Stewartite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070643 Moore P B, Araki T American Mineralogist 59 (1974) 1272-1276 Stewartite, MnFe2(OH)2(H2O)6[PO4]2.2H2O: Its atomic arrangement CELL PARAMETERS: 10.3950 10.6580 7.2110 90.050 109.090 71.760 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.27273 0.48931 0.64620 1.000 1.220 Fe 0.00000 0.00000 0.00000 1.000 0.730 Fe 0.50000 0.00000 0.00000 1.000 0.780 Fe 0.24996 0.99745 0.50902 1.000 0.620 P 0.90510 0.18642 0.33970 1.000 0.600 P 0.45901 0.17736 0.59600 1.000 0.600 O 0.05880 0.12580 0.48880 1.000 0.920 O 0.88700 0.12100 0.14450 1.000 0.960 O 0.86980 0.33560 0.29410 1.000 1.050 O 0.80020 0.16170 0.43360 1.000 0.910 O 0.31180 0.15790 0.49470 1.000 0.800 O 0.43720 0.32600 0.60720 1.000 1.140 O 0.55450 0.12650 0.46950 1.000 0.820 O 0.53660 0.10080 0.80420 1.000 1.040 OH 0.17980 0.99100 0.21560 1.000 1.010 OH 0.31790 0.00060 0.80400 1.000 0.990 Wa 0.01760 0.16060 0.85870 1.000 1.410 Wa 0.38930 0.17500 0.08940 1.000 1.660 Wa 0.14270 0.36410 0.65920 1.000 2.120 Wa 0.15160 0.54280 0.32820 1.000 1.810 Wa 0.41150 0.60990 0.63460 1.000 1.600 Wa 0.37320 0.44080 0.96680 1.000 2.220 Wa 0.09690 0.32580 0.15340 1.000 2.090 Wa 0.29540 0.65540 0.15270 1.000 1.970 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 10.64083142 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.79 100.00 10.0575 0 1 0 9.54 1.21 9.2699 1 0 0 10.63 1.62 8.3263 1 1 0 13.08 36.99 6.7707 0 0 1 13.28 11.02 6.6686 -1 0 1 14.98 17.82 5.9136 -1 -1 1 16.59 1.08 5.3436 0 -1 1 17.64 33.01 5.0288 0 2 0 18.23 34.08 4.8658 2 1 0 18.59 8.17 4.7738 1 1 1 18.70 14.23 4.7450 1 0 1 18.92 1.41 4.6909 -2 -1 1 19.12 24.17 4.6406 -2 0 1 20.73 1.04 4.2845 -1 -2 1 21.34 1.25 4.1631 2 2 0 22.53 29.01 3.9459 -2 -2 1 22.62 1.78 3.9308 1 -1 1 22.74 1.02 3.9110 -1 2 0 23.06 4.64 3.8577 -2 1 1 23.47 5.13 3.7909 -1 2 1 23.65 1.14 3.7627 -2 1 0 24.70 5.07 3.6046 -1 0 2 25.61 9.25 3.4782 2 1 1 26.07 4.23 3.4186 -3 -1 1 26.19 9.09 3.4022 -1 -1 2 26.33 5.82 3.3854 0 0 2 26.33 1.09 3.3844 -1 1 2 26.79 9.68 3.3280 2 0 1 26.82 14.04 3.3241 0 1 2 27.09 1.08 3.2919 -2 -1 2 27.18 1.13 3.2804 2 3 0 27.24 1.55 3.2734 3 1 0 27.29 1.37 3.2676 -3 0 1 27.46 11.66 3.2479 2 2 1 27.82 4.02 3.2067 -3 -2 1 28.34 9.41 3.1493 0 3 1 28.46 1.32 3.1359 3 2 0 28.62 14.93 3.1192 -2 -3 1 28.76 11.75 3.1041 0 -1 2 29.31 47.32 3.0467 -2 2 1 30.11 5.14 2.9681 0 2 2 30.24 15.04 2.9554 -2 2 0 30.39 3.22 2.9412 -1 -2 2 30.57 2.69 2.9240 1 1 2 30.64 4.94 2.9183 -1 2 2 30.67 8.22 2.9149 2 -1 1 31.09 20.21 2.8769 1 0 2 31.17 2.13 2.8696 -3 -1 2 31.35 2.33 2.8537 -1 3 1 31.79 3.45 2.8149 -3 0 2 31.85 2.15 2.8093 2 3 1 32.64 5.47 2.7433 1 2 2 33.09 2.60 2.7072 -3 -2 2 34.07 1.94 2.6312 1 -1 2 34.50 19.01 2.6000 2 4 0 34.62 3.20 2.5909 -4 -1 1 34.71 1.04 2.5841 3 2 1 34.83 4.12 2.5756 -3 1 2 35.17 4.93 2.5520 -4 -2 1 35.86 2.63 2.5044 3 0 1 36.05 15.23 2.4914 -2 -4 1 36.40 1.37 2.4682 -4 0 1 36.45 1.03 2.4651 -1 -3 2 36.80 4.83 2.4420 4 1 0 36.95 3.60 2.4329 4 2 0 37.64 1.35 2.3900 -1 0 3 37.86 1.81 2.3763 -2 0 3 37.92 1.30 2.3725 2 0 2 37.95 7.61 2.3708 -4 -3 1 38.18 2.05 2.3575 -3 -4 1 38.48 3.86 2.3393 -2 -1 3 38.81 1.87 2.3203 -4 0 2 39.40 1.11 2.2869 -2 1 3 39.81 2.40 2.2642 -3 2 2 39.89 2.34 2.2601 -1 4 1 39.94 6.50 2.2574 0 1 3 40.50 2.64 2.2273 -2 3 2 41.32 2.61 2.1850 -4 -3 2 42.01 5.53 2.1508 0 -1 3 42.13 2.43 2.1448 -4 1 2 42.60 2.89 2.1222 -4 -4 1 42.85 3.53 2.1106 -4 1 0 42.91 1.56 2.1077 -2 2 3 43.20 2.19 2.0944 4 2 1 43.40 3.50 2.0850 4 1 1 43.48 5.62 2.0816 4 4 0 43.72 1.76 2.0703 -1 -4 2 44.08 1.42 2.0543 -1 4 2 44.30 2.40 2.0446 -2 -5 1 45.07 2.30 2.0115 0 5 0 45.16 8.00 2.0076 -2 4 1 45.17 2.49 2.0072 3 -2 1 45.44 1.90 1.9959 1 -3 2 45.67 8.57 1.9867 -2 -3 3 45.69 1.00 1.9856 -4 -2 3 45.71 1.07 1.9848 -4 2 1 45.90 1.56 1.9772 0 -2 3 46.00 3.02 1.9729 -4 -4 2 46.21 1.07 1.9644 -3 3 2 46.73 1.49 1.9441 -3 2 3 47.09 3.35 1.9297 -5 0 2 47.12 3.81 1.9288 -4 2 2 47.32 1.28 1.9211 -5 -3 2 48.04 4.56 1.8940 -2 3 3 48.38 3.77 1.8813 -4 2 0 49.45 8.55 1.8431 2 1 3 49.96 1.31 1.8255 -3 -5 2 51.59 1.97 1.7715 -2 1 4 52.07 2.76 1.7565 -4 -5 2 52.16 2.35 1.7537 2 3 3 53.02 1.20 1.7273 -5 -3 3 53.08 1.55 1.7252 -6 -2 1 53.09 3.58 1.7251 4 1 2 53.18 1.33 1.7224 -2 -6 1 53.42 2.24 1.7151 -4 3 2 53.43 3.24 1.7148 5 3 1 53.52 1.42 1.7123 2 6 1 53.65 1.38 1.7082 2 -1 3 53.68 1.82 1.7075 -3 4 2 53.85 2.13 1.7025 4 3 2 53.90 1.98 1.7010 0 1 4 54.20 2.66 1.6922 -2 2 4 54.54 2.19 1.6827 3 -2 2 54.65 1.25 1.6794 -4 -1 4 54.76 9.01 1.6763 0 6 0 55.13 1.07 1.6659 -4 3 0 55.20 2.04 1.6640 4 0 2 55.54 1.29 1.6547 3 5 2 55.73 1.44 1.6493 0 -5 2 56.07 3.67 1.6402 4 6 0 56.11 3.67 1.6391 0 -1 4 56.31 1.16 1.6338 -6 0 2 56.34 3.27 1.6331 -6 0 1 56.43 4.56 1.6307 -6 -4 1 57.14 3.80 1.6121 -4 1 4 57.98 1.02 1.5908 -6 -1 3 58.21 2.77 1.5848 0 3 4 58.61 3.00 1.5751 -2 -5 3 58.63 1.04 1.5747 0 6 2 58.64 4.71 1.5744 -4 -3 4 58.85 2.36 1.5693 4 -1 2 59.25 1.94 1.5596 -4 -6 2 59.57 1.91 1.5521 0 -2 4 59.64 1.32 1.5503 3 -4 1 60.27 3.12 1.5355 -6 1 1 60.40 2.12 1.5326 -6 -5 1 60.70 2.14 1.5258 -4 2 4 60.80 1.68 1.5234 -4 4 2 60.86 1.71 1.5222 2 7 0 60.98 1.78 1.5195 4 5 2 61.12 2.69 1.5162 2 5 3 61.93 1.03 1.4984 -2 5 3 62.89 1.30 1.4777 -4 4 0 63.82 1.82 1.4585 2 -3 3 64.33 1.30 1.4480 4 2 3 65.30 1.41 1.4290 -2 1 5 65.55 1.15 1.4241 -6 2 1 65.63 1.62 1.4226 -4 3 4 65.71 1.14 1.4210 -6 -6 1 66.55 1.45 1.4052 -7 -1 3 68.38 1.97 1.3718 -4 -5 4 70.33 1.50 1.3385 -1 -7 2 70.41 1.30 1.3373 1 -6 2 71.15 1.17 1.3252 4 5 3 72.99 1.48 1.2962 -8 -3 2 73.04 1.87 1.2955 -8 -2 2 73.83 1.05 1.2836 -2 7 1 74.62 1.31 1.2719 0 -7 2 74.70 2.91 1.2708 -6 -1 5 75.03 2.25 1.2660 2 7 3 75.15 1.05 1.2642 7 1 1 78.71 1.40 1.2157 2 -5 3 83.35 1.30 1.1594 6 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.