Clinoatacamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141083 Grice J D, Szymanski J T, Jambor J L The Canadian Mineralogist 34 (1996) 73-78 The crystal structure of clinoatacamite, a new polymorph of Cu2(OH)3Cl _database_code_amcsd 0005478 CELL PARAMETERS: 6.1630 6.8150 9.1080 90.000 99.640 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.50000 0.50000 1.000 1.137 Cu 0.00000 0.00000 0.00000 1.000 1.326 Cu 0.25860 0.23840 0.74850 1.000 1.224 O 0.29980 0.29620 0.54700 1.000 1.737 O 0.41900 -0.01410 0.77270 1.000 1.737 O 0.25960 0.67920 0.53720 1.000 1.500 Cl 0.11160 -0.00380 0.30680 1.000 1.476 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: 33.35406635 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.19 49.68 5.4758 -1 0 1 16.33 100.00 5.4286 0 1 1 18.96 23.39 4.6815 1 0 1 19.57 3.01 4.5352 1 1 0 19.77 1.44 4.4897 0 0 2 26.12 5.27 3.4109 -1 1 2 26.15 2.68 3.4075 0 2 0 29.70 1.53 3.0082 1 1 2 30.91 20.58 2.8931 -1 2 1 31.02 11.44 2.8832 -1 0 3 32.28 38.37 2.7734 -2 1 1 32.50 38.07 2.7550 1 2 1 32.68 35.65 2.7405 0 1 3 32.71 9.20 2.7379 -2 0 2 33.00 18.26 2.7143 0 2 2 38.46 16.55 2.3407 2 0 2 39.75 55.90 2.2676 2 2 0 40.17 27.06 2.2448 0 0 4 40.82 1.81 2.2104 -2 1 3 40.98 1.93 2.2023 0 3 1 41.01 1.67 2.2010 -1 2 3 44.16 4.08 2.0508 -3 0 1 44.69 8.62 2.0276 1 2 3 47.65 4.74 1.9083 3 0 1 48.00 8.94 1.8955 2 1 3 49.97 2.64 1.8253 -3 0 3 50.15 15.42 1.8189 -2 3 1 50.43 4.74 1.8095 0 3 3 50.53 8.09 1.8064 -1 0 5 52.05 1.42 1.7571 -3 2 1 52.30 1.72 1.7493 2 3 1 52.71 1.75 1.7366 0 1 5 53.75 23.46 1.7055 -2 2 4 53.81 11.47 1.7038 0 4 0 55.16 3.41 1.6650 3 2 1 55.75 1.56 1.6488 1 0 5 56.50 2.70 1.6288 -2 3 3 56.57 2.24 1.6268 -1 4 1 56.63 2.43 1.6253 -2 1 5 57.26 1.21 1.6090 -3 2 3 57.57 1.03 1.6010 1 4 1 57.77 1.03 1.5960 -1 2 5 61.00 2.94 1.5190 4 0 0 61.67 5.86 1.5041 2 2 4 61.73 4.68 1.5028 -4 1 1 61.81 1.04 1.5010 1 3 4 62.33 4.27 1.4897 2 3 3 62.59 4.66 1.4842 1 2 5 63.18 1.34 1.4716 -3 0 5 63.41 2.69 1.4668 -1 4 3 64.41 3.78 1.4465 -2 4 2 64.66 2.01 1.4416 -2 0 6 65.46 1.34 1.4258 4 1 1 65.83 1.32 1.4188 3 2 3 66.16 1.40 1.4123 2 1 5 67.55 6.01 1.3867 -4 2 2 68.06 5.81 1.3775 2 4 2 68.47 6.00 1.3702 0 2 6 68.55 3.23 1.3689 -4 0 4 69.23 5.91 1.3571 0 4 4 69.59 1.60 1.3510 -3 2 5 69.79 1.64 1.3476 0 5 1 69.80 1.57 1.3474 -2 3 5 72.07 1.53 1.3105 -3 4 1 74.40 1.47 1.2751 -4 3 1 74.62 5.42 1.2718 4 2 2 74.69 1.25 1.2709 3 4 1 75.35 2.59 1.2614 2 0 6 75.40 1.14 1.2606 0 1 7 76.31 2.07 1.2478 -4 1 5 76.48 1.32 1.2455 -3 4 3 76.63 1.44 1.2435 -2 5 1 76.85 2.10 1.2404 0 5 3 76.92 2.07 1.2394 -1 4 5 76.97 1.32 1.2388 -2 1 7 82.54 1.69 1.1688 3 2 5 85.68 1.13 1.1338 4 4 0 88.46 1.28 1.1052 -4 2 6 88.87 1.26 1.1011 0 6 2 88.94 1.34 1.1005 -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.