Brackebuschite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R100087 Foley J A, Hughes J M, Lange D The Canadian Mineralogist 35 (1997) 1027-1033 The atomic arrangement of brackebuschite, redefined as Pb2(Mn,Fe)(VO4)2(OH), and comments on Mn octahedra _database_code_amcsd 0005530 CELL PARAMETERS: 7.6840 6.1400 8.9700 90.000 111.760 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.32780 -0.25000 0.40200 1.000 2.010 Pb -0.26430 -0.25000 0.25140 1.000 1.660 Mn 0.00000 0.00000 0.00000 1.000 0.700 V 0.55560 0.75000 0.82600 1.000 1.000 V 0.95800 0.75000 0.66150 1.000 0.500 O 0.49000 0.97800 0.70100 1.000 1.500 O 0.45200 0.75000 0.95500 1.000 3.100 O 0.79800 0.75000 0.93700 1.000 1.000 O 0.72900 0.75000 0.54200 1.000 3.700 O -0.01000 0.00900 0.22000 1.000 1.700 O 0.07400 0.75000 0.53600 1.000 1.500 OH 0.17500 0.75000 0.07900 1.000 2.200 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 97.37915457 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.62 18.44 8.3308 0 0 1 12.40 2.20 7.1365 1 0 0 17.95 50.66 4.9426 0 1 1 19.07 3.89 4.6544 1 1 0 19.14 10.88 4.6367 1 0 1 19.47 4.34 4.5597 -1 1 1 20.31 3.53 4.3715 -1 0 2 21.33 6.18 4.1654 0 0 2 23.20 2.10 3.8346 -2 0 1 24.05 23.34 3.7001 1 1 1 24.95 3.42 3.5682 2 0 0 25.00 3.48 3.5612 -1 1 2 25.85 15.46 3.4470 0 1 2 26.18 13.77 3.4042 -2 0 2 27.42 100.00 3.2524 -2 1 1 28.54 7.37 3.1279 1 0 2 28.94 4.51 3.0851 2 1 0 29.09 39.34 3.0700 0 2 0 29.89 37.59 2.9894 -1 0 3 30.01 13.38 2.9772 -2 1 2 30.70 5.98 2.9125 2 0 1 31.05 13.25 2.8806 0 2 1 31.73 7.16 2.8201 1 2 0 31.98 3.76 2.7986 -1 2 1 32.12 57.57 2.7871 1 1 2 32.24 2.03 2.7769 0 0 3 32.71 2.13 2.7380 -2 0 3 33.34 4.13 2.6878 -1 1 3 34.07 9.61 2.6314 2 1 1 35.74 8.04 2.5124 -1 2 2 35.91 9.70 2.5006 -2 1 3 36.35 3.22 2.4713 0 2 2 37.82 7.32 2.3788 3 0 0 38.21 4.08 2.3555 -3 1 1 38.69 21.06 2.3272 2 2 0 38.92 8.86 2.3142 1 0 3 39.53 9.20 2.2798 -2 2 2 39.72 1.34 2.2695 -3 0 3 40.67 2.82 2.2182 3 1 0 41.20 1.08 2.1910 1 2 2 41.30 1.45 2.1858 -2 0 4 42.19 23.21 2.1418 -1 2 3 42.46 2.03 2.1287 -3 1 3 43.08 12.76 2.0997 -1 1 4 43.25 8.61 2.0918 3 0 1 43.97 1.55 2.0592 -2 1 4 44.33 7.28 2.0434 -2 2 3 45.64 5.36 1.9876 0 3 1 45.83 2.60 1.9801 3 1 1 46.02 1.04 1.9723 0 1 4 47.42 9.90 1.9173 -4 0 2 48.41 2.53 1.8804 3 2 0 48.43 1.76 1.8796 2 0 3 48.53 14.16 1.8760 -3 1 4 48.63 3.49 1.8724 1 3 1 49.31 9.59 1.8480 1 2 3 49.43 3.45 1.8437 -4 0 3 49.63 2.44 1.8369 0 3 2 49.96 1.62 1.8256 1 0 4 49.98 2.34 1.8250 -3 2 3 50.42 3.53 1.8101 -4 1 1 50.52 1.24 1.8066 -1 2 4 50.55 14.65 1.8056 -2 3 1 51.20 2.45 1.7841 4 0 0 51.49 1.88 1.7747 -1 0 5 51.77 3.08 1.7658 -4 1 3 52.14 2.41 1.7541 -2 3 2 52.28 6.63 1.7499 1 1 4 52.97 17.44 1.7287 3 2 1 53.06 3.92 1.7259 3 1 2 53.51 12.09 1.7126 1 3 2 53.77 1.87 1.7049 -1 1 5 53.86 2.25 1.7021 -4 0 4 54.26 3.59 1.6906 -3 0 5 54.82 1.65 1.6745 2 3 1 55.12 1.36 1.6662 0 0 5 55.41 1.33 1.6582 -3 2 4 56.07 2.50 1.6403 -4 1 4 56.10 1.90 1.6393 -2 3 3 56.60 11.06 1.6262 -4 2 2 57.30 2.97 1.6080 0 1 5 58.39 1.28 1.5806 -4 2 3 59.07 1.30 1.5639 2 0 4 59.84 2.53 1.5456 3 0 3 60.23 7.49 1.5365 -1 2 5 60.29 8.13 1.5350 0 4 0 61.15 1.75 1.5155 2 1 4 61.43 3.29 1.5092 -1 3 4 62.10 2.27 1.4947 -2 0 6 63.77 2.78 1.4595 -5 1 1 65.79 5.11 1.4194 -3 3 4 65.88 3.65 1.4178 -3 1 6 65.92 1.10 1.4169 4 1 2 66.86 1.69 1.3993 -2 4 2 67.18 4.16 1.3935 2 2 4 67.36 4.48 1.3902 5 1 0 67.36 1.46 1.3902 -4 3 1 67.90 2.59 1.3805 3 2 3 68.36 1.08 1.3722 -4 2 5 68.50 1.29 1.3698 -4 3 3 68.74 5.20 1.3655 -1 4 3 68.93 2.75 1.3624 1 3 4 68.96 1.17 1.3617 -5 0 5 69.59 1.40 1.3510 3 3 2 70.01 1.60 1.3439 -2 2 6 71.02 1.66 1.3273 5 0 1 72.18 1.06 1.3087 -4 3 4 72.62 1.48 1.3019 2 1 5 73.12 1.08 1.2943 5 2 0 73.26 1.32 1.2921 0 3 5 73.41 1.60 1.2898 3 4 0 74.12 1.61 1.2792 1 4 3 74.75 1.79 1.2700 4 1 3 75.09 1.97 1.2651 0 2 6 75.91 1.13 1.2534 -2 1 7 76.06 3.91 1.2514 -6 1 3 76.54 3.96 1.2447 -5 2 5 77.06 2.26 1.2375 3 4 1 77.69 1.45 1.2291 -5 1 6 77.88 1.40 1.2266 -6 1 4 79.06 1.33 1.2112 -5 3 1 80.08 2.85 1.1983 -4 4 2 80.30 1.14 1.1956 4 2 3 80.31 1.20 1.1954 5 1 2 81.00 1.88 1.1871 -3 3 6 81.61 1.15 1.1797 -4 4 3 82.37 2.26 1.1707 5 3 0 82.48 3.01 1.1695 -2 5 1 82.57 3.03 1.1684 0 1 7 83.56 1.53 1.1571 2 0 6 84.82 2.13 1.1431 1 5 2 85.43 1.39 1.1365 -3 4 5 89.38 1.05 1.0962 4 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.