Ludlamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040152 Abrahams S C, Bernstein J L Journal of Chemical Physics 44 (1966) 2223-2229 Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K Sample: T = 298 K CELL PARAMETERS: 10.5460 4.6482 9.3176 90.000 100.527 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.701 Fe 0.17324 0.06801 0.32881 1.000 0.734 P 0.45353 0.96908 0.23790 1.000 0.573 O 0.03450 0.78470 0.19760 1.000 0.882 O 0.40870 0.15650 0.10070 1.000 0.811 O 0.33260 0.85430 0.29070 1.000 0.816 O 0.03570 0.35180 0.35880 1.000 0.874 O 0.17080 0.24220 0.10190 1.000 0.945 O 0.32820 0.38730 0.45630 1.000 0.993 H 0.14900 0.41400 0.05900 1.000 2.500 H 0.24400 0.16100 0.09400 1.000 2.500 H 0.34100 0.56700 0.39800 1.000 2.500 H 0.37700 0.28700 0.45300 1.000 2.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 4 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 10.83357287 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.65 2.31 9.1608 0 0 1 17.10 19.80 5.1842 2 0 0 18.06 84.38 4.9130 -2 0 1 19.38 22.47 4.5804 0 0 2 20.94 2.93 4.2415 1 1 0 21.18 13.76 4.1953 2 0 1 21.44 9.58 4.1451 0 1 1 22.43 100.00 3.9635 -1 1 1 23.45 5.95 3.7937 -2 0 2 23.77 42.43 3.7437 1 1 1 25.74 10.15 3.4608 2 1 0 26.40 2.51 3.3765 -2 1 1 27.34 1.97 3.2625 0 1 2 27.57 7.46 3.2350 -1 1 2 28.26 6.43 3.1582 2 0 2 28.66 7.72 3.1144 2 1 1 29.25 26.44 3.0536 0 0 3 29.76 61.79 3.0023 1 1 2 30.41 1.53 2.9390 -2 1 2 32.28 20.26 2.7735 3 1 0 32.32 65.95 2.7695 -3 1 1 34.19 1.28 2.6229 -4 0 1 34.33 12.11 2.6123 2 1 2 34.90 2.48 2.5710 -1 1 3 35.16 16.77 2.5527 3 1 1 35.16 27.76 2.5521 0 1 3 35.29 41.30 2.5434 -3 1 2 36.80 7.80 2.4423 -2 1 3 37.56 23.77 2.3948 1 1 3 37.75 18.70 2.3828 4 0 1 38.74 6.54 2.3241 0 2 0 39.82 9.19 2.2639 4 1 0 40.03 20.97 2.2525 -2 0 4 40.41 5.10 2.2319 3 1 2 40.61 3.82 2.2215 -3 1 3 41.40 1.55 2.1811 1 2 1 41.58 7.92 2.1719 -4 1 2 41.77 9.04 2.1626 2 1 3 42.63 1.47 2.1207 2 2 0 42.64 5.87 2.1204 4 1 1 43.06 8.37 2.1009 -2 2 1 43.48 14.08 2.0813 -1 1 4 44.08 5.10 2.0544 0 1 4 44.57 5.32 2.0330 2 2 1 44.71 1.94 2.0270 -2 1 4 45.33 4.03 2.0008 1 2 2 46.45 7.08 1.9550 1 1 4 47.16 14.92 1.9273 -3 2 1 47.64 1.61 1.9087 -3 1 4 48.04 11.66 1.8938 5 1 0 48.64 9.59 1.8719 2 2 2 48.88 12.02 1.8633 -5 1 2 49.07 8.31 1.8565 -1 2 3 49.27 4.67 1.8496 3 2 1 49.27 11.36 1.8494 0 2 3 49.37 3.41 1.8461 -3 2 2 50.84 1.57 1.7961 5 1 1 52.43 2.15 1.7451 -5 1 3 52.91 1.15 1.7304 4 2 0 52.99 11.52 1.7281 6 0 0 53.39 10.65 1.7160 3 2 2 53.78 1.31 1.7045 0 1 5 54.34 8.25 1.6883 -4 2 2 55.21 15.79 1.6637 4 2 1 55.67 3.89 1.6511 3 1 4 55.91 2.87 1.6446 -1 2 4 55.91 7.24 1.6444 -4 0 5 55.95 8.90 1.6435 -3 1 5 56.15 3.28 1.6380 1 1 5 56.17 9.79 1.6377 -6 0 3 56.22 17.76 1.6361 2 0 5 56.40 4.28 1.6313 0 2 4 56.93 12.00 1.6175 -2 2 4 57.76 3.52 1.5961 -5 1 4 57.97 5.66 1.5910 -4 2 3 58.45 7.38 1.5791 4 0 4 59.42 1.13 1.5554 -3 2 4 59.64 1.79 1.5503 -4 1 5 59.77 1.46 1.5473 5 2 0 60.49 2.82 1.5306 -5 2 2 60.61 1.47 1.5277 0 3 1 60.65 1.20 1.5268 0 0 6 61.80 4.61 1.5011 5 1 3 62.19 2.15 1.4926 5 2 1 62.57 1.91 1.4845 2 3 0 63.16 4.96 1.4720 -1 1 6 63.37 3.16 1.4677 0 3 2 63.60 1.72 1.4630 -5 2 3 64.05 1.17 1.4539 -1 2 5 64.07 2.02 1.4534 2 3 1 64.61 4.57 1.4425 -5 1 5 64.66 4.07 1.4416 1 3 2 65.02 6.38 1.4344 -2 3 2 65.10 7.47 1.4329 -7 1 1 66.11 1.03 1.4133 -3 3 1 66.22 2.71 1.4113 7 1 0 66.49 1.87 1.4063 3 2 4 66.63 5.73 1.4035 1 1 6 66.74 2.04 1.4016 -3 2 5 66.91 1.10 1.3984 6 0 3 67.35 1.93 1.3903 -6 0 5 67.55 1.68 1.3867 6 2 0 67.66 2.51 1.3847 -1 3 3 67.82 1.11 1.3819 4 0 5 67.91 2.29 1.3803 -3 3 2 68.86 1.08 1.3634 -2 3 3 69.08 1.31 1.3597 7 1 1 69.35 2.80 1.3550 1 3 3 69.48 3.27 1.3528 5 1 4 70.32 5.70 1.3387 -6 2 3 70.37 3.12 1.3378 2 2 5 71.26 4.79 1.3234 3 3 2 71.65 2.01 1.3171 -8 0 1 72.01 1.20 1.3114 -8 0 2 72.20 2.73 1.3085 2 3 3 72.26 3.33 1.3074 -7 1 4 72.35 1.57 1.3061 4 2 4 72.79 3.12 1.2992 -5 1 6 73.00 1.17 1.2961 8 0 0 73.36 1.52 1.2906 -1 2 6 73.59 1.20 1.2871 7 1 2 74.22 2.36 1.2777 -1 1 7 74.33 1.09 1.2761 0 2 6 75.13 2.18 1.2646 -6 0 6 75.20 2.86 1.2634 -4 3 3 77.31 1.44 1.2342 -8 1 3 77.76 1.18 1.2282 -8 0 4 78.45 2.06 1.2191 5 1 5 79.65 2.90 1.2038 7 1 3 80.64 1.35 1.1914 8 0 2 81.33 1.18 1.1831 0 3 5 81.63 1.62 1.1795 4 3 3 83.12 1.01 1.1621 -3 3 5 83.93 2.18 1.1529 -2 2 7 83.94 1.17 1.1528 0 4 1 84.31 2.68 1.1487 -1 4 1 85.27 1.95 1.1382 -3 2 7 86.21 1.10 1.1282 -8 1 5 86.39 2.19 1.1263 -4 0 8 86.82 2.85 1.1218 3 1 7 88.14 2.32 1.1083 5 3 3 88.76 1.32 1.1022 8 2 1 89.35 1.31 1.0965 -1 3 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.