{\rtf1\ansi\deff0{\fonttbl{\f0\fnil\fcharset0 Courier New;}} {\*\generator Msftedit 5.41.15.1507;}\viewkind4\uc1\pard\lang1033\f0\fs20 Romerite\par Diffraction data computed using the structure from the paper listed below, \par along with the cell parameters refined from the powder pattern of R060820\par Fanfani L, Nunzi A, Zanazzi P F\par American Mineralogist 55 (1970) 78-89\par The crystal structure of roemerite\par \par CELL PARAMETERS: 6.4630 15.3090 6.3410 90.530 101.080 85.730\par SPACE GROUP: P-1 \par \par ATOM X Y Z OCCUPANCY ISO(B)\par Fe 0.00000 0.00000 0.00000 1.000 1.922\par Fe 0.33850 0.32040 0.59415 1.000 1.182\par S 0.59285 0.16794 0.36415 1.000 1.527\par S 0.75980 0.38682 0.90730 1.000 1.340\par O 0.43090 0.20817 0.48397 1.000 2.454\par O 0.58301 0.21947 0.16464 1.000 3.059\par O 0.80677 0.16991 0.49380 1.000 2.385\par O 0.53956 0.07819 0.32383 1.000 3.323\par O 0.62142 0.33029 0.75584 1.000 2.755\par O 0.64356 0.42242 0.06814 1.000 2.475\par O 0.82510 0.45660 0.78307 1.000 2.670\par O 0.94487 0.33021 0.00778 1.000 2.211\par O 0.25089 0.04938 -0.12957 1.000 4.161\par O 0.11209 0.04923 0.31091 1.000 3.523\par O 0.17529 -0.11732 0.09135 1.000 4.327\par O 0.25760 0.25577 0.84407 1.000 2.179\par O 0.03495 0.30719 0.44316 1.000 2.046\par O 0.21791 0.43565 0.69570 1.000 2.422\par O 0.37811 0.38822 0.33431 1.000 2.303\par H 0.33700 0.01800 -0.17500 1.000 1.000\par H 0.27600 0.11700 -0.13400 1.000 1.000\par H 0.23300 0.06300 0.35000 1.000 1.000\par H 0.06500 0.09500 0.35800 1.000 1.000\par H 0.17000 -0.14100 0.20500 1.000 1.000\par H 0.22500 -0.14700 0.01400 1.000 1.000\par H 0.34300 0.23100 0.93500 1.000 1.000\par H 0.16000 0.27700 0.90800 1.000 1.000\par H -0.04000 0.25900 0.44000 1.000 1.000\par H 0.01100 0.30200 0.31100 1.000 1.000\par H 0.30000 0.47700 0.78900 1.000 1.000\par H 0.05500 0.43100 0.70900 1.000 1.000\par H 0.33700 0.44000 0.31500 1.000 1.000\par H 0.46000 0.38900 0.23700 1.000 1.000\par \par X-RAY WAVELENGTH: 1.541838\par BOUNDS ON TWO THETA: 5.0 90.0\par LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 14 +/- 5\par MAX. ABS. INTENSITY / VOLUME**2: 7.931408657 \par The INTENSITY cut off value is 1.00\par \par 2-THETA INTENSITY D-SPACING H K L\par 5.79 5.30 15.2663 0 1 0\par 11.59 8.73 7.6332 0 2 0\par 14.00 8.58 6.3251 1 0 0\par 14.76 4.38 6.0027 1 1 0\par 15.35 3.93 5.7728 0 1 1\par 15.56 3.41 5.6961 -1 1 0\par 17.43 23.90 5.0888 0 3 0\par 17.53 39.25 5.0578 1 2 0\par 17.97 9.15 4.9349 -1 0 1\par 18.44 100.00 4.8109 0 -2 1\par 18.60 9.40 4.7712 -1 -1 1\par 18.87 5.06 4.7022 -1 2 0\par 19.20 1.78 4.6236 -1 1 1\par 20.90 21.30 4.2495 -1 -2 1\par 21.59 19.26 4.1166 1 3 0\par 21.88 22.78 4.0629 1 0 1\par 21.97 64.25 4.0464 -1 2 1\par 22.35 31.11 3.9770 1 1 1\par 22.51 2.97 3.9493 0 3 1\par 22.63 1.42 3.9293 0 -3 1\par 22.94 1.28 3.8775 1 -1 1\par 23.31 2.91 3.8166 0 4 0\par 24.29 15.67 3.6648 1 2 1\par 24.44 4.68 3.6417 -1 -3 1\par 26.37 4.26 3.3804 1 4 0\par 27.35 3.41 3.2609 0 4 1\par 27.38 12.06 3.2570 1 3 1\par 28.19 24.26 3.1657 -1 4 0\par 28.22 1.54 3.1626 2 0 0\par 28.39 10.55 3.1434 2 1 0\par 28.69 1.97 3.1114 0 0 2\par 28.79 4.30 3.1007 -1 -4 1\par 28.81 2.09 3.0990 1 -3 1\par 29.11 3.24 3.0673 -2 0 1\par 29.25 1.06 3.0533 0 5 0\par 29.26 1.87 3.0522 -2 1 0\par 29.26 5.08 3.0518 0 1 2\par 29.30 10.40 3.0482 -2 -1 1\par 29.46 10.27 3.0320 -1 0 2\par 29.77 3.76 3.0014 2 2 0\par 30.37 19.65 2.9435 -1 4 1\par 30.65 1.97 2.9168 -2 -2 1\par 30.98 1.03 2.8864 0 2 2\par 31.10 10.00 2.8760 0 -2 2\par 31.41 2.15 2.8481 -2 2 0\par 31.58 5.04 2.8330 1 5 0\par 32.09 3.55 2.7888 -1 2 2\par 32.60 2.80 2.7467 0 5 1\par 32.74 2.60 2.7355 0 -5 1\par 33.01 4.95 2.7136 1 -4 1\par 33.04 3.33 2.7113 -2 -3 1\par 33.52 1.33 2.6732 -1 5 0\par 33.69 8.07 2.6606 0 3 2\par 33.95 10.71 2.6403 -1 -3 2\par 34.18 6.03 2.6232 2 0 1\par 34.32 10.15 2.6132 2 1 1\par 34.79 5.54 2.5790 1 1 2\par 35.08 5.41 2.5583 2 -1 1\par 35.19 1.08 2.5500 -2 3 1\par 35.20 1.21 2.5494 1 -1 2\par 35.27 2.30 2.5444 0 6 0\par 35.39 2.89 2.5363 -1 5 1\par 35.47 4.46 2.5308 2 2 1\par 35.50 4.20 2.5289 2 4 0\par 36.28 1.46 2.4761 -2 -4 1\par 36.89 1.88 2.4363 1 -2 2\par 37.22 3.47 2.4155 -2 1 2\par 37.31 11.61 2.4101 -1 -4 2\par 37.71 3.32 2.3856 -2 -2 2\par 38.14 7.44 2.3594 0 6 1\par 38.31 1.81 2.3494 1 3 2\par 39.64 1.52 2.2735 2 -3 1\par 40.76 2.73 2.2136 -1 6 1\par 40.88 2.83 2.2076 1 6 1\par 41.32 2.52 2.1850 1 4 2\par 42.55 2.49 2.1248 -2 -4 2\par 42.75 1.02 2.1154 1 -4 2\par 42.89 1.73 2.1086 1 -6 1\par 42.89 1.66 2.1084 3 0 0\par 43.37 1.90 2.0866 -3 -2 1\par 44.60 1.09 2.0315 2 0 2\par 44.67 2.42 2.0286 -2 -6 1\par 44.70 2.11 2.0273 2 1 2\par 44.96 2.69 2.0163 -1 7 0\par 45.12 1.74 2.0094 -3 2 1\par 45.32 3.08 2.0009 3 3 0\par 45.37 2.16 1.9990 0 -2 3\par 45.47 1.81 1.9947 -3 2 0\par 45.85 6.59 1.9789 -1 -6 2\par 45.96 4.32 1.9746 0 6 2\par 46.04 1.07 1.9715 -2 -5 2\par 47.23 1.07 1.9243 0 3 3\par 47.34 1.05 1.9204 -1 6 2\par 47.49 1.50 1.9144 -2 6 0\par 47.59 5.71 1.9109 -2 0 3\par 47.66 1.57 1.9083 0 8 0\par 47.73 1.35 1.9055 -2 -1 3\par 47.91 5.19 1.8987 -3 3 0\par 48.01 2.48 1.8949 -2 6 1\par 48.12 2.01 1.8910 3 1 1\par 48.65 2.54 1.8714 -2 -2 3\par 48.68 1.33 1.8706 -2 5 2\par 48.82 1.03 1.8656 1 8 0\par 49.13 2.19 1.8544 2 -3 2\par 49.24 2.06 1.8507 -1 -4 3\par 49.64 1.14 1.8365 -2 2 3\par 49.76 2.29 1.8324 2 4 2\par 49.91 1.75 1.8271 0 8 1\par 50.07 4.97 1.8218 0 -8 1\par 50.17 2.51 1.8185 0 -4 3\par 50.36 3.24 1.8121 3 3 1\par 50.51 2.27 1.8068 -3 -5 1\par 50.62 1.17 1.8031 1 -2 3\par 50.67 2.24 1.8015 -3 4 1\par 51.28 1.44 1.7815 0 -7 2\par 51.77 1.50 1.7658 -2 3 3\par 51.78 3.14 1.7655 -3 -4 2\par 52.32 1.44 1.7486 -1 8 1\par 52.42 1.53 1.7454 -1 7 2\par 52.52 1.30 1.7424 -1 -5 3\par 52.56 2.34 1.7411 3 4 1\par 52.65 1.28 1.7384 1 -3 3\par 52.84 1.52 1.7325 2 5 2\par 53.07 2.51 1.7256 -2 6 2\par 53.55 1.05 1.7113 -1 5 3\par 54.56 1.68 1.6820 -2 4 3\par 55.33 1.78 1.6603 1 -4 3\par 55.42 1.70 1.6580 3 5 1\par 57.26 2.44 1.6090 3 1 2\par 58.25 2.50 1.5838 2 -1 3\par 58.30 1.97 1.5828 -1 0 4\par 58.92 1.65 1.5674 -3 6 0\par 59.19 1.24 1.5611 -4 1 0\par 59.23 1.04 1.5601 3 -5 1\par 59.31 1.08 1.5582 -2 -6 3\par 59.55 1.01 1.5525 2 -2 3\par 59.67 2.00 1.5495 2 -6 2\par 60.18 1.00 1.5377 1 -9 1\par 60.51 1.29 1.5300 -2 -9 1\par 60.70 2.24 1.5258 2 7 2\par 60.73 1.08 1.5250 1 6 3\par 60.83 1.09 1.5227 -4 -4 1\par 61.59 1.35 1.5057 -1 3 4\par 62.05 1.21 1.4957 -2 -2 4\par 62.69 1.26 1.4820 -3 4 3\par 62.73 2.03 1.4811 -1 -10 1\par 63.38 1.16 1.4676 2 9 1\par 64.92 1.03 1.4364 4 3 1\par 66.99 1.24 1.3970 -1 8 3\par 67.85 1.26 1.3813 -4 5 1\par 68.62 2.36 1.3677 0 -10 2\par 69.49 2.02 1.3526 -3 2 4\par 69.82 1.38 1.3472 -1 10 2\par 74.57 1.01 1.2726 1 9 3\par 76.18 1.32 1.2496 2 -3 4\par ================================================================================\par XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs\par For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.\par \par }