Clinoatacamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100198 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: 6.1450 6.8370 9.1590 90.000 99.560 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: 33.26734887 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.20 49.08 5.4699 -1 0 1 16.26 100.00 5.4513 0 1 1 18.94 23.21 4.6849 1 0 1 19.58 2.98 4.5349 1 1 0 19.66 1.44 4.5159 0 0 2 26.06 5.26 3.4195 -1 1 2 26.07 2.68 3.4185 0 2 0 29.60 1.53 3.0179 1 1 2 30.84 20.50 2.8989 -1 2 1 30.89 11.46 2.8945 -1 0 3 32.33 37.80 2.7687 -2 1 1 32.42 37.98 2.7615 1 2 1 32.50 35.90 2.7553 0 1 3 32.74 9.09 2.7349 -2 0 2 32.86 18.28 2.7256 0 2 2 38.43 16.42 2.3425 2 0 2 39.75 55.35 2.2674 2 2 0 39.93 27.34 2.2580 0 0 4 40.78 1.79 2.2127 -2 1 3 40.84 1.93 2.2097 0 3 1 40.85 1.67 2.2090 -1 2 3 44.30 4.01 2.0449 -3 0 1 44.51 8.65 2.0356 1 2 3 47.74 4.66 1.9050 3 0 1 47.88 8.93 1.8998 2 1 3 50.03 2.60 1.8233 -3 0 3 50.09 15.34 1.8209 -2 3 1 50.21 4.77 1.8171 0 3 3 50.25 8.18 1.8156 -1 0 5 52.12 1.40 1.7549 -3 2 1 52.22 1.71 1.7518 2 3 1 52.39 1.77 1.7464 0 1 5 53.60 23.47 1.7097 -2 2 4 53.62 11.51 1.7092 0 4 0 55.20 3.37 1.6640 3 2 1 55.44 1.58 1.6574 1 0 5 56.37 2.70 1.6322 -2 3 3 56.40 2.25 1.6315 -1 4 1 56.43 2.44 1.6306 -2 1 5 57.27 1.20 1.6088 -3 2 3 57.38 1.04 1.6057 1 4 1 57.47 1.04 1.6035 -1 2 5 61.18 2.88 1.5149 4 0 0 61.45 5.89 1.5089 2 2 4 61.52 1.05 1.5072 1 3 4 61.91 4.58 1.4989 -4 1 1 62.14 4.28 1.4937 2 3 3 62.25 4.72 1.4913 1 2 5 63.09 1.33 1.4736 -3 0 5 63.17 2.70 1.4718 -1 4 3 64.26 3.77 1.4495 -2 4 2 64.37 2.02 1.4473 -2 0 6 65.59 1.31 1.4233 4 1 1 65.74 1.31 1.4204 3 2 3 65.88 1.41 1.4178 2 1 5 67.68 5.91 1.3844 -4 2 2 67.88 5.81 1.3807 2 4 2 68.05 6.08 1.3777 0 2 6 68.63 3.18 1.3675 -4 0 4 68.90 5.96 1.3628 0 4 4 69.46 1.60 1.3532 -3 2 5 69.53 1.65 1.3520 0 5 1 69.54 1.57 1.3518 -2 3 5 72.01 1.52 1.3114 -3 4 1 74.48 1.45 1.2739 -4 3 1 74.60 1.24 1.2722 3 4 1 74.67 5.36 1.2711 4 2 2 74.90 1.16 1.2679 0 1 7 74.97 2.62 1.2669 2 0 6 76.31 2.05 1.2478 -4 1 5 76.37 1.32 1.2470 -3 4 3 76.43 1.44 1.2462 -2 5 1 76.52 2.11 1.2450 0 5 3 76.55 2.08 1.2445 -1 4 5 76.58 1.33 1.2441 -2 1 7 82.27 1.69 1.1719 3 2 5 85.69 1.12 1.1337 4 4 0 88.34 1.27 1.1064 -4 2 6 88.49 1.27 1.1049 0 6 2 88.53 1.35 1.1045 -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.