Rodalquilarite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130549 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 _database_code_amcsd 0013969 CELL PARAMETERS: 5.1125 6.6530 9.0100 73.368 78.048 76.638 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: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 41.27360334 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.37 25.17 8.5338 0 0 1 14.13 6.47 6.2666 0 1 0 18.04 1.67 4.9169 1 0 0 19.56 3.33 4.5379 0 -1 1 20.82 20.29 4.2669 0 0 2 20.82 79.71 4.2668 1 1 0 22.07 8.69 4.0272 0 1 2 22.19 4.59 4.0064 -1 0 1 24.66 29.37 3.6105 1 1 2 24.98 4.14 3.5640 -1 1 0 25.49 44.68 3.4948 1 0 2 26.01 6.38 3.4253 -1 -1 1 26.79 86.57 3.3278 -1 1 1 27.43 11.61 3.2510 1 -1 1 27.76 36.25 3.2132 0 2 1 28.09 33.94 3.1763 0 -1 2 28.49 9.95 3.1333 0 2 0 29.24 5.70 3.0540 1 2 1 29.72 34.08 3.0055 -1 0 2 30.89 9.67 2.8950 0 2 2 30.90 5.36 2.8937 1 2 0 31.10 15.90 2.8754 0 1 3 31.30 38.41 2.8574 1 2 2 31.45 1.24 2.8446 0 0 3 32.19 5.38 2.7806 -1 1 2 32.82 30.29 2.7285 0 -2 1 33.28 5.99 2.6922 1 -1 2 33.90 27.84 2.6444 -1 -1 2 33.94 23.59 2.6414 1 0 3 35.58 10.22 2.5232 2 1 1 36.47 20.35 2.4635 2 0 1 36.52 5.75 2.4604 1 2 3 36.55 2.34 2.4585 2 0 0 36.74 1.63 2.4462 2 1 0 36.98 7.08 2.4309 -1 2 1 36.98 2.50 2.4308 0 2 3 37.57 16.77 2.3940 2 1 2 38.90 8.62 2.3152 -1 0 3 39.51 7.38 2.2806 1 -2 1 39.66 3.27 2.2727 -2 0 1 39.73 2.43 2.2690 0 -2 2 39.89 2.49 2.2597 -1 1 3 40.82 1.86 2.2106 -2 -1 1 41.14 12.93 2.1942 0 1 4 41.21 3.89 2.1908 1 1 4 41.21 3.28 2.1908 2 2 2 41.25 5.02 2.1885 1 -1 3 41.71 2.85 2.1654 1 3 1 42.31 1.34 2.1361 1 3 2 42.33 3.19 2.1351 2 1 3 42.37 15.94 2.1334 2 2 0 42.74 5.40 2.1157 2 -1 1 43.02 9.04 2.1025 -1 -2 2 43.19 1.88 2.0947 0 3 2 43.62 2.77 2.0751 1 0 4 43.87 8.29 2.0635 1 3 0 43.93 8.25 2.0612 1 2 4 45.59 2.35 1.9900 1 3 3 45.92 4.87 1.9763 -1 2 3 46.25 4.02 1.9629 2 -1 2 46.91 1.66 1.9368 -2 -2 1 47.09 11.03 1.9300 0 3 3 47.19 2.63 1.9259 -2 -1 2 48.13 3.68 1.8907 -2 1 2 48.39 11.93 1.8810 0 -1 4 48.50 6.26 1.8769 -1 -3 1 49.05 1.04 1.8573 -1 0 4 49.21 8.21 1.8515 2 1 4 49.34 7.05 1.8470 2 3 2 49.87 4.00 1.8286 -1 3 1 50.51 5.03 1.8071 -1 3 0 50.56 5.79 1.8053 2 2 4 50.58 1.71 1.8046 1 -1 4 51.27 3.79 1.7820 -2 2 0 51.31 1.49 1.7807 1 1 5 51.66 5.30 1.7695 -1 3 2 51.88 2.71 1.7625 0 1 5 51.98 6.75 1.7591 2 -1 3 51.99 2.09 1.7589 2 3 0 52.08 3.15 1.7560 -2 2 1 52.16 7.47 1.7537 1 -2 3 52.36 1.08 1.7474 2 0 4 52.77 5.26 1.7348 -2 0 3 52.83 3.31 1.7330 2 -2 1 52.83 1.24 1.7329 1 2 5 53.13 2.17 1.7239 0 3 4 53.48 2.26 1.7134 -1 2 4 53.50 4.42 1.7128 1 -3 1 53.50 1.06 1.7127 -1 -1 4 53.50 2.33 1.7126 -2 -2 2 53.83 2.79 1.7030 3 1 1 54.39 1.75 1.6867 0 2 5 54.56 11.79 1.6821 -2 1 3 55.14 1.25 1.6658 -1 -3 2 55.20 4.57 1.6639 -2 2 2 55.27 4.27 1.6620 -2 -1 3 55.47 2.92 1.6566 3 0 1 55.70 3.33 1.6504 -1 3 3 55.95 2.18 1.6434 1 4 1 56.17 4.97 1.6376 2 3 4 56.50 4.57 1.6287 3 2 2 56.62 2.19 1.6255 2 -2 2 57.05 8.13 1.6144 0 4 1 57.62 8.04 1.5997 1 4 3 57.68 1.73 1.5982 2 1 5 58.49 3.60 1.5780 1 3 5 58.78 3.79 1.5708 3 2 3 58.90 8.00 1.5680 -3 -1 1 58.95 3.70 1.5667 0 4 0 59.26 1.09 1.5594 -1 1 5 59.60 1.96 1.5512 0 -1 5 60.00 7.16 1.5418 -1 0 5 60.64 1.90 1.5270 2 4 2 60.81 8.30 1.5232 3 0 3 60.89 3.21 1.5215 0 3 5 60.95 3.13 1.5200 1 -1 5 61.00 8.28 1.5189 -3 1 0 61.25 2.57 1.5133 2 0 5 61.28 9.58 1.5126 0 -3 3 61.48 3.00 1.5083 2 4 1 61.73 6.24 1.5027 -1 -2 4 62.27 6.29 1.4910 1 1 6 62.49 3.47 1.4863 -1 2 5 62.59 2.93 1.4842 2 3 5 62.93 2.25 1.4770 3 3 1 62.94 1.18 1.4766 0 -4 1 63.00 1.52 1.4754 -3 1 1 63.02 1.99 1.4751 -1 -4 1 63.13 3.03 1.4728 3 2 4 63.29 4.72 1.4693 -2 -3 2 63.38 1.16 1.4675 -1 -3 3 63.51 2.15 1.4649 -2 3 0 64.71 2.28 1.4405 -2 -1 4 65.38 1.54 1.4274 -1 4 2 65.59 1.96 1.4234 -2 3 2 65.64 2.56 1.4223 0 0 6 65.65 6.18 1.4223 3 3 0 67.02 1.59 1.3964 -3 1 2 67.19 2.52 1.3932 2 2 6 67.63 1.58 1.3852 1 4 5 68.49 2.75 1.3700 2 -1 5 69.25 1.45 1.3567 -2 -4 1 69.62 2.00 1.3505 2 -3 2 69.77 1.66 1.3479 3 1 5 70.58 1.63 1.3344 2 4 5 70.65 1.10 1.3333 2 3 6 71.04 1.62 1.3270 1 -2 5 71.45 2.89 1.3203 3 4 2 71.77 1.25 1.3151 1 5 1 71.83 1.44 1.3143 -1 0 6 72.14 1.09 1.3094 -2 1 5 72.34 1.71 1.3063 1 -1 6 72.95 3.53 1.2968 3 -2 2 72.98 2.20 1.2963 -1 4 4 73.18 1.61 1.2933 0 5 2 74.17 4.19 1.2785 1 -4 2 74.41 1.60 1.2749 4 1 1 74.62 1.67 1.2718 4 1 2 74.77 2.26 1.2697 3 4 4 74.96 2.08 1.2670 2 5 3 75.40 1.94 1.2606 -2 -1 5 75.52 2.70 1.2589 -2 3 4 75.85 1.04 1.2544 2 5 1 75.90 1.30 1.2536 -2 -4 2 76.41 3.87 1.2465 0 2 7 76.67 2.01 1.2429 -3 -2 3 76.77 1.45 1.2416 4 1 3 76.77 1.31 1.2416 -3 -3 2 77.59 2.99 1.2304 1 3 7 77.68 1.24 1.2292 4 0 0 78.12 3.25 1.2235 -2 4 0 78.18 3.41 1.2226 0 5 4 78.45 1.07 1.2191 0 0 7 78.61 1.12 1.2170 -1 3 6 78.74 1.13 1.2154 0 4 6 78.84 1.41 1.2141 -3 0 4 78.93 1.22 1.2129 2 -2 5 79.38 3.04 1.2071 -1 -5 1 79.59 1.06 1.2045 4 3 2 79.67 2.11 1.2035 3 3 6 80.40 1.42 1.1944 4 3 3 80.68 1.43 1.1910 4 3 1 80.92 1.05 1.1880 -3 3 0 81.22 1.06 1.1843 0 -3 5 81.24 1.88 1.1842 -1 5 2 81.72 1.18 1.1784 2 5 5 82.38 2.14 1.1706 -4 -2 1 82.84 1.27 1.1653 -1 1 7 82.91 1.09 1.1645 2 0 7 83.12 1.52 1.1621 2 -3 4 83.80 1.25 1.1543 -3 3 2 83.83 2.44 1.1540 4 -1 2 84.02 1.29 1.1519 3 -2 4 84.04 1.36 1.1517 1 -3 5 84.91 1.48 1.1421 1 -1 7 85.41 2.09 1.1367 4 2 5 85.44 2.82 1.1364 -4 0 2 85.60 2.92 1.1346 -3 2 4 86.05 1.09 1.1299 -2 2 6 86.33 1.04 1.1269 2 4 7 86.41 1.25 1.1261 1 5 6 87.81 1.28 1.1117 -1 4 6 88.41 1.60 1.1057 3 1 7 88.80 1.60 1.1019 -3 0 5 89.26 1.49 1.0974 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.