Roselite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100191 Hawthorne F C, Ferguson R B The Canadian Mineralogist 15 (1977) 36-42 The crystal structure of roselite _database_code_amcsd 0005135 CELL PARAMETERS: 5.8230 12.9120 5.6366 90.000 107.520 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.485 0.585 Co 0.00000 0.00000 0.00000 0.515 0.585 Ca 0.56180 0.12160 0.23070 1.000 0.555 As 0.21612 0.12035 0.56689 1.000 0.326 O 0.94220 0.17390 0.49740 1.000 0.840 O 0.28100 0.05310 0.83840 1.000 0.616 O 0.23680 0.03520 0.34230 1.000 0.694 O 0.43820 0.20600 0.57190 1.000 0.586 Wa 0.81540 0.13860 0.96470 1.000 0.643 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 22.51521953 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.72 17.62 6.4560 0 2 0 17.38 27.38 5.1012 1 1 0 17.87 12.03 4.9623 0 1 1 20.42 8.81 4.3491 -1 1 1 21.10 7.76 4.2099 1 2 0 23.68 23.17 3.7565 -1 2 1 26.20 26.81 3.4018 1 3 0 26.53 40.72 3.3597 0 3 1 27.23 11.66 3.2754 1 1 1 27.63 37.87 3.2280 0 4 0 28.34 27.01 3.1489 -1 3 1 29.79 100.00 2.9987 1 2 1 32.07 2.81 2.7907 1 4 0 32.24 4.16 2.7764 2 0 0 32.28 28.40 2.7736 -2 1 1 32.34 35.93 2.7678 -1 0 2 33.10 6.50 2.7063 -1 1 2 33.34 9.71 2.6876 0 0 2 34.07 7.61 2.6312 0 1 2 34.50 33.34 2.5995 -2 2 1 35.19 1.81 2.5506 2 2 0 38.44 1.08 2.3416 1 5 0 38.59 5.51 2.3331 2 3 0 38.68 1.06 2.3280 -1 3 2 38.68 4.03 2.3277 0 5 1 39.64 1.17 2.2734 -2 1 2 40.00 15.56 2.2540 -1 5 1 41.45 2.61 2.1787 2 1 1 41.50 2.45 2.1759 1 0 2 41.53 1.83 2.1745 -2 2 2 42.39 2.13 2.1322 -2 4 1 42.97 8.97 2.1049 2 4 0 43.05 26.55 2.1012 -1 4 2 43.26 1.91 2.0912 2 2 1 43.91 4.55 2.0619 1 2 2 45.19 3.15 2.0066 1 6 0 46.56 1.29 1.9507 -1 6 1 46.78 2.60 1.9418 1 3 2 47.41 1.43 1.9175 -3 1 1 47.59 3.59 1.9106 -2 5 1 48.19 1.51 1.8882 -1 5 2 48.46 7.63 1.8783 -2 4 2 48.91 4.21 1.8621 0 5 2 49.06 4.93 1.8571 -3 2 1 49.23 2.12 1.8510 3 0 0 49.76 6.30 1.8322 3 1 0 50.23 24.14 1.8162 1 6 1 50.59 1.11 1.8042 1 4 2 50.61 3.62 1.8036 -1 2 3 53.04 18.64 1.7265 0 2 3 53.21 3.41 1.7216 -1 3 3 53.42 13.09 1.7152 -2 6 1 53.78 4.24 1.7045 -2 2 3 53.90 1.36 1.7009 2 6 0 53.92 9.77 1.7004 3 3 0 54.17 2.59 1.6931 2 0 2 54.64 1.70 1.6798 0 6 2 54.66 1.07 1.6792 2 5 1 54.68 1.66 1.6787 2 1 2 55.56 2.44 1.6541 0 3 3 56.27 2.65 1.6348 -2 3 3 57.06 6.12 1.6140 0 8 0 57.39 7.86 1.6057 3 4 0 57.80 2.44 1.5951 3 1 1 58.78 11.62 1.5708 -3 4 2 59.19 3.33 1.5609 1 1 3 59.24 3.39 1.5598 3 2 1 59.78 2.85 1.5469 -2 7 1 60.23 2.56 1.5364 2 7 0 60.30 2.43 1.5349 -1 7 2 60.56 3.96 1.5288 -3 1 3 60.92 3.61 1.5208 0 7 2 61.00 1.62 1.5190 -1 5 3 61.65 1.22 1.5044 3 5 0 61.88 14.95 1.4994 2 4 2 63.16 1.06 1.4721 0 5 3 63.82 1.48 1.4584 -2 5 3 64.67 2.31 1.4413 -2 7 2 64.71 1.49 1.4405 -3 6 1 65.83 7.44 1.4187 -4 2 1 65.96 1.42 1.4162 2 7 1 65.98 2.33 1.4159 2 5 2 66.21 3.50 1.4114 -4 1 2 66.45 2.52 1.4070 1 7 2 66.48 4.27 1.4065 -1 0 4 67.14 9.02 1.3943 -1 8 2 67.47 2.21 1.3882 4 0 0 67.71 1.88 1.3839 -2 0 4 68.09 5.71 1.3769 0 6 3 68.15 1.23 1.3760 -2 1 4 68.73 4.44 1.3657 -2 6 3 69.74 1.75 1.3485 -4 3 2 70.43 1.55 1.3369 -1 3 4 71.06 1.08 1.3266 2 1 3 71.32 2.55 1.3225 -3 5 3 71.41 1.30 1.3210 1 9 1 71.63 3.30 1.3175 -2 3 4 72.32 1.23 1.3066 3 7 0 73.54 2.24 1.2878 3 6 1 74.03 3.32 1.2805 -2 9 1 74.21 1.90 1.2779 -4 2 3 76.57 1.95 1.2443 -4 5 2 77.43 1.72 1.2326 4 2 1 78.04 2.00 1.2245 1 0 4 78.65 1.09 1.2165 3 8 0 79.43 5.13 1.2065 1 10 1 79.51 2.86 1.2054 4 3 1 79.55 1.76 1.2049 -4 6 1 79.68 1.83 1.2034 2 9 1 79.86 1.84 1.2011 -3 8 2 80.30 2.15 1.1956 -3 4 4 81.42 1.74 1.1820 -3 7 3 81.97 1.94 1.1754 -2 10 1 82.59 3.22 1.1682 2 8 2 83.77 1.13 1.1547 -4 0 4 84.33 1.18 1.1484 1 11 0 84.65 4.40 1.1449 1 4 4 86.10 2.33 1.1293 4 5 1 86.50 2.09 1.1252 -4 7 2 87.48 1.20 1.1151 -4 6 3 87.79 3.00 1.1118 3 2 3 87.92 1.52 1.1106 5 0 0 88.28 1.36 1.1070 -2 7 4 88.46 1.18 1.1052 4 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.