Gaitite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130625 Keller P, Lissner F, Schleid T European Journal of Mineralogy 16 (2004) 353-359 The crystal structures of zincroselite and gaitite: Two natural polymorphs of Ca2Zn[AsO4]2*2H2O from Tsumeb, Namibia Note: c cell edge corrected by authors Locality: Tsumeb, Namibia _database_code_amcsd 0007063 CELL PARAMETERS: 5.8010 6.8830 5.4900 97.380 108.980 108.020 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.29405 0.76227 0.65237 1.000 0.774 Zn 0.00000 0.00000 0.00000 0.580 0.703 Mg 0.00000 0.00000 0.00000 0.420 0.703 As 0.33451 0.24613 0.67138 1.000 0.568 O 0.34290 0.12980 0.92180 1.000 0.884 O 0.24010 0.05040 0.40100 1.000 1.026 O 0.15520 0.39160 0.64200 1.000 0.876 O 0.64170 0.38510 0.71590 1.000 0.900 O 0.95410 0.27370 0.07360 1.000 0.876 H 0.08800 0.36000 0.13300 1.000 1.737 H 0.88300 0.29400 0.96700 1.000 2.914 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 15.82748845 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.99 24.71 6.3295 0 1 0 17.43 3.78 5.0866 1 0 0 17.67 15.99 5.0203 0 0 1 17.82 44.46 4.9781 -1 1 0 19.45 15.05 4.5636 -1 0 1 19.57 5.05 4.5358 0 -1 1 22.80 9.20 3.8998 -1 1 1 25.22 36.19 3.5310 -1 -1 1 25.30 41.70 3.5208 0 1 1 26.27 2.93 3.3929 1 1 0 27.04 42.75 3.2973 -1 2 0 27.39 13.33 3.2563 1 -1 1 28.20 47.05 3.1647 0 2 0 29.28 33.29 3.0506 0 -2 1 29.44 100.00 3.0340 1 0 1 32.04 5.58 2.7937 -2 1 1 32.26 40.59 2.7746 1 -2 1 32.66 5.21 2.7416 -2 1 0 32.71 36.58 2.7378 -1 2 1 32.74 76.54 2.7353 -2 0 1 33.13 65.70 2.7043 -1 0 2 34.94 22.44 2.5683 0 -1 2 35.29 12.42 2.5433 2 0 0 35.77 1.60 2.5101 0 0 2 36.08 2.30 2.4891 -2 2 0 36.19 14.13 2.4821 -1 -2 1 37.12 1.02 2.4217 -1 1 2 37.25 2.65 2.4141 0 2 1 37.35 13.70 2.4075 -2 2 1 38.73 4.05 2.3249 1 2 0 39.17 14.39 2.2996 -2 -1 1 39.65 4.27 2.2732 -1 3 0 39.74 1.03 2.2679 0 -2 2 42.01 1.23 2.1505 0 -3 1 42.29 21.30 2.1370 -1 -2 2 42.86 1.69 2.1098 0 3 0 43.01 4.77 2.1032 2 1 0 43.36 4.21 2.0868 2 -2 1 44.35 17.05 2.0425 -2 3 0 45.07 12.14 2.0114 1 -2 2 45.44 10.92 1.9961 -1 3 1 45.75 13.55 1.9834 -1 2 2 45.81 1.17 1.9807 2 0 1 46.58 4.42 1.9499 -2 2 2 47.03 2.37 1.9324 -3 1 1 48.79 16.49 1.8664 1 2 1 48.96 5.18 1.8603 -3 2 1 49.46 11.22 1.8428 -2 -2 1 50.22 2.57 1.8166 -3 1 0 50.38 1.64 1.8113 -1 0 3 50.67 7.78 1.8015 -3 2 0 51.42 10.65 1.7771 1 -3 2 51.78 5.14 1.7655 -2 -2 2 51.94 12.90 1.7604 0 2 2 52.12 1.71 1.7549 -3 0 2 52.56 1.48 1.7412 -2 0 3 52.84 2.03 1.7327 1 3 0 52.91 1.94 1.7304 0 -1 3 53.28 2.91 1.7194 1 1 2 54.06 9.54 1.6964 2 2 0 54.09 18.13 1.6955 3 0 0 54.20 10.06 1.6924 -3 2 2 54.34 15.59 1.6883 1 -4 1 54.54 3.54 1.6826 -2 -1 3 54.66 3.19 1.6793 -1 1 3 54.69 8.51 1.6784 -1 -2 3 54.86 21.77 1.6734 0 0 3 55.17 7.22 1.6649 0 -2 3 56.52 3.35 1.6282 2 -2 2 56.82 1.75 1.6202 2 -1 2 57.35 5.14 1.6067 -3 -1 2 57.38 1.14 1.6058 -1 3 2 58.31 8.47 1.5824 0 4 0 58.90 5.74 1.5681 3 -2 1 59.25 15.83 1.5597 -2 4 1 60.46 6.37 1.5312 -2 -2 3 60.90 6.05 1.5212 -3 0 3 60.95 3.88 1.5200 -2 2 3 61.09 7.18 1.5170 2 0 2 61.22 6.02 1.5141 -3 3 2 61.53 1.16 1.5071 1 -1 3 61.81 2.43 1.5011 1 -2 3 61.95 5.78 1.4979 3 -3 1 62.62 2.70 1.4836 -1 2 3 62.66 1.67 1.4826 -1 -3 3 63.05 2.75 1.4743 -2 -3 2 63.67 4.55 1.4616 -3 4 0 63.69 3.60 1.4610 1 2 2 64.53 1.81 1.4440 0 3 2 64.56 2.61 1.4436 2 2 1 64.77 5.40 1.4394 -4 2 1 64.93 3.74 1.4362 -4 1 1 65.22 1.45 1.4306 -3 2 3 65.96 1.26 1.4162 -4 1 2 66.06 5.02 1.4143 -3 -2 2 66.13 8.35 1.4130 -1 -4 2 67.00 2.24 1.3968 -4 2 2 67.52 11.71 1.3873 2 -4 2 68.32 4.50 1.3730 -4 3 1 68.44 1.93 1.3708 -4 2 0 68.55 1.06 1.3689 -2 4 2 68.62 5.20 1.3677 -4 0 2 68.75 2.23 1.3655 -1 -1 4 68.78 1.11 1.3648 -4 0 1 69.45 1.04 1.3533 -2 5 0 69.52 6.84 1.3521 -2 0 4 69.76 1.42 1.3480 -4 1 0 69.90 1.45 1.3456 -1 0 4 69.97 1.86 1.3446 0 2 3 70.05 1.81 1.3432 -2 -1 4 70.41 2.77 1.3372 -2 3 3 70.76 6.16 1.3315 0 -4 3 70.91 1.50 1.3290 2 -5 1 71.21 1.88 1.3241 -1 -2 4 71.28 6.08 1.3230 -1 4 2 71.42 1.23 1.3208 -3 4 2 71.57 4.64 1.3184 -3 -2 3 72.42 2.78 1.3049 3 2 0 72.56 3.12 1.3027 3 1 1 73.79 1.59 1.2841 0 -2 4 74.15 1.85 1.2787 -2 -2 4 75.33 1.03 1.2617 -4 4 1 75.76 2.66 1.2555 2 -3 3 76.07 1.24 1.2512 -4 -1 1 77.20 5.97 1.2356 -2 -4 1 77.63 1.71 1.2300 4 -2 1 77.92 6.04 1.2261 1 4 1 77.95 1.62 1.2257 2 -5 2 78.06 2.23 1.2243 2 3 1 79.09 1.25 1.2109 -2 2 4 79.65 3.39 1.2038 -4 4 2 79.75 3.19 1.2025 2 2 2 80.00 1.26 1.1993 4 -1 1 80.85 2.05 1.1889 -3 2 4 81.49 1.01 1.1812 -1 -5 2 81.70 1.10 1.1787 1 -2 4 81.98 1.02 1.1753 0 1 4 82.56 1.44 1.1686 1 -1 4 82.66 1.69 1.1673 -1 2 4 83.13 2.00 1.1620 0 -5 3 83.25 2.65 1.1606 4 -4 1 83.41 3.10 1.1587 -3 4 3 83.76 1.62 1.1548 3 2 1 84.47 1.02 1.1470 -3 5 2 85.77 2.44 1.1328 4 0 1 86.55 1.28 1.1246 -4 -2 1 86.83 3.30 1.1217 1 0 4 87.89 2.13 1.1109 -4 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.