 1.000 0.995 OH 0.25230 0.68440 0.53620 1.000 0.995 Cl 0.11300 -0.00440 0.30800 1.000 1.113 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 6 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 32.73256678 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.20 50.61 5.4710 -1 0 1 16.32 100.00 5.4308 0 1 1 18.92 23.43 4.6901 1 0 1 19.58 2.68 4.5347 1 1 0 19.74 1.40 4.4982 0 0 2 26.13 5.32 3.4100 -1 1 2 26.16 2.54 3.4060 0 2 0 29.64 1.70 3.0137 1 1 2 30.08 1.08 2.9711 1 2 0 30.93 21.43 2.8914 -1 2 1 31.00 12.29 2.8843 -1 0 3 32.26 1.34 2.7749 2 1 0 32.30 41.76 2.7717 -2 1 1 32.49 41.92 2.7559 1 2 1 32.63 36.18 2.7446 0 1 3 32.74 9.93 2.7355 -2 0 2 32.99 19.12 2.7154 0 2 2 38.38 18.37 2.3451 2 0 2 39.75 60.79 2.2674 2 2 0 40.09 28.19 2.2491 0 0 4 40.85 2.10 2.2091 -2 1 3 40.99 2.48 2.2016 0 3 1 41.00 1.46 2.2011 -1 2 3 44.18 4.39 2.0498 -3 0 1 44.63 9.60 2.0305 1 2 3 47.61 5.02 1.9099 3 0 1 47.90 9.34 1.8993 2 1 3 50.01 2.86 1.8237 -3 0 3 50.18 16.39 1.8180 -2 3 1 50.41 5.22 1.8103 0 3 3 50.47 9.11 1.8082 -1 0 5 52.07 1.54 1.7563 -3 2 1 52.29 1.92 1.7496 2 3 1 52.61 2.17 1.7396 0 1 5 53.76 26.11 1.7050 -2 2 4 53.83 13.42 1.7030 0 4 0 55.13 4.08 1.6659 3 2 1 55.61 1.70 1.6527 1 0 5 56.53 3.01 1.6280 -2 3 3 56.60 2.45 1.6260 -1 4 1 56.63 2.88 1.6254 -2 1 5 57.31 1.46 1.6077 -3 2 3 57.58 1.28 1.6007 1 4 1 57.72 1.25 1.5971 -1 2 5 60.99 3.39 1.5192 4 0 0 61.54 6.93 1.5069 2 2 4 61.73 1.14 1.5027 1 3 4 61.75 5.26 1.5023 -4 1 1 62.25 4.60 1.4913 2 3 3 62.46 5.56 1.4869 1 2 5 63.22 1.55 1.4709 -3 0 5 63.43 3.02 1.4665 -1 4 3 64.45 4.09 1.4457 -2 4 2 64.63 2.54 1.4422 -2 0 6 65.41 1.60 1.4267 4 1 1 65.72 1.60 1.4208 3 2 3 65.99 1.97 1.4156 2 1 5 67.60 7.19 1.3858 -4 2 2 68.04 6.69 1.3780 2 4 2 68.36 7.65 1.3723 0 2 6 68.62 3.74 1.3677 -4 0 4 69.20 6.98 1.3577 0 4 4 69.63 1.87 1.3503 -3 2 5 69.81 1.76 1.3473 -2 3 5 69.82 2.04 1.3470 0 5 1 72.11 1.65 1.3099 -3 4 1 72.64 1.01 1.3015 -1 0 7 74.43 1.99 1.2747 -4 3 1 74.54 6.55 1.2730 4 2 2 74.67 1.51 1.2711 3 4 1 75.13 3.21 1.2645 2 0 6 75.24 1.32 1.2629 0 1 7 76.38 2.42 1.2469 -4 1 5 76.54 1.49 1.2447 -3 4 3 76.67 1.84 1.2429 -2 5 1 76.85 2.55 1.2404 0 5 3 76.90 2.63 1.2397 -1 4 5 76.92 1.66 1.2395 -2 1 7 78.35 1.06 1.2204 2 3 5 81.67 1.12 1.1789 5 0 1 82.22 1.41 1.1725 4 0 4 82.34 2.05 1.1711 3 2 5 85.69 1.54 1.1337 4 4 0 86.10 1.14 1.1294 -5 2 3 86.81 1.18 1.1220 2 5 3 88.25 1.29 1.1073 -4 3 5 88.53 1.69 1.1045 -4 2 6 88.78 1.29 1.1021 -2 3 7 88.91 1.50 1.1008 0 6 2 88.93 1.80 1.1006 -2 4 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.