Whewellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data for R070655 Tazzoli V, Domeneghetti M C American Mineralogist 65 (1980) 327-334 The crystal structures of whewellite and weddellite: re-examination and comparison CELL PARAMETERS: 6.2830 14.5600 10.1160 90.000 109.590 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.96760 0.12430 0.05460 1.000 0.670 Ca 0.99680 0.12360 0.43570 1.000 0.660 C 0.98320 0.32010 0.24520 1.000 0.800 C 0.00090 0.42700 0.24920 1.000 0.770 C 0.51890 0.12660 0.18120 1.000 1.070 C 0.45050 0.11730 0.31310 1.000 1.080 O 0.97560 0.28260 0.13220 1.000 1.160 O 0.00660 0.46590 0.13950 1.000 1.140 O 0.97990 0.28190 0.35500 1.000 1.170 O 0.00730 0.46580 0.36140 1.000 1.210 O 0.36140 0.14180 0.06900 1.000 2.200 O 0.72450 0.12270 0.19740 1.000 1.160 O 0.24380 0.12290 0.29570 1.000 1.310 O 0.60730 0.10680 0.42640 1.000 2.240 H 0.48700 0.37200 0.05100 0.850 5.000 H 0.51000 0.36400 0.42600 0.860 5.000 H 0.53000 0.36700 0.32000 0.860 5.000 O 0.39320 0.34590 0.10220 0.850 1.810 O 0.59130 0.38290 0.39080 0.860 4.480 O 0.38800 0.39600 0.09900 0.150 1.800 O 0.58400 0.40900 0.39200 0.140 4.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 13 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 7.597057847 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.97 100.00 5.9193 1 0 0 15.32 29.57 5.7853 0 2 1 19.15 1.69 4.6358 -1 2 1 19.61 4.58 4.5265 -1 0 2 23.59 10.47 3.7714 1 2 1 24.45 88.47 3.6400 0 4 0 26.21 1.68 3.4002 0 3 2 26.93 1.77 3.3103 -1 3 2 28.79 3.23 3.1007 1 4 0 29.74 9.52 3.0037 -1 2 3 30.20 53.34 2.9597 2 0 0 30.71 10.03 2.9117 0 2 3 30.83 2.59 2.9003 2 1 0 30.91 8.08 2.8926 0 4 2 31.54 13.60 2.8366 -1 4 2 35.59 2.96 2.5226 -1 0 4 36.01 30.19 2.4938 -2 2 3 36.82 3.30 2.4411 2 2 1 37.27 6.48 2.4124 1 4 2 37.76 3.09 2.3826 0 0 4 38.27 31.23 2.3516 0 6 1 38.42 27.18 2.3430 1 2 3 38.85 1.96 2.3179 -2 4 2 39.23 2.92 2.2964 2 4 0 39.83 11.84 2.2633 -2 0 4 40.07 10.61 2.2503 -1 6 1 40.94 6.83 2.2046 2 0 2 42.52 4.07 2.1260 1 6 1 43.36 4.00 2.0870 -3 0 2 43.66 17.27 2.0734 -1 4 4 45.50 1.02 1.9935 0 4 4 45.56 1.69 1.9911 1 0 4 46.00 14.09 1.9731 3 0 0 46.46 4.63 1.9545 -1 6 3 46.60 11.05 1.9491 -1 2 5 47.03 8.42 1.9323 -3 2 3 47.13 5.45 1.9284 0 6 3 47.34 5.81 1.9202 -2 6 1 48.26 11.60 1.8857 2 4 2 49.00 4.11 1.8589 -2 2 5 49.43 8.38 1.8439 0 2 5 50.12 7.11 1.8200 0 8 0 50.26 1.62 1.8154 2 2 3 50.40 7.81 1.8106 -3 4 2 50.99 11.25 1.7910 -2 6 3 51.60 1.34 1.7712 2 6 1 52.77 1.91 1.7346 3 4 0 52.84 10.08 1.7326 1 6 3 53.93 1.89 1.7002 0 8 2 54.33 2.90 1.6886 -1 8 2 54.57 1.08 1.6818 -1 0 6 56.15 2.45 1.6381 -3 2 5 56.92 1.21 1.6178 1 2 5 58.22 3.44 1.5846 1 8 2 58.52 3.19 1.5771 -3 6 1 59.36 1.70 1.5569 -2 8 2 59.49 1.54 1.5539 -1 6 5 59.64 1.13 1.5503 2 8 0 59.85 4.79 1.5453 -3 6 3 60.66 3.60 1.5267 -1 4 6 60.89 1.76 1.5215 -4 2 3 61.77 1.98 1.5019 -2 4 6 62.62 1.64 1.4835 2 6 3 62.79 2.86 1.4798 4 0 0 63.12 2.02 1.4730 2 4 4 63.95 2.14 1.4558 0 4 6 64.70 1.49 1.4407 3 2 3 66.63 3.08 1.4035 2 8 2 67.16 2.61 1.3938 -3 4 6 68.07 1.60 1.3773 2 2 5 68.39 2.03 1.3717 -3 8 2 70.35 2.41 1.3383 0 2 7 72.11 1.23 1.3098 -4 6 3 72.61 2.51 1.3020 -4 6 1 75.65 1.07 1.2571 3 6 3 78.90 1.74 1.2133 0 12 0 80.87 1.15 1.1886 1 12 0 81.05 1.40 1.1864 -5 2 5 81.26 1.25 1.1839 5 0 0 81.44 3.51 1.1817 -1 10 5 82.35 1.67 1.1710 3 2 5 83.24 1.53 1.1607 -2 10 5 83.56 2.23 1.1571 0 10 5 83.88 2.17 1.1534 -3 4 8 85.83 2.30 1.1322 0 4 8 86.74 1.07 1.1227 2 12 0 88.92 1.52 1.1006 -3 10 5 89.14 2.23 1.0985 -5 4 6 89.57 1.16 1.0944 1 10 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.