Roselite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100174 Hawthorne F C, Ferguson R B The Canadian Mineralogist 15 (1977) 36-42 The crystal structure of roselite _database_code_amcsd 0005135 CELL PARAMETERS: 5.7990 12.8940 5.6230 90.000 107.420 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 0.485 0.582 Co 0.00000 0.00000 0.00000 0.515 0.582 Ca 0.56180 0.12160 0.23070 1.000 0.552 As 0.21612 0.12035 0.56689 1.000 0.324 O 0.94220 0.17390 0.49740 1.000 0.835 O 0.28100 0.05310 0.83840 1.000 0.613 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: 22.73120246 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.74 17.66 6.4470 0 2 0 17.44 27.31 5.0847 1 1 0 17.91 12.05 4.9534 0 1 1 20.49 8.78 4.3335 -1 1 1 21.16 7.75 4.1987 1 2 0 23.76 23.12 3.7452 -1 2 1 26.26 26.79 3.3943 1 3 0 26.57 40.76 3.3544 0 3 1 27.28 11.66 3.2688 1 1 1 27.67 37.93 3.2235 0 4 0 28.42 26.96 3.1408 -1 3 1 29.85 100.00 2.9930 1 2 1 32.14 2.81 2.7853 1 4 0 32.36 4.14 2.7665 2 0 0 32.41 28.21 2.7621 -2 1 1 32.44 35.83 2.7599 -1 0 2 33.20 6.48 2.6987 -1 1 2 33.40 9.71 2.6826 0 0 2 34.14 7.61 2.6263 0 1 2 34.64 33.15 2.5896 -2 2 1 35.30 1.80 2.5423 2 2 0 38.52 1.08 2.3374 1 5 0 38.71 5.49 2.3263 2 3 0 38.74 4.04 2.3242 0 5 1 38.78 1.06 2.3223 -1 3 2 39.80 1.16 2.2648 -2 1 2 40.08 15.55 2.2496 -1 5 1 41.56 2.60 2.1731 2 1 1 41.58 2.45 2.1720 1 0 2 41.68 1.82 2.1667 -2 2 2 42.53 2.11 2.1258 -2 4 1 43.09 8.95 2.0994 2 4 0 43.15 26.49 2.0964 -1 4 2 43.38 1.90 2.0861 2 2 1 43.99 4.55 2.0583 1 2 2 45.27 3.14 2.0032 1 6 0 46.65 1.29 1.9471 -1 6 1 46.87 2.60 1.9385 1 3 2 47.62 1.42 1.9096 -3 1 1 47.73 3.58 1.9054 -2 5 1 48.30 1.50 1.8842 -1 5 2 48.62 7.59 1.8726 -2 4 2 49.00 4.21 1.8591 0 5 2 49.26 4.89 1.8497 -3 2 1 49.42 2.11 1.8443 3 0 0 49.95 6.26 1.8258 3 1 0 50.32 24.13 1.8134 1 6 1 50.68 1.11 1.8013 1 4 2 50.74 3.61 1.7993 -1 2 3 53.15 18.62 1.7233 0 2 3 53.34 3.40 1.7176 -1 3 3 53.56 13.04 1.7110 -2 6 1 53.96 4.22 1.6991 -2 2 3 54.03 1.36 1.6971 2 6 0 54.11 9.71 1.6949 3 3 0 54.29 2.59 1.6896 2 0 2 54.73 1.70 1.6772 0 6 2 54.78 1.07 1.6757 2 5 1 54.80 1.66 1.6753 2 1 2 55.67 2.44 1.6511 0 3 3 56.46 2.64 1.6299 -2 3 3 57.15 6.12 1.6118 0 8 0 57.58 7.82 1.6008 3 4 0 57.98 2.43 1.5906 3 1 1 59.01 11.53 1.5653 -3 4 2 59.31 3.33 1.5582 1 1 3 59.42 3.38 1.5555 3 2 1 59.93 2.85 1.5434 -2 7 1 60.37 2.55 1.5332 2 7 0 60.42 2.43 1.5321 -1 7 2 60.82 3.93 1.5230 -3 1 3 61.02 3.61 1.5185 0 7 2 61.14 1.61 1.5159 -1 5 3 61.85 1.21 1.5002 3 5 0 62.02 14.93 1.4965 2 4 2 63.28 1.06 1.4696 0 5 3 64.01 1.47 1.4545 -2 5 3 64.84 2.30 1.4379 -2 7 2 64.92 1.49 1.4363 -3 6 1 66.10 1.42 1.4136 2 7 1 66.12 2.32 1.4133 2 5 2 66.12 7.36 1.4132 -4 2 1 66.53 3.47 1.4055 -4 1 2 66.56 2.52 1.4048 1 7 2 66.65 4.26 1.4033 -1 0 4 67.27 9.01 1.3918 -1 8 2 67.74 2.20 1.3833 4 0 0 67.93 1.87 1.3799 -2 0 4 68.22 5.71 1.3746 0 6 3 68.37 1.22 1.3721 -2 1 4 68.93 4.42 1.3623 -2 6 3 70.06 1.74 1.3431 -4 3 2 70.61 1.54 1.3340 -1 3 4 71.21 1.08 1.3241 2 1 3 71.53 1.30 1.3190 1 9 1 71.58 2.53 1.3182 -3 5 3 71.85 3.29 1.3139 -2 3 4 72.53 1.22 1.3033 3 7 0 73.74 2.23 1.2848 3 6 1 74.20 3.32 1.2780 -2 9 1 74.56 1.89 1.2728 -4 2 3 76.90 1.93 1.2398 -4 5 2 77.70 1.71 1.2290 4 2 1 78.20 1.99 1.2224 1 0 4 78.87 1.09 1.2136 3 8 0 79.57 5.13 1.2047 1 10 1 79.79 2.85 1.2020 4 3 1 79.84 1.83 1.2013 2 9 1 79.86 1.75 1.2011 -4 6 1 80.11 1.84 1.1979 -3 8 2 80.61 2.14 1.1918 -3 4 4 81.70 1.73 1.1786 -3 7 3 82.16 1.94 1.1732 -2 10 1 82.76 3.22 1.1662 2 8 2 84.16 1.12 1.1503 -4 0 4 84.49 1.18 1.1467 1 11 0 84.83 4.41 1.1430 1 4 4 86.40 2.33 1.1262 4 5 1 86.84 2.08 1.1216 -4 7 2 87.85 1.19 1.1113 -4 6 3 88.02 2.99 1.1096 3 2 3 88.32 1.51 1.1066 5 0 0 88.54 1.36 1.1044 -2 7 4 88.75 1.18 1.1023 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.