Brackebuschite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050547 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 CELL PARAMETERS: 7.6030 6.1070 8.8700 90.000 112.060 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: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 5 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 100.7942882 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.76 18.37 8.2206 0 0 1 12.56 2.20 7.0464 1 0 0 13.12 1.00 6.7466 -1 0 1 18.10 50.95 4.9023 0 1 1 19.23 3.90 4.6150 1 1 0 19.43 10.77 4.5689 1 0 1 19.61 4.38 4.5276 -1 1 1 20.52 3.53 4.3276 -1 0 2 21.62 6.13 4.1103 0 0 2 23.44 2.09 3.7953 -2 0 1 24.33 23.24 3.6584 1 1 1 25.22 3.50 3.5309 -1 1 2 25.28 3.40 3.5232 2 0 0 26.13 15.40 3.4099 0 1 2 26.42 13.78 3.3733 -2 0 2 27.67 100.00 3.2235 -2 1 1 28.97 7.25 3.0822 1 0 2 29.25 39.70 3.0535 0 2 0 29.26 4.49 3.0518 2 1 0 30.23 37.33 2.9564 -1 0 3 30.27 13.40 2.9528 -2 1 2 31.15 5.88 2.8713 2 0 1 31.25 13.33 2.8624 0 2 1 31.94 7.20 2.8017 1 2 0 32.18 3.79 2.7818 -1 2 1 32.54 56.82 2.7516 1 1 2 32.68 2.01 2.7402 0 0 3 33.03 2.13 2.7123 -2 0 3 33.68 4.10 2.6610 -1 1 3 34.52 9.47 2.5984 2 1 1 36.00 8.07 2.4950 -1 2 2 36.24 9.67 2.4788 -2 1 3 36.66 3.23 2.4511 0 2 2 38.32 7.21 2.3488 3 0 0 38.62 4.04 2.3314 -3 1 1 39.04 20.97 2.3075 2 2 0 39.51 8.65 2.2809 1 0 3 39.82 9.20 2.2638 -2 2 2 40.10 1.33 2.2489 -3 0 3 41.18 2.78 2.1922 3 1 0 41.63 1.07 2.1692 1 2 2 41.74 1.43 2.1638 -2 0 4 42.56 23.11 2.1240 -1 2 3 42.85 2.02 2.1103 -3 1 3 43.58 12.59 2.0768 -1 1 4 43.89 8.42 2.0630 3 0 1 44.42 1.53 2.0396 -2 1 4 44.69 7.27 2.0278 -2 2 3 45.93 5.39 1.9760 0 3 1 46.46 2.55 1.9545 3 1 1 46.63 1.02 1.9478 0 1 4 47.94 9.76 1.8976 -4 0 2 48.92 2.50 1.8617 3 2 0 48.99 3.49 1.8595 1 3 1 48.99 14.05 1.8594 -3 1 4 49.20 1.71 1.8520 2 0 3 49.91 9.44 1.8273 1 2 3 49.94 3.42 1.8263 -4 0 3 50.00 2.44 1.8242 0 3 2 50.40 2.33 1.8108 -3 2 3 50.73 1.57 1.7996 1 0 4 50.90 14.66 1.7939 -2 3 1 51.01 3.48 1.7903 -4 1 1 51.04 1.23 1.7895 -1 2 4 51.90 2.38 1.7616 4 0 0 52.16 1.85 1.7535 -1 0 5 52.28 3.05 1.7497 -4 1 3 52.50 2.41 1.7429 -2 3 2 53.05 6.46 1.7262 1 1 4 53.61 17.10 1.7094 3 2 1 53.85 3.82 1.7023 3 1 2 53.98 12.00 1.6986 1 3 2 54.40 2.23 1.6866 -4 0 4 54.44 1.83 1.6854 -1 1 5 54.83 3.54 1.6744 -3 0 5 55.32 1.63 1.6607 2 3 1 55.90 1.32 1.6447 -3 2 4 55.92 1.33 1.6441 0 0 5 56.52 1.90 1.6281 -2 3 3 56.61 2.48 1.6258 -4 1 4 57.15 10.95 1.6118 -4 2 2 58.10 2.91 1.5876 0 1 5 58.93 1.27 1.5674 -4 2 3 60.03 1.25 1.5411 2 0 4 60.65 8.14 1.5267 0 4 0 60.82 2.45 1.5230 3 0 3 60.93 7.36 1.5206 -1 2 5 62.00 3.26 1.4968 -1 3 4 62.12 1.69 1.4942 2 1 4 62.87 2.22 1.4782 -2 0 6 64.59 2.72 1.4430 -5 1 1 66.34 5.07 1.4090 -3 3 4 66.61 3.59 1.4039 -3 1 6 66.96 1.07 1.3976 4 1 2 67.32 1.69 1.3909 -2 4 2 68.03 1.44 1.3782 -4 3 1 68.16 4.03 1.3758 2 2 4 68.31 4.36 1.3732 5 1 0 68.90 2.51 1.3628 3 2 3 69.02 1.07 1.3607 -4 2 5 69.10 1.28 1.3594 -4 3 3 69.26 5.18 1.3565 -1 4 3 69.69 1.16 1.3493 -5 0 5 69.75 2.69 1.3483 1 3 4 70.44 1.37 1.3368 3 3 2 70.82 1.56 1.3305 -2 2 6 72.13 1.61 1.3095 5 0 1 72.82 1.05 1.2988 -4 3 4 73.83 1.43 1.2835 2 1 5 74.06 1.59 1.2801 3 4 0 74.10 1.05 1.2796 5 2 0 74.13 1.30 1.2791 0 3 5 74.84 1.59 1.2687 1 4 3 76.01 1.73 1.2521 4 1 3 76.15 1.91 1.2500 0 2 6 76.92 1.11 1.2395 -2 1 7 76.97 3.84 1.2388 -6 1 3 77.31 3.91 1.2342 -5 2 5 77.83 2.24 1.2272 3 4 1 78.53 1.42 1.2181 -5 1 6 78.77 1.38 1.2150 -6 1 4 79.97 1.31 1.1997 -5 3 1 80.79 2.84 1.1895 -4 4 2 81.59 1.11 1.1799 4 2 3 81.65 1.16 1.1792 5 1 2 81.84 1.86 1.1770 -3 3 6 82.32 1.14 1.1714 -4 4 3 83.07 3.01 1.1627 -2 5 1 83.41 2.22 1.1587 5 3 0 83.90 2.95 1.1532 0 1 7 85.06 1.48 1.1404 2 0 6 85.52 2.12 1.1355 1 5 2 86.21 1.38 1.1282 -3 4 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.