Roselite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150066 Hawthorne F C, Ferguson R B The Canadian Mineralogist 15 (1977) 36-42 The crystal structure of roselite _database_code_amcsd 0005135 CELL PARAMETERS: 5.8050 12.8910 5.6260 90.000 107.500 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.485 0.583 Co 0.00000 0.00000 0.00000 0.515 0.583 Ca 0.56180 0.12160 0.23070 1.000 0.553 As 0.21612 0.12035 0.56689 1.000 0.325 O 0.94220 0.17390 0.49740 1.000 0.836 O 0.28100 0.05310 0.83840 1.000 0.614 O 0.23680 0.03520 0.34230 1.000 0.691 O 0.43820 0.20600 0.57190 1.000 0.583 Wa 0.81540 0.13860 0.96470 1.000 0.640 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: 22.67853861 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.74 17.66 6.4455 0 2 0 17.43 27.36 5.0870 1 1 0 17.91 12.05 4.9536 0 1 1 20.47 8.81 4.3383 -1 1 1 21.15 7.76 4.1998 1 2 0 23.74 23.18 3.7481 -1 2 1 26.25 26.81 3.3945 1 3 0 26.58 40.77 3.3540 0 3 1 27.29 11.66 3.2682 1 1 1 27.68 37.92 3.2227 0 4 0 28.40 27.01 3.1423 -1 3 1 29.86 100.00 2.9924 1 2 1 32.14 2.81 2.7852 1 4 0 32.34 4.15 2.7682 2 0 0 32.37 28.33 2.7654 -2 1 1 32.41 35.93 2.7621 -1 0 2 33.17 6.50 2.7008 -1 1 2 33.40 9.71 2.6828 0 0 2 34.14 7.61 2.6265 0 1 2 34.60 33.26 2.5922 -2 2 1 35.29 1.80 2.5435 2 2 0 38.52 1.08 2.3372 1 5 0 38.69 5.50 2.3271 2 3 0 38.75 4.04 2.3238 0 5 1 38.76 1.07 2.3235 -1 3 2 39.75 1.16 2.2676 -2 1 2 40.08 15.56 2.2499 -1 5 1 41.56 2.61 2.1732 2 1 1 41.59 2.45 2.1716 1 0 2 41.64 1.83 2.1692 -2 2 2 42.50 2.12 2.1270 -2 4 1 43.08 8.96 2.0999 2 4 0 43.13 26.54 2.0972 -1 4 2 43.38 1.90 2.0861 2 2 1 44.00 4.55 2.0579 1 2 2 45.27 3.14 2.0030 1 6 0 46.65 1.29 1.9472 -1 6 1 46.88 2.60 1.9381 1 3 2 47.57 1.43 1.9116 -3 1 1 47.71 3.58 1.9063 -2 5 1 48.29 1.51 1.8847 -1 5 2 48.58 7.62 1.8740 -2 4 2 49.00 4.21 1.8589 0 5 2 49.21 4.91 1.8515 -3 2 1 49.38 2.11 1.8454 3 0 0 49.92 6.27 1.8268 3 1 0 50.33 24.13 1.8130 1 6 1 50.69 1.11 1.8009 1 4 2 50.71 3.62 1.8002 -1 2 3 53.14 18.63 1.7234 0 2 3 53.31 3.41 1.7184 -1 3 3 53.54 13.06 1.7115 -2 6 1 53.91 4.23 1.7008 -2 2 3 54.03 1.36 1.6973 2 6 0 54.08 9.73 1.6957 3 3 0 54.30 2.59 1.6893 2 0 2 54.74 1.70 1.6770 0 6 2 54.78 1.07 1.6756 2 5 1 54.81 1.66 1.6750 2 1 2 55.66 2.44 1.6512 0 3 3 56.41 2.65 1.6313 -2 3 3 57.16 6.12 1.6114 0 8 0 57.55 7.83 1.6015 3 4 0 57.97 2.43 1.5909 3 1 1 58.95 11.58 1.5668 -3 4 2 59.32 3.33 1.5580 1 1 3 59.41 3.38 1.5557 3 2 1 59.92 2.85 1.5438 -2 7 1 60.37 2.55 1.5333 2 7 0 60.41 2.43 1.5322 -1 7 2 60.74 3.95 1.5249 -3 1 3 61.03 3.61 1.5183 0 7 2 61.12 1.62 1.5163 -1 5 3 61.83 1.21 1.5006 3 5 0 62.03 14.92 1.4962 2 4 2 63.28 1.06 1.4696 0 5 3 63.97 1.48 1.4554 -2 5 3 64.82 2.31 1.4384 -2 7 2 64.89 1.49 1.4370 -3 6 1 66.05 7.39 1.4145 -4 2 1 66.11 1.42 1.4134 2 7 1 66.13 2.32 1.4130 2 5 2 66.44 3.49 1.4072 -4 1 2 66.58 2.52 1.4045 1 7 2 66.62 4.27 1.4039 -1 0 4 67.27 9.01 1.3918 -1 8 2 67.70 2.20 1.3841 4 0 0 67.86 1.87 1.3811 -2 0 4 68.23 5.71 1.3746 0 6 3 68.31 1.23 1.3732 -2 1 4 68.89 4.43 1.3630 -2 6 3 69.97 1.74 1.3446 -4 3 2 70.58 1.54 1.3345 -1 3 4 71.23 1.08 1.3238 2 1 3 71.51 2.54 1.3194 -3 5 3 71.55 1.30 1.3187 1 9 1 71.79 3.30 1.3148 -2 3 4 72.51 1.23 1.3036 3 7 0 73.74 2.24 1.2849 3 6 1 74.20 3.32 1.2781 -2 9 1 74.45 1.90 1.2744 -4 2 3 76.82 1.94 1.2409 -4 5 2 77.68 1.72 1.2292 4 2 1 78.21 1.99 1.2223 1 0 4 78.86 1.09 1.2138 3 8 0 79.60 5.13 1.2044 1 10 1 79.77 2.85 1.2022 4 3 1 79.81 1.76 1.2018 -4 6 1 79.86 1.83 1.2011 2 9 1 80.07 1.84 1.1985 -3 8 2 80.52 2.14 1.1929 -3 4 4 81.63 1.74 1.1794 -3 7 3 82.16 1.94 1.1732 -2 10 1 82.78 3.22 1.1660 2 8 2 84.03 1.12 1.1518 -4 0 4 84.51 1.18 1.1465 1 11 0 84.84 4.41 1.1428 1 4 4 86.38 2.33 1.1264 4 5 1 86.77 2.09 1.1224 -4 7 2 87.75 1.20 1.1123 -4 6 3 88.04 2.99 1.1094 3 2 3 88.25 1.51 1.1073 5 0 0 88.49 1.36 1.1049 -2 7 4 88.75 1.18 1.1024 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.