Rodalquilarite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061063 Feger C R, Kolis J W, Gorny K, Pennington C Journal of Solid State Chemistry 143 (1999) 254-259 Rodalquilarite revisited: the hydrothermal synthesis and structural reinvestigation of H3Fe2(TeO3)4Cl Locality: synthetic CELL PARAMETERS: 5.1160 6.6290 8.9510 73.380 77.850 76.670 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) H 0.44340 0.44430 0.80800 1.000 7.106 H 0.00000 0.50000 0.00000 1.000 7.106 Fe 0.27610 -0.14520 0.55600 1.000 0.576 Te 0.11979 0.34044 0.68799 1.000 0.592 Te 0.33835 0.16583 0.16942 1.000 0.695 O 0.19300 0.59240 0.53850 1.000 0.711 O 0.36300 0.13710 0.58370 1.000 0.947 O 0.40500 0.31640 0.80560 1.000 1.026 O 0.54300 0.28570 0.26100 1.000 1.026 O 0.11300 0.03790 0.35520 1.000 0.790 O 0.09800 0.42710 0.12670 1.000 1.184 Cl 0.00000 0.00000 0.00000 1.000 1.390 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 36.20120998 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.44 28.83 8.4734 0 0 1 14.18 7.47 6.2461 0 1 0 18.04 1.94 4.9180 1 0 0 19.65 3.83 4.5178 0 -1 1 20.86 92.27 4.2587 1 1 0 20.97 23.20 4.2367 0 0 2 22.22 9.95 4.0008 0 1 2 22.26 5.29 3.9932 -1 0 1 24.72 33.93 3.6014 1 1 2 25.00 4.80 3.5620 -1 1 0 25.54 51.72 3.4884 1 0 2 26.12 7.34 3.4112 -1 -1 1 26.86 100.00 3.3195 -1 1 1 27.45 13.48 3.2489 1 -1 1 27.87 41.74 3.2012 0 2 1 28.25 38.89 3.1589 0 -1 2 28.58 11.47 3.1231 0 2 0 29.33 6.58 3.0456 1 2 1 29.89 39.00 2.9889 -1 0 2 31.00 6.17 2.8845 1 2 0 31.04 11.08 2.8808 0 2 2 31.33 18.16 2.8551 0 1 3 31.41 44.24 2.8480 1 2 2 31.68 1.41 2.8245 0 0 3 32.26 1.03 2.7749 1 1 3 32.35 6.17 2.7678 -1 1 2 32.95 34.85 2.7184 0 -2 1 33.35 6.93 2.6869 1 -1 2 34.07 27.13 2.6318 1 0 3 34.09 31.86 2.6298 -1 -1 2 35.57 11.90 2.5242 2 1 1 36.43 23.74 2.4661 2 0 1 36.54 2.72 2.4590 2 0 0 36.68 6.61 2.4499 1 2 3 36.76 1.89 2.4446 2 1 0 37.07 8.17 2.4250 -1 2 1 37.21 2.84 2.4163 0 2 3 37.56 19.52 2.3945 2 1 2 39.16 9.83 2.3001 -1 0 3 39.58 8.54 2.2768 1 -2 1 39.72 3.79 2.2693 -2 0 1 39.91 2.78 2.2589 0 -2 2 40.14 2.85 2.2463 -1 1 3 40.92 2.15 2.2056 -2 -1 1 41.25 3.81 2.1886 2 2 2 41.39 5.78 2.1814 1 -1 3 41.43 4.44 2.1796 1 1 4 41.45 14.71 2.1783 0 1 4 41.86 3.28 2.1582 1 3 1 42.37 3.69 2.1333 2 1 3 42.45 18.43 2.1294 2 2 0 42.47 1.54 2.1285 1 3 2 42.72 6.29 2.1168 2 -1 1 43.25 10.34 2.0919 -1 -2 2 43.38 2.16 2.0861 0 3 2 43.83 3.18 2.0653 1 0 4 44.04 9.53 2.0563 1 3 0 44.16 9.44 2.0506 1 2 4 45.79 2.69 1.9817 1 3 3 46.16 5.57 1.9664 -1 2 3 46.25 4.67 1.9630 2 -1 2 47.06 1.90 1.9309 -2 -2 1 47.33 12.63 1.9205 0 3 3 47.38 3.02 1.9186 -2 -1 2 48.27 4.24 1.8855 -2 1 2 48.71 7.19 1.8693 -1 -3 1 48.72 13.58 1.8692 0 -1 4 49.32 9.48 1.8477 2 1 4 49.41 1.19 1.8444 -1 0 4 49.45 8.14 1.8431 2 3 2 50.01 4.61 1.8239 -1 3 1 50.62 5.81 1.8032 -1 3 0 50.70 6.67 1.8007 2 2 4 50.81 1.96 1.7971 1 -1 4 51.30 4.40 1.7810 -2 2 0 51.62 1.69 1.7706 1 1 5 51.84 6.09 1.7635 -1 3 2 52.03 7.82 1.7576 2 -1 3 52.14 2.40 1.7541 2 3 0 52.16 3.65 1.7536 -2 2 1 52.29 3.07 1.7497 0 1 5 52.33 8.59 1.7482 1 -2 3 52.46 1.25 1.7442 2 0 4 52.85 3.84 1.7324 2 -2 1 53.03 6.01 1.7268 -2 0 3 53.16 1.41 1.7230 1 2 5 53.45 2.47 1.7142 0 3 4 53.62 5.10 1.7091 1 -3 1 53.74 2.67 1.7056 -2 -2 2 53.80 3.25 1.7040 3 1 1 53.82 2.58 1.7033 -1 2 4 53.89 1.20 1.7013 -1 -1 4 54.80 13.49 1.6751 -2 1 3 54.80 1.98 1.6751 0 2 5 55.35 5.26 1.6598 -2 2 2 55.41 1.43 1.6582 -1 -3 2 55.41 3.40 1.6581 3 0 1 55.57 4.87 1.6538 -2 -1 3 55.96 3.81 1.6433 -1 3 3 56.16 2.50 1.6377 1 4 1 56.35 5.72 1.6327 2 3 4 56.45 1.08 1.6301 3 2 1 56.50 5.32 1.6288 3 2 2 56.66 2.55 1.6244 2 -2 2 57.26 9.34 1.6089 0 4 1 57.87 9.21 1.5933 1 4 3 57.88 1.99 1.5932 2 1 5 58.79 4.41 1.5706 3 2 3 58.84 4.10 1.5694 1 3 5 58.99 9.26 1.5658 -3 -1 1 59.17 4.25 1.5615 0 4 0 59.72 1.24 1.5485 -1 1 5 60.03 2.23 1.5412 0 -1 5 60.48 8.10 1.5308 -1 0 5 60.77 9.68 1.5241 3 0 3 60.83 2.19 1.5228 2 4 2 60.99 9.63 1.5192 -3 1 0 61.28 3.57 1.5127 1 -1 5 61.31 3.65 1.5121 0 3 5 61.45 2.96 1.5090 2 0 5 61.58 10.95 1.5059 0 -3 3 61.67 3.45 1.5040 2 4 1 62.15 7.10 1.4936 -1 -2 4 62.69 7.15 1.4820 1 1 6 62.84 3.36 1.4787 2 3 5 62.94 3.95 1.4767 -1 2 5 62.95 1.03 1.4765 -3 -2 1 63.01 2.60 1.4752 3 3 1 63.05 1.77 1.4743 -3 1 1 63.18 3.51 1.4717 3 2 4 63.18 1.36 1.4716 0 -4 1 63.29 2.28 1.4693 -1 -4 1 63.59 5.40 1.4632 -2 -3 2 63.59 2.49 1.4632 -2 3 0 63.74 1.32 1.4601 -1 -3 3 65.13 2.59 1.4323 -2 -1 4 65.61 1.77 1.4229 -1 4 2 65.77 2.26 1.4199 -2 3 2 65.78 7.13 1.4196 3 3 0 66.17 2.90 1.4122 0 0 6 67.16 1.84 1.3938 -3 1 2 67.51 2.89 1.3875 2 2 6 67.80 1.02 1.3822 1 3 6 68.02 1.80 1.3783 1 4 5 68.70 3.16 1.3663 2 -1 5 69.55 1.66 1.3517 -2 -4 1 69.72 2.31 1.3488 2 -3 2 69.86 1.92 1.3464 3 1 5 70.89 1.87 1.3293 2 4 5 71.00 1.26 1.3276 2 3 6 71.40 1.85 1.3212 1 -2 5 71.60 3.33 1.3179 3 4 2 72.07 1.44 1.3105 1 5 1 72.43 1.63 1.3048 -1 0 6 72.63 1.24 1.3018 -2 1 5 72.78 1.94 1.2995 1 -1 6 72.94 4.11 1.2970 3 -2 2 73.37 2.52 1.2905 -1 4 4 73.49 1.84 1.2887 0 5 2 74.36 1.87 1.2756 4 1 1 74.40 4.82 1.2750 1 -4 2 74.55 1.94 1.2730 4 1 2 74.94 2.62 1.2672 3 4 4 75.24 2.39 1.2629 2 5 3 75.89 3.10 1.2537 -2 3 4 75.95 2.21 1.2528 -2 -1 5 76.13 1.19 1.2503 2 5 1 76.28 1.49 1.2483 -2 -4 2 76.69 1.69 1.2427 4 1 3 77.03 2.31 1.2380 -3 -2 3 77.06 4.38 1.2376 0 2 7 77.08 1.50 1.2373 -3 -3 2 77.66 1.45 1.2295 4 0 0 77.90 1.00 1.2263 -1 -4 3 78.17 3.40 1.2228 1 3 7 78.27 3.76 1.2215 -2 4 0 78.60 3.90 1.2172 0 5 4 79.12 1.21 1.2105 0 0 7 79.18 1.40 1.2096 2 -2 5 79.21 1.27 1.2093 -1 3 6 79.24 1.62 1.2089 -3 0 4 79.30 1.29 1.2082 0 4 6 79.62 1.23 1.2041 4 3 2 79.74 3.49 1.2026 -1 -5 1 79.91 2.44 1.2005 3 3 6 80.42 1.65 1.1941 4 3 3 80.74 1.66 1.1901 4 3 1 80.98 1.22 1.1873 -3 3 0 81.54 2.16 1.1805 -1 5 2 81.74 1.22 1.1782 0 -3 5 81.75 1.06 1.1780 -2 -3 4 82.10 1.36 1.1739 2 5 5 82.53 2.48 1.1689 -4 -2 1 83.33 1.76 1.1596 2 -3 4 83.34 1.25 1.1596 2 0 7 83.59 1.45 1.1568 -1 1 7 83.74 2.85 1.1550 4 -1 2 83.98 1.45 1.1523 -3 3 2 84.09 1.50 1.1511 3 -2 4 84.46 1.56 1.1470 1 -3 5 85.44 2.43 1.1364 4 2 5 85.50 1.69 1.1357 1 -1 7 85.60 3.26 1.1346 -4 0 2 85.98 3.36 1.1306 -3 2 4 86.69 1.24 1.1231 -2 2 6 86.84 1.19 1.1216 2 4 7 86.96 1.44 1.1204 1 5 6 88.44 1.46 1.1054 -1 4 6 88.71 1.84 1.1027 3 1 7 89.36 1.84 1.0964 -3 0 5 89.59 1.72 1.0942 3 5 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.