Whitmoreite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110175 Moore P B, Kampf A R, Irving A J American Mineralogist 59 (1974) 900-905 Whitmoreite, FeFe2(OH)2(H2O)4[PO4]2, a new species: Its description and atomic arrangement _database_code_amcsd 0000411 CELL PARAMETERS: 9.9660 9.7440 5.4570 90.000 93.890 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 0.590 1.900 Mn 0.00000 0.00000 0.00000 0.270 1.900 Fe 0.46030 0.13730 0.34100 1.000 2.700 P 0.30270 0.42560 0.32500 1.000 0.700 O 0.39300 0.47700 0.12400 1.000 1.600 O 0.35900 0.48100 0.57900 1.000 2.100 O 0.15800 0.48200 0.27500 1.000 2.500 O 0.30400 0.26200 0.31700 1.000 2.900 OH 0.55600 0.23500 0.07600 1.000 1.600 Wa 0.13400 -0.10200 0.29800 1.000 3.100 Wa 0.04700 0.18300 0.18800 1.000 3.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 8 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 13.83552955 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.89 100.00 9.9430 1 0 0 12.72 61.93 6.9594 1 1 0 17.84 36.87 4.9715 2 0 0 18.21 18.74 4.8720 0 2 0 18.67 10.33 4.7528 0 1 1 20.05 18.43 4.4284 2 1 0 20.23 7.15 4.3905 -1 1 1 20.30 8.96 4.3750 1 2 0 21.19 46.01 4.1926 1 1 1 24.52 1.66 3.6306 0 2 1 25.60 2.55 3.4797 2 2 0 25.74 20.45 3.4612 -1 2 1 26.51 5.76 3.3617 1 2 1 26.71 2.39 3.3381 2 1 1 26.90 1.04 3.3143 3 0 0 28.92 3.30 3.0874 1 3 0 29.81 18.68 2.9973 -2 2 1 31.15 44.09 2.8708 2 2 1 31.99 46.41 2.7975 -3 1 1 32.09 9.64 2.7893 0 3 1 32.68 4.36 2.7404 3 2 0 32.90 6.86 2.7222 0 0 2 32.94 17.40 2.7191 2 3 0 33.05 5.50 2.7103 -1 3 1 33.54 2.20 2.6722 -1 0 2 33.67 4.19 2.6617 1 3 1 33.88 1.47 2.6461 3 1 1 34.20 2.09 2.6218 0 1 2 34.75 3.88 2.5814 1 0 2 34.81 16.64 2.5770 -1 1 2 35.99 2.00 2.4953 1 1 2 36.38 1.40 2.4695 -2 3 1 36.54 3.15 2.4590 -2 0 2 37.33 2.18 2.4086 4 1 0 37.52 4.25 2.3973 2 3 1 37.56 6.56 2.3944 3 2 1 37.73 1.21 2.3843 -2 1 2 38.03 3.01 2.3660 1 4 0 38.42 3.22 2.3429 -1 2 2 39.91 2.06 2.2590 2 1 2 40.57 13.05 2.2236 0 4 1 40.75 1.85 2.2142 4 2 0 41.47 1.36 2.1773 -3 0 2 41.59 3.69 2.1716 -3 3 1 42.00 4.19 2.1510 4 1 1 43.11 5.53 2.0985 3 3 1 43.15 11.81 2.0963 2 2 2 43.37 2.32 2.0863 0 3 2 43.87 1.77 2.0636 -1 3 2 44.48 1.29 2.0369 3 0 2 44.85 2.25 2.0209 1 3 2 45.13 12.16 2.0091 4 2 1 45.64 9.66 1.9878 -3 2 2 45.98 1.04 1.9740 4 3 0 46.25 7.73 1.9629 3 4 0 46.31 2.16 1.9605 -2 3 2 46.61 2.79 1.9484 5 1 0 47.55 1.39 1.9124 1 5 0 47.85 1.78 1.9009 -4 0 2 48.18 4.22 1.8887 -4 3 1 48.57 2.46 1.8745 -5 1 1 49.51 1.36 1.8411 5 2 0 49.69 2.60 1.8348 0 5 1 50.26 3.68 1.8153 0 4 2 51.20 1.48 1.7841 0 1 3 51.38 2.32 1.7783 -5 2 1 53.39 3.60 1.7160 -2 1 3 53.64 3.02 1.7087 2 5 1 54.07 1.14 1.6960 5 3 0 54.60 5.24 1.6809 2 4 2 54.63 2.36 1.6799 3 5 0 55.02 2.75 1.6691 4 2 2 55.90 4.61 1.6448 2 1 3 56.20 3.84 1.6367 -5 1 2 56.70 1.67 1.6234 -3 4 2 57.88 1.13 1.5933 5 3 1 58.44 4.25 1.5791 -1 3 3 58.63 1.02 1.5745 -1 5 2 58.86 1.25 1.5689 6 2 0 59.29 1.00 1.5587 4 3 2 59.39 3.01 1.5563 5 0 2 59.43 3.43 1.5553 1 5 2 59.49 1.35 1.5537 -3 2 3 59.64 1.40 1.5503 1 3 3 59.92 3.14 1.5437 2 6 0 60.06 2.14 1.5405 5 4 0 60.22 1.15 1.5367 6 1 1 60.35 2.60 1.5337 4 5 0 60.38 2.18 1.5330 1 6 1 60.63 1.96 1.5273 -2 5 2 62.19 1.90 1.4928 2 5 2 62.19 3.18 1.4926 -4 5 1 63.57 2.67 1.4635 -3 3 3 63.73 3.27 1.4602 -6 0 2 64.13 2.26 1.4521 -3 5 2 64.38 1.86 1.4471 -4 2 3 64.39 2.04 1.4470 -6 3 1 64.97 1.13 1.4354 4 4 2 65.74 1.16 1.4204 7 0 0 66.52 1.39 1.4056 7 1 0 66.96 1.61 1.3975 3 3 3 67.27 2.24 1.3919 5 5 0 67.49 1.46 1.3878 -1 6 2 68.22 2.60 1.3747 6 0 2 68.84 2.12 1.3638 4 2 3 69.00 3.49 1.3610 -1 0 4 70.28 2.54 1.3394 -1 7 1 70.54 1.02 1.3351 -5 2 3 71.22 1.70 1.3240 1 1 4 72.05 1.10 1.3108 -1 2 4 73.01 1.07 1.2959 -7 0 2 75.60 1.22 1.2578 5 6 0 88.53 1.42 1.1045 0 7 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.