Magnussonite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100027 Moore P B, Araki T American Mineralogist 64 (1979) 390-401 Magnussonite, manganese arsenite, a fluorite derivative structure CELL PARAMETERS: 19.6700 19.6700 19.6700 90.000 90.000 90.000 SPACE GROUP: Ia-3d ATOM X Y Z OCCUPANCY ISO(B) Mn 0.25000 0.37500 0.00000 0.950 0.700 Mg 0.25000 0.37500 0.00000 0.050 0.800 Mn 0.23263 0.12500 0.01737 0.330 0.700 Cu 0.23263 0.12500 0.01737 0.170 0.700 Mn 0.37500 0.26423 0.01423 0.940 0.700 Mg 0.37500 0.26423 0.01423 0.060 0.800 Mn 0.11266 0.36266 0.12500 0.900 0.700 Mg 0.11266 0.36266 0.12500 0.100 0.800 Mn 0.00750 0.01340 -0.00073 0.158 0.700 As 0.49912 0.36620 0.00839 1.000 0.600 O 0.56979 0.32014 0.03660 1.000 1.000 O 0.46116 0.31841 -0.05683 1.000 1.000 O 0.44445 0.33379 0.07270 1.000 1.000 Cl 0.14136 0.10864 0.12500 0.267 1.000 OH 0.14136 0.10864 0.12500 0.067 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 18 +/- 18 +/- 18 MAX. ABS. INTENSITY / VOLUME**2: 76.03079231 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.02 10.04 8.0302 2 1 1 16.87 3.34 5.2570 3 2 1 18.04 6.67 4.9175 4 0 0 22.14 2.80 4.0151 4 2 2 27.96 4.08 3.1909 6 1 1 28.70 21.24 3.1101 6 2 0 31.51 100.00 2.8391 4 4 4 33.48 2.41 2.6767 6 3 3 34.11 2.12 2.6285 6 4 2 36.55 33.99 2.4588 8 0 0 38.28 5.01 2.3510 6 5 3 38.85 1.72 2.3181 6 6 0 41.04 2.73 2.1992 8 4 0 44.67 1.34 2.0288 7 6 3 46.64 2.17 1.9476 7 7 2 46.64 1.52 1.9476 10 1 1 47.12 1.94 1.9288 8 6 2 50.40 1.39 1.8108 9 6 1 50.85 1.80 1.7956 10 4 2 52.64 39.41 1.7386 8 8 0 53.96 2.01 1.6992 10 5 3 53.96 1.92 1.6992 9 7 2 54.40 3.48 1.6867 8 6 6 56.11 1.46 1.6392 8 8 4 57.37 3.35 1.6060 10 7 1 57.79 1.37 1.5954 10 6 4 60.66 1.54 1.5267 11 6 3 62.66 22.51 1.4827 12 4 4 63.84 1.39 1.4580 11 6 5 65.79 6.02 1.4196 8 8 8 66.94 1.36 1.3979 14 1 1 67.32 1.42 1.3909 14 2 0 70.34 1.10 1.3384 10 10 4 72.94 1.16 1.2970 14 5 3 72.94 1.26 1.2970 15 2 1 72.94 1.00 1.2970 10 9 7 73.31 2.45 1.2914 14 6 0 77.67 2.83 1.2294 16 0 0 79.11 2.50 1.2106 14 8 2 84.80 1.69 1.1433 14 8 6 86.21 4.93 1.1282 12 12 4 89.03 4.97 1.0996 16 8 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.