Dietzeite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130292 Burns P C, Hawthorne F C The Canadian Mineralogist 31 (1993) 313-319 The crystal structure of dietzeite, Ca2H20(IO3)2(CrO4), a heteropolyhedral framework mineral _database_code_amcsd 0005297 CELL PARAMETERS: 10.1366 7.2588 13.9830 90.000 106.607 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) I 0.05005 0.20302 0.77376 1.000 0.750 I 0.25614 0.23921 0.57448 1.000 0.813 Cr 0.43076 -0.20290 0.57850 1.000 0.892 Ca 0.69940 0.08520 0.70392 1.000 0.940 Ca 0.89940 0.25630 0.48855 1.000 0.924 O 0.12680 0.40820 0.84130 1.000 1.287 O -0.05040 0.30570 0.65810 1.000 1.374 O 0.27440 0.29990 0.70330 1.000 1.342 O 0.46640 -0.00910 0.64560 1.000 1.413 O 0.35240 -0.34670 0.63570 1.000 1.603 O 0.12900 0.05950 0.56390 1.000 1.279 O 0.68130 0.15380 0.53010 1.000 1.445 O 0.86680 0.59100 0.49520 1.000 1.224 O 0.90600 0.18310 0.82500 1.000 1.058 O 0.57180 -0.29240 0.56560 1.000 2.108 Wa 0.61090 0.38660 0.68370 1.000 2.511 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 6 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 20.97217636 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.10 57.75 9.7138 1 0 0 13.88 5.68 6.3825 0 1 1 15.24 39.98 5.8147 1 1 0 15.54 11.69 5.7022 -1 1 1 18.02 2.02 4.9233 0 1 2 18.11 67.92 4.8995 1 0 2 19.26 37.81 4.6076 -2 0 2 21.89 1.32 4.0610 1 1 2 22.02 21.06 4.0366 2 1 0 22.86 17.11 3.8901 -2 1 2 22.94 3.84 3.8771 -1 1 3 24.50 1.22 3.6340 2 1 1 24.53 86.51 3.6294 0 2 0 25.43 9.75 3.5032 0 2 1 25.53 100.00 3.4891 -1 0 4 25.54 4.89 3.4871 2 0 2 26.21 13.43 3.3998 1 2 0 26.39 8.23 3.3769 -1 2 1 26.61 4.02 3.3499 0 0 4 26.94 32.39 3.3093 -3 0 2 27.55 5.90 3.2379 3 0 0 27.69 4.87 3.2213 -2 0 4 27.71 4.84 3.2195 1 2 1 27.96 2.28 3.1912 0 2 2 28.38 25.29 3.1447 -1 1 4 28.39 81.64 3.1432 2 1 2 29.18 4.01 3.0606 -3 1 1 29.36 9.23 3.0416 0 1 4 29.67 51.51 3.0112 -3 1 2 30.22 17.12 2.9571 3 1 0 30.36 12.03 2.9444 -2 1 4 30.66 59.74 2.9164 1 2 2 31.38 28.44 2.8511 -2 2 2 31.77 3.04 2.8167 0 2 3 32.50 1.85 2.7546 -3 0 4 32.61 1.56 2.7456 2 2 1 32.67 5.55 2.7410 3 1 1 33.07 10.70 2.7091 1 1 4 33.26 1.62 2.6934 2 1 3 33.79 4.96 2.6530 -2 2 3 34.72 2.63 2.5836 1 2 3 34.84 4.77 2.5754 -3 1 4 35.54 3.64 2.5261 -4 0 2 35.70 28.86 2.5153 -1 2 4 35.71 3.71 2.5146 2 2 2 35.71 1.06 2.5141 0 1 5 36.27 15.29 2.4770 3 1 2 36.35 4.77 2.4716 -3 2 1 36.50 2.68 2.4616 0 2 4 36.75 15.58 2.4454 -3 2 2 37.02 1.04 2.4284 4 0 0 37.21 3.83 2.4162 3 2 0 37.32 8.65 2.4092 -2 2 4 37.71 27.73 2.3857 -4 1 2 38.34 10.25 2.3479 1 3 0 38.80 2.61 2.3211 2 1 4 38.84 1.02 2.3189 -4 1 3 39.03 2.21 2.3080 -3 1 5 39.11 4.10 2.3030 4 1 0 39.28 1.47 2.2939 3 2 1 39.29 1.60 2.2930 -2 0 6 39.35 1.58 2.2895 1 1 5 39.42 2.31 2.2859 1 3 1 39.78 2.46 2.2658 2 2 3 39.80 1.45 2.2651 -1 3 2 40.39 3.38 2.2333 0 0 6 40.73 7.47 2.2152 -1 2 5 40.75 1.82 2.2140 3 1 3 41.11 2.36 2.1959 -4 1 4 41.29 3.32 2.1865 -2 1 6 41.70 3.17 2.1657 2 3 0 41.75 1.13 2.1636 -2 2 5 41.90 3.09 2.1559 0 2 5 42.08 3.64 2.1475 -3 0 6 42.18 1.46 2.1422 -2 3 2 42.39 1.28 2.1324 3 2 2 42.49 5.34 2.1275 0 3 3 43.15 2.15 2.0963 2 3 1 44.63 3.16 2.0305 2 2 4 44.66 1.21 2.0290 -4 2 3 44.70 1.00 2.0273 -5 0 2 44.82 3.00 2.0223 2 1 5 44.91 4.69 2.0183 4 2 0 45.64 10.30 1.9879 2 3 2 45.93 7.12 1.9758 3 1 4 45.96 23.45 1.9748 1 1 6 46.16 2.38 1.9665 -3 3 1 46.29 4.44 1.9615 0 3 4 46.36 2.38 1.9587 -1 2 6 46.38 2.00 1.9576 3 2 3 46.49 7.45 1.9532 -3 3 2 46.73 12.78 1.9438 -4 0 6 46.76 1.93 1.9428 5 0 0 46.87 8.00 1.9382 3 3 0 46.88 2.10 1.9381 -5 0 4 46.97 3.82 1.9346 -2 3 4 47.82 9.35 1.9020 0 2 6 48.48 9.84 1.8776 -4 1 6 48.51 11.07 1.8767 5 1 0 48.60 2.08 1.8734 3 3 1 48.62 4.82 1.8725 -5 1 4 49.03 3.40 1.8580 2 3 3 49.31 4.53 1.8482 -3 2 6 49.68 4.07 1.8353 -4 2 5 50.28 3.35 1.8147 0 4 0 50.77 1.65 1.7983 0 4 1 50.84 3.55 1.7959 0 3 5 50.97 1.55 1.7919 5 1 1 51.24 14.18 1.7830 2 1 6 51.26 6.94 1.7823 3 3 2 51.31 3.03 1.7805 -1 4 1 52.08 3.64 1.7562 1 4 1 52.22 1.57 1.7516 0 4 2 52.36 7.93 1.7473 -4 3 2 52.38 1.44 1.7467 -1 4 2 52.43 1.54 1.7451 -4 3 1 52.45 5.60 1.7446 -2 0 8 52.46 1.54 1.7443 -1 2 7 52.67 1.01 1.7378 5 0 2 52.89 1.21 1.7311 -5 0 6 53.21 3.56 1.7215 2 3 4 53.24 2.13 1.7206 -4 3 3 53.46 3.07 1.7140 4 3 0 53.48 7.81 1.7135 -4 2 6 53.61 5.57 1.7096 -5 2 4 53.65 1.86 1.7085 1 3 5 53.88 4.73 1.7017 1 4 2 53.97 1.54 1.6990 -3 0 8 54.06 7.69 1.6963 -2 1 8 54.09 5.55 1.6953 4 1 4 54.28 1.92 1.6900 5 1 2 54.33 2.67 1.6885 -2 4 2 54.34 3.98 1.6882 -1 1 8 54.36 2.32 1.6876 -6 0 2 54.37 1.28 1.6874 -1 4 3 54.43 1.39 1.6856 -3 2 7 54.49 3.26 1.6839 -5 1 6 54.59 1.15 1.6812 0 4 3 54.73 1.23 1.6770 -1 3 6 54.76 2.28 1.6764 3 3 3 54.81 1.20 1.6750 0 0 8 55.04 1.81 1.6685 -4 3 4 55.14 2.87 1.6657 2 4 1 55.55 1.20 1.6543 -3 1 8 55.92 8.10 1.6444 -2 4 3 56.04 2.02 1.6411 0 3 6 56.05 1.47 1.6407 2 2 6 56.06 1.78 1.6405 -6 1 3 56.55 1.30 1.6274 1 4 3 56.87 4.07 1.6190 6 0 0 57.09 6.21 1.6133 -6 1 4 57.22 5.08 1.6100 -1 4 4 57.37 1.51 1.6061 -3 3 6 57.67 2.00 1.5983 -3 4 1 57.96 1.42 1.5912 -3 4 2 58.36 1.33 1.5811 -2 4 4 58.40 1.42 1.5801 6 1 0 58.54 1.42 1.5769 1 0 8 58.72 6.88 1.5724 -2 2 8 58.93 1.62 1.5674 5 2 2 59.00 2.94 1.5656 3 3 4 59.02 4.92 1.5651 1 3 6 59.90 2.50 1.5442 -5 3 1 60.13 3.81 1.5388 -3 2 8 60.15 1.59 1.5384 2 4 3 60.50 2.90 1.5303 -6 2 2 60.85 1.20 1.5223 -1 4 5 61.16 3.15 1.5154 -4 3 6 61.18 4.62 1.5149 5 3 0 61.66 3.64 1.5043 5 0 4 61.74 1.05 1.5026 -6 1 6 61.76 2.18 1.5021 4 3 3 62.85 6.55 1.4785 6 2 0 63.05 1.43 1.4743 -5 2 7 63.30 1.29 1.4692 5 3 1 63.41 1.37 1.4669 -5 1 8 63.45 1.18 1.4661 -5 3 5 63.54 3.71 1.4643 2 3 6 63.91 1.14 1.4566 3 3 5 64.06 2.03 1.4537 4 4 0 64.23 1.91 1.4502 6 1 2 64.42 2.37 1.4463 1 2 8 64.95 2.13 1.4358 1 3 7 64.95 1.43 1.4358 1 5 0 65.17 3.31 1.4314 2 1 8 65.35 1.26 1.4280 -2 2 9 65.65 1.97 1.4221 4 1 6 65.70 2.22 1.4213 1 5 1 66.00 2.26 1.4155 -7 1 2 66.02 1.12 1.4151 -2 3 8 66.05 3.74 1.4146 4 3 4 66.27 2.75 1.4104 -1 3 8 66.38 2.27 1.4084 0 4 6 66.40 4.17 1.4080 -7 1 4 66.40 2.80 1.4079 -5 3 6 67.39 5.40 1.3897 5 2 4 67.58 1.03 1.3861 -3 4 6 67.80 1.36 1.3822 -6 3 3 67.81 1.29 1.3819 -1 0 10 67.89 1.01 1.3807 0 5 3 67.89 2.34 1.3806 -4 4 5 68.08 2.14 1.3773 -6 0 8 68.67 2.09 1.3667 -7 0 6 68.73 2.04 1.3658 -6 3 4 69.20 1.40 1.3576 -1 1 10 70.23 1.99 1.3403 2 5 2 70.45 1.20 1.3365 -6 3 5 70.56 1.39 1.3347 -7 2 4 70.88 1.51 1.3295 -3 5 2 71.17 1.33 1.3247 -4 1 10 71.18 1.25 1.3247 -5 4 4 71.61 3.00 1.3177 0 1 10 71.63 2.76 1.3174 3 1 8 71.89 4.33 1.3134 -3 4 7 72.21 1.27 1.3083 6 3 1 72.52 1.04 1.3034 3 5 1 73.28 1.27 1.2918 2 4 6 73.30 1.40 1.2915 -1 2 10 73.50 3.39 1.2885 -5 0 10 73.55 1.85 1.2877 7 0 2 73.55 3.43 1.2877 -6 2 8 74.13 1.68 1.2790 -7 2 6 74.30 2.12 1.2765 0 5 5 74.48 2.33 1.2739 5 1 6 75.48 2.27 1.2595 1 1 10 75.60 1.21 1.2578 -4 5 1 75.61 1.82 1.2577 -2 4 8 75.79 1.07 1.2551 5 4 2 76.15 1.09 1.2501 2 3 8 76.26 1.29 1.2486 -4 5 3 76.72 1.08 1.2422 -7 3 3 76.77 2.81 1.2415 -7 1 8 76.81 1.36 1.2411 -8 1 2 77.19 1.62 1.2358 -6 4 2 77.29 1.27 1.2344 -7 3 4 78.01 1.62 1.2249 4 0 8 78.82 3.84 1.2143 -5 2 10 78.88 2.90 1.2136 7 2 2 79.31 1.86 1.2081 6 4 0 79.43 1.10 1.2065 -8 1 6 79.46 1.22 1.2062 1 2 10 79.95 1.04 1.2000 -1 3 10 80.14 1.00 1.1976 8 1 0 80.59 1.25 1.1920 1 6 1 81.82 1.35 1.1772 -4 3 10 81.92 1.86 1.1760 -5 5 1 82.10 1.23 1.1739 2 6 0 82.24 1.64 1.1722 0 3 10 82.26 1.34 1.1720 3 3 8 83.09 1.39 1.1624 6 0 6 83.25 2.09 1.1606 4 2 8 83.46 1.14 1.1581 5 4 4 83.55 1.69 1.1571 4 5 3 83.73 1.60 1.1552 -2 6 3 84.32 1.55 1.1486 -2 1 12 84.34 3.07 1.1484 -3 1 12 84.82 1.14 1.1430 -1 6 4 85.06 1.40 1.1404 -5 5 5 85.32 2.41 1.1377 -8 1 8 87.22 1.08 1.1177 1 6 4 87.23 1.00 1.1176 -7 3 8 88.22 1.27 1.1076 -3 2 12 88.28 2.40 1.1070 6 2 6 89.69 1.18 1.0933 -4 2 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.