Grandreefite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100012 Kampf A R American Mineralogist 76 (1991) 278-282 Grandreefite, Pb2F2SO4: Crystal structure and relationship to the lanthanide oxide sulfates, Ln2O2SO4 AMCSD#0001349 CELL PARAMETERS: 8.6670 4.4427 14.2910 90.000 107.418 90.000 SPACE GROUP: A2/a ATOM X Y Z OCCUPANCY ISO(B) Pb 0.07850 0.50890 0.15480 1.000 0.518 S 0.25000 0.05000 0.00000 1.000 0.200 F 0.12700 0.96700 0.24700 1.000 1.000 O 0.11500 0.25200 0.00300 1.000 1.100 O 0.29900 0.85800 0.09000 1.000 1.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 4 +/- 12 MAX. ABS. INTENSITY / VOLUME**2: 162.9019584 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.99 16.39 6.8179 0 0 2 21.03 34.20 4.2241 0 1 1 21.49 13.99 4.1348 2 0 0 21.54 16.13 4.1251 -2 0 2 26.14 14.53 3.4089 0 0 4 28.09 100.00 3.1771 0 1 3 28.40 48.68 3.1428 2 0 2 28.52 48.31 3.1300 -2 0 4 28.78 92.80 3.1021 -2 1 1 31.65 2.27 2.8267 2 1 1 31.72 1.58 2.8205 -2 1 3 32.23 1.27 2.7776 1 1 3 39.21 22.40 2.2977 2 1 3 39.33 23.04 2.2910 -2 1 5 39.66 14.61 2.2726 0 0 6 40.61 18.93 2.2213 0 2 0 41.68 21.84 2.1667 -4 0 2 42.82 6.28 2.1121 0 2 2 43.79 2.77 2.0674 4 0 0 43.90 1.99 2.0625 -4 0 4 46.40 5.54 1.9568 2 2 0 46.43 6.18 1.9558 -2 2 2 47.11 4.26 1.9289 -4 1 1 47.17 4.77 1.9269 -4 1 3 48.94 8.36 1.8611 0 2 4 49.66 19.80 1.8358 2 1 5 49.77 4.22 1.8320 4 0 2 49.81 19.10 1.8307 -2 1 7 49.97 4.49 1.8252 -4 0 6 50.30 19.93 1.8140 2 2 2 50.37 20.09 1.8115 -2 2 4 50.95 19.27 1.7925 4 1 1 51.09 18.45 1.7877 -4 1 5 51.21 12.00 1.7840 0 1 7 51.35 5.77 1.7794 2 0 6 51.52 6.12 1.7740 -2 0 8 58.06 8.30 1.5885 0 2 6 58.76 3.60 1.5714 4 0 4 59.02 3.37 1.5650 -4 0 8 59.61 14.76 1.5511 -4 2 2 61.25 1.17 1.5134 4 2 0 63.15 2.75 1.4722 0 3 1 65.04 6.35 1.4340 0 1 9 65.14 3.19 1.4320 2 0 8 65.33 2.84 1.4284 -2 0 10 66.11 2.13 1.4133 4 2 2 66.28 2.48 1.4102 -4 2 6 66.39 7.90 1.4080 0 3 3 66.75 6.50 1.4013 -2 3 1 67.44 4.47 1.3888 2 2 6 67.58 4.36 1.3862 -2 2 8 67.94 4.63 1.3798 4 1 5 68.02 4.02 1.3783 6 0 0 68.20 4.15 1.3750 -6 0 6 68.22 5.09 1.3747 -4 1 9 68.28 7.61 1.3737 -6 1 3 68.86 2.50 1.3636 0 0 10 72.96 2.77 1.2967 2 3 3 73.04 2.94 1.2955 -2 3 5 73.87 5.26 1.2829 4 2 4 74.11 4.94 1.2794 -4 2 8 74.35 2.83 1.2759 6 1 1 74.58 3.19 1.2724 -6 1 7 76.18 3.20 1.2496 2 1 9 76.38 3.26 1.2470 -2 1 11 78.54 1.31 1.2180 -4 3 1 78.57 1.52 1.2175 -4 3 3 79.42 1.07 1.2066 -6 2 2 79.48 1.49 1.2059 -6 2 4 79.66 3.16 1.2036 2 2 8 79.83 3.11 1.2014 -2 2 10 80.11 3.54 1.1979 4 1 7 80.46 3.27 1.1937 -4 1 11 80.47 4.68 1.1935 2 3 5 80.59 4.55 1.1921 -2 3 7 81.47 4.45 1.1813 4 3 1 81.59 4.19 1.1800 -4 3 5 81.68 2.61 1.1789 0 3 7 81.78 4.41 1.1776 6 1 3 82.12 4.03 1.1736 -6 1 9 82.33 4.33 1.1711 6 2 0 82.51 4.21 1.1692 -6 2 6 83.08 1.24 1.1626 6 0 4 83.12 4.02 1.1621 0 2 10 83.47 1.30 1.1580 -6 0 10 83.64 1.75 1.1562 4 0 8 84.02 1.79 1.1519 -4 0 12 85.44 1.35 1.1363 0 0 12 87.91 1.94 1.1107 0 4 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.