Antlerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R110045 Vilminot S, Richard-Plouet M, Andre G, Swierczynski D, Guillot M, Bouree-Vigneron F, Drillon M Journal of Solid State Chemistry 170 (2003) 255-264 Magnetic structure and properties of Cu3(OH)4SO4 made of triple chains of spins s=1/2, _database_code_amcsd 0014031 CELL PARAMETERS: 8.2640 6.0640 12.0260 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00472 0.25000 0.00129 1.000 0.734 Cu 0.28997 0.00288 0.12592 1.000 0.750 S 0.13039 0.25000 0.36422 1.000 0.616 O 0.26160 0.25000 0.28290 1.000 0.979 O 0.19840 0.25000 0.47750 1.000 1.161 O 0.03130 0.04800 0.34830 1.000 1.034 Oh 0.28070 0.25000 0.02500 1.000 0.758 Oh 0.70120 0.25000 0.77820 1.000 0.869 Oh 0.04640 0.50670 0.10170 1.000 0.774 H 0.36200 0.25000 0.97800 1.000 5.630 H 0.27400 0.25000 0.76800 1.000 13.423 H 0.51200 0.03200 0.66400 1.000 13.517 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 24.34806388 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.00 12.48 6.8109 1 0 1 14.73 24.72 6.0130 0 0 2 16.37 17.50 5.4146 0 1 1 18.25 100.00 4.8621 1 0 2 19.60 5.40 4.5290 1 1 1 21.51 8.04 4.1320 2 0 0 23.45 11.06 3.7934 1 1 2 24.68 63.00 3.6067 1 0 3 26.10 8.73 3.4146 2 1 0 26.17 16.29 3.4055 2 0 2 26.66 5.39 3.3440 0 1 3 28.80 9.66 3.0999 1 1 3 29.46 1.03 3.0320 0 2 0 29.72 13.11 3.0065 0 0 4 32.32 12.72 2.7699 1 2 1 33.09 8.38 2.7073 0 2 2 33.37 57.84 2.6851 3 0 1 34.87 83.21 2.5728 1 2 2 35.86 18.64 2.5044 3 0 2 36.77 7.82 2.4445 2 2 0 36.98 13.35 2.4311 2 0 4 37.55 4.56 2.3955 2 2 1 38.80 4.42 2.3209 1 2 3 39.00 4.22 2.3094 1 0 5 39.81 10.34 2.2645 2 2 2 42.34 65.22 2.1349 0 2 4 43.35 5.11 2.0871 2 2 3 43.82 12.88 2.0660 4 0 0 44.50 13.04 2.0362 4 0 1 45.10 1.99 2.0102 3 2 1 45.24 3.29 2.0043 0 0 6 46.48 2.62 1.9539 4 0 2 46.63 8.62 1.9479 1 0 6 47.06 6.66 1.9309 3 2 2 47.97 3.17 1.8967 2 2 4 49.62 6.01 1.8372 1 2 5 49.64 4.63 1.8364 4 0 3 50.20 14.25 1.8173 3 2 3 50.62 1.97 1.8034 2 0 6 51.85 1.32 1.7633 1 3 3 53.44 4.14 1.7145 2 2 5 54.27 7.46 1.6904 4 2 1 54.91 2.68 1.6720 0 2 6 55.99 3.59 1.6424 4 2 2 56.12 17.06 1.6388 1 2 6 56.81 4.38 1.6207 3 0 6 57.86 1.58 1.5937 5 0 2 58.78 9.30 1.5708 4 2 3 58.93 2.46 1.5672 4 0 5 59.43 14.56 1.5553 3 2 5 59.65 2.54 1.5499 2 2 6 60.60 5.30 1.5280 5 0 3 61.13 13.74 1.5160 0 4 0 61.71 8.39 1.5033 0 0 8 62.57 21.88 1.4846 4 2 4 63.22 4.30 1.4709 1 2 7 63.26 1.05 1.4700 0 4 2 63.86 4.26 1.4577 3 0 7 64.37 5.58 1.4473 1 4 2 64.70 9.60 1.4407 5 2 1 65.28 2.16 1.4293 3 2 6 66.96 4.21 1.3976 1 4 3 67.25 4.58 1.3922 4 2 5 67.65 1.95 1.3850 2 4 2 68.58 1.86 1.3684 6 0 1 68.80 1.54 1.3645 5 2 3 68.94 2.51 1.3622 5 0 5 69.43 1.26 1.3536 0 4 4 71.41 1.43 1.3210 4 0 7 71.46 9.23 1.3201 3 4 1 72.94 3.03 1.2969 3 4 2 73.64 4.68 1.2864 2 4 4 74.03 7.09 1.2805 2 2 8 74.93 1.24 1.2673 1 4 5 77.80 1.28 1.2276 6 2 2 78.21 2.44 1.2222 4 4 0 78.69 2.58 1.2160 4 4 1 78.72 1.61 1.2155 4 0 8 79.08 1.71 1.2110 4 2 7 79.77 2.98 1.2022 3 0 9 80.24 2.49 1.1964 1 4 6 80.75 1.30 1.1901 1 0 10 82.01 2.11 1.1749 7 0 1 82.22 1.37 1.1725 2 2 9 82.51 1.36 1.1691 4 4 3 88.12 5.28 1.1086 5 2 7 88.20 3.35 1.1078 1 2 10 88.26 1.83 1.1071 3 4 6 89.15 1.03 1.0984 5 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.