Beta-roselite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R060830 Joswig W, Paulus E F, Liebscher B Zeitschrift fur Kristallographie 219 (2004) 341-342 Crystal structure of dicalcium (cobalt,magnesium) diarsenate dihydrate, Ca2(Co0.532Mg0.468)[AsO4]2*2H2O, hydrogen bonding in talmessite Locality: Bou-Azzer, Morocco CELL PARAMETERS: 5.8670 6.9550 5.5540 97.420 109.000 108.070 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca -0.29524 0.23736 0.34744 1.000 0.724 Co 0.00000 0.00000 0.00000 0.532 0.595 Mg 0.00000 0.00000 0.00000 0.468 0.595 As 0.33318 0.24575 0.67079 1.000 0.479 O 0.34050 0.12880 0.92130 1.000 0.792 O 0.23990 0.05050 0.40020 1.000 0.921 O 0.15370 0.39070 0.64120 1.000 0.816 O 0.64110 0.38490 0.71580 1.000 0.811 Ow -0.04630 0.27440 0.07370 1.000 0.715 H 0.08100 0.35800 0.12600 1.000 1.816 H -0.12300 0.30200 -0.03100 1.000 2.053 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 16.39714638 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.86 18.61 6.3916 0 1 0 17.25 4.88 5.1410 1 0 0 17.47 18.38 5.0764 0 0 1 17.62 36.56 5.0348 -1 1 0 19.23 16.95 4.6167 -1 0 1 19.35 6.47 4.5882 0 -1 1 22.55 10.47 3.9432 -1 1 1 24.94 30.14 3.5696 -1 -1 1 25.04 35.13 3.5564 0 1 1 26.01 3.85 3.4264 1 1 0 26.75 37.00 3.3330 -1 2 0 27.07 10.22 3.2934 1 -1 1 27.92 47.13 3.1958 0 2 0 28.95 28.86 3.0838 0 -2 1 29.12 89.54 3.0662 1 0 1 31.66 3.95 2.8258 -2 1 1 31.89 40.79 2.8062 1 -2 1 32.29 5.74 2.7725 -2 1 0 32.36 32.19 2.7665 -1 2 1 32.37 67.81 2.7660 -2 0 1 32.73 58.63 2.7358 -1 0 2 34.52 19.43 2.5982 0 -1 2 34.90 13.31 2.5705 2 0 0 35.36 1.91 2.5382 0 0 2 35.66 1.79 2.5174 -2 2 0 35.81 11.92 2.5079 -1 -2 1 36.70 1.39 2.4486 -1 1 2 36.87 2.04 2.4377 0 2 1 36.92 14.10 2.4346 -2 2 1 38.34 3.00 2.3474 1 2 0 38.74 13.01 2.3241 -2 -1 1 39.22 3.47 2.2969 -1 3 0 41.80 21.69 2.1610 -1 -2 2 42.43 1.26 2.1305 0 3 0 42.55 3.56 2.1245 2 1 0 42.85 3.43 2.1106 2 -2 1 43.84 15.02 2.0652 -2 3 0 44.53 10.73 2.0346 1 -2 2 44.96 9.56 2.0163 -1 3 1 45.24 13.80 2.0043 -1 2 2 46.03 3.73 1.9716 -2 2 2 46.47 1.92 1.9543 -3 1 1 48.29 16.69 1.8846 1 2 1 48.37 4.38 1.8816 -3 2 1 48.92 11.42 1.8617 -2 -2 1 49.63 1.85 1.8368 -3 1 0 49.77 1.91 1.8321 -1 0 3 50.06 8.23 1.8220 -3 2 0 50.80 9.46 1.7974 1 -3 2 51.18 4.37 1.7848 -2 -2 2 51.38 11.48 1.7782 0 2 2 51.48 1.94 1.7750 -3 0 2 51.91 1.70 1.7616 -2 0 3 52.26 1.53 1.7504 0 -1 3 52.29 1.71 1.7495 1 3 0 52.69 2.34 1.7371 1 1 2 53.47 16.60 1.7137 3 0 0 53.49 8.57 1.7132 2 2 0 53.53 9.16 1.7118 -3 2 2 53.72 14.04 1.7064 1 -4 1 53.86 2.96 1.7022 -2 -1 3 54.01 2.69 1.6979 -1 1 3 54.01 7.54 1.6979 -1 -2 3 54.21 19.97 1.6921 0 0 3 54.48 7.46 1.6844 0 -2 3 55.11 1.11 1.6665 -2 4 0 55.83 3.59 1.6467 2 -2 2 56.15 1.35 1.6382 2 -1 2 56.66 4.41 1.6245 -3 -1 2 57.69 7.47 1.5979 0 4 0 58.17 5.25 1.5858 3 -2 1 58.57 14.41 1.5761 -2 4 1 59.71 5.75 1.5487 -2 -2 3 60.13 5.41 1.5389 -3 0 3 60.22 3.40 1.5368 -2 2 3 60.38 6.47 1.5331 2 0 2 60.47 5.26 1.5310 -3 3 2 61.02 2.05 1.5184 1 -2 3 61.17 5.04 1.5150 3 -3 1 61.88 2.38 1.4994 -1 2 3 61.88 1.42 1.4994 -1 -3 3 62.32 2.51 1.4899 -2 -3 2 62.88 4.04 1.4780 -3 4 0 62.99 3.27 1.4756 1 2 2 63.83 1.62 1.4583 0 3 2 63.85 2.13 1.4578 2 2 1 63.95 5.12 1.4558 -4 2 1 64.12 3.73 1.4524 -4 1 1 64.39 1.57 1.4469 -3 2 3 65.27 4.59 1.4295 -3 -2 2 65.35 7.61 1.4279 -1 -4 2 66.14 2.37 1.4129 -4 2 2 66.66 10.93 1.4031 2 -4 2 67.44 3.91 1.3887 -4 3 1 67.57 1.63 1.3863 -4 2 0 67.74 1.20 1.3832 -2 4 2 67.75 4.75 1.3830 -4 0 2 67.85 1.99 1.3814 -1 -1 4 67.94 1.30 1.3798 -4 0 1 68.61 6.27 1.3679 -2 0 4 68.62 1.14 1.3676 -2 5 0 68.90 1.30 1.3629 -4 1 0 69.00 1.55 1.3610 -1 0 4 69.13 1.65 1.3589 -2 -1 4 69.15 1.97 1.3585 0 2 3 69.55 2.45 1.3516 -2 3 3 69.85 5.62 1.3465 0 -4 3 70.03 1.30 1.3435 2 -5 1 70.27 1.63 1.3396 -1 -2 4 70.47 5.46 1.3362 -1 4 2 70.53 1.38 1.3352 -3 4 2 70.66 4.76 1.3331 -3 -2 3 71.59 2.86 1.3181 3 2 0 71.71 2.70 1.3161 3 1 1 72.80 1.40 1.2991 0 -2 4 73.16 1.93 1.2936 -2 -2 4 74.34 1.19 1.2760 -4 4 1 74.75 2.35 1.2700 2 -3 3 75.13 1.00 1.2645 -4 -1 1 76.31 5.55 1.2479 -2 -4 1 76.61 1.84 1.2437 4 -2 1 76.92 1.38 1.2394 2 -5 2 77.04 5.51 1.2379 1 4 1 77.17 2.08 1.2361 2 3 1 78.05 1.32 1.2243 -2 2 4 78.59 3.10 1.2173 -4 4 2 78.80 3.31 1.2145 2 2 2 78.97 1.00 1.2124 4 -1 1 79.76 1.86 1.2024 -3 2 4 80.58 1.21 1.1922 1 -2 4 81.44 1.22 1.1817 1 -1 4 81.59 1.49 1.1799 -1 2 4 82.02 1.79 1.1749 0 -5 3 82.11 2.42 1.1738 4 -4 1 82.32 2.80 1.1713 -3 4 3 82.75 1.51 1.1663 3 2 1 83.37 1.08 1.1592 -3 5 2 83.82 1.01 1.1542 -4 0 4 84.66 2.30 1.1448 4 0 1 85.45 1.14 1.1363 -4 -2 1 85.66 3.02 1.1340 1 0 4 86.64 1.96 1.1237 -4 2 4 88.77 1.60 1.1021 3 -2 3 88.91 2.45 1.1008 1 -4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.