Wagnerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060456 Ren L, Grew E S, Xiong M, Ma Z The Canadian Mineralogist 41 (2003) 393-411 Wagnerite-Ma5bc, a new polytype of Mg2(PO4)(F,OH), from granulite-facies paragneiss, Larsemann Hills, Prydz Bay, East Antartica Locality: Larsemann Hills, Prydz Bay, East Antartica CELL PARAMETERS: 9.8470 32.1410 12.0160 90.000 107.652 90.000 SPACE GROUP: Ia ATOM X Y Z OCCUPANCY ISO(B) Mg 0.44430 0.22270 0.11700 1.000 0.474 Mg 0.34710 0.02230 0.77970 1.000 0.632 Mg 0.70260 0.24270 0.51290 1.000 0.474 Mg 0.20500 0.14270 0.00970 1.000 0.474 Mg 0.84930 0.12160 0.29000 1.000 0.790 Mg 0.35200 0.77200 0.28410 1.000 0.711 Mg 0.09460 0.04300 0.38790 1.000 0.790 Mg 0.08760 0.05730 0.88670 1.000 0.474 Mg 0.58920 0.15640 0.39030 1.000 0.632 Mg 0.94690 0.17820 1.11200 1.000 0.790 Mg 0.68810 0.05170 0.00420 1.000 0.395 Mg 0.36070 0.22110 0.80590 1.000 0.474 Mg 0.18950 0.15310 0.50750 1.000 0.474 Mg -0.30420 0.04760 0.50600 1.000 0.474 Mg 0.43410 0.07910 0.59370 1.000 1.026 Mg 0.86200 0.17800 0.80030 1.000 0.553 Mg 0.60680 0.14810 0.89360 1.000 0.474 Mg -0.06700 0.12260 0.60110 1.000 0.869 Mg 0.10330 0.24830 0.39390 1.000 0.553 Mg 0.42920 0.02170 0.09120 1.000 0.869 P 0.01440 0.01960 0.62210 1.000 0.553 P 0.01360 0.08030 0.12370 1.000 0.553 P 0.51650 0.12080 0.12280 1.000 0.553 P 0.51380 0.18050 0.62500 1.000 0.474 P 0.01630 0.22080 0.62340 1.000 0.553 P 0.77530 0.07920 0.77430 1.000 0.553 P 0.27900 0.11980 0.77350 1.000 0.632 P 0.27570 0.17900 0.27480 1.000 0.553 P 0.77730 0.02080 0.27280 1.000 0.632 P 0.77890 0.22000 0.27500 1.000 0.553 O -0.08210 0.05870 0.58500 1.000 1.026 O 0.13100 0.02900 0.74280 1.000 0.947 O -0.08480 -0.01730 0.63620 1.000 1.184 O 0.08850 0.00870 0.53090 1.000 1.342 O -0.08630 0.04310 0.08150 1.000 0.947 O 0.13600 0.06820 0.23820 1.000 0.947 O -0.07530 0.11710 0.14980 1.000 0.790 O 0.07740 0.09310 0.02690 1.000 1.184 O 0.42040 0.16010 0.08620 1.000 0.869 O 0.63230 0.12880 0.24610 1.000 0.632 O 0.41100 0.08430 0.13220 1.000 0.947 O 0.59490 0.11190 0.03340 1.000 1.026 O 0.41200 0.14300 0.58200 1.000 0.790 O 0.64020 0.16830 0.73660 1.000 0.947 O 0.57380 0.19360 0.52520 1.000 0.790 O 0.42110 0.21610 0.65270 1.000 0.632 O -0.08350 0.25950 0.58410 1.000 0.947 O 0.13710 0.23070 0.74030 1.000 0.869 O 0.08590 0.21070 0.52780 1.000 1.105 O -0.08570 0.18490 0.63970 1.000 0.711 O 0.87520 0.04000 0.81800 1.000 0.553 O 0.66130 0.07090 0.65720 1.000 0.869 O 0.70010 0.08950 0.86730 1.000 0.790 O 0.87750 0.11460 0.76150 1.000 0.790 O 0.36770 0.08360 0.74320 1.000 1.026 O 0.21370 0.10570 0.87100 1.000 0.711 O 0.15660 0.13140 0.66220 1.000 0.553 O 0.38340 0.15760 0.82320 1.000 0.632 O 0.37680 0.21520 0.26560 1.000 0.553 O 0.19610 0.18910 0.36500 1.000 0.553 O 0.37660 0.14020 0.31900 1.000 0.632 O 0.16510 0.17170 0.15230 1.000 1.026 O 0.65570 0.03140 0.15930 1.000 0.869 O 0.70950 0.00830 0.36920 1.000 0.947 O 0.87150 -0.01510 0.24840 1.000 1.105 O 0.87960 0.05900 0.31980 1.000 0.790 O 0.88140 0.25800 0.32080 1.000 0.632 O 0.70680 0.20750 0.36890 1.000 0.632 O 0.86910 0.18370 0.25160 1.000 0.869 O 0.66100 0.23020 0.15870 1.000 0.947 F 0.48020 0.03180 0.94130 1.000 0.395 F 0.56630 0.28470 0.42050 1.000 1.184 F 0.22630 0.01490 0.98050 1.000 0.632 F 0.06510 0.18340 -0.08430 1.000 1.421 F 0.80810 0.17020 0.95620 1.000 2.053 F 0.30630 0.22990 -0.04160 1.000 1.342 F 0.49090 0.07060 0.43660 1.000 3.474 F 0.98440 0.13030 0.44310 1.000 1.658 F 0.23470 0.08400 0.47220 1.000 3.474 F 0.73810 0.11800 0.47830 1.000 4.027 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 29 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 7.245982789 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.50 10.09 16.0705 0 2 0 8.20 2.19 10.7862 0 1 1 9.82 5.24 9.0074 1 1 0 11.01 1.37 8.0352 0 4 0 11.61 1.77 7.6222 -1 2 1 14.96 1.07 5.9233 1 2 1 15.48 7.54 5.7251 0 0 2 15.74 1.66 5.6303 -1 1 2 15.81 5.56 5.6053 0 5 1 16.44 3.76 5.3931 0 2 2 16.72 14.23 5.3031 1 5 0 18.92 2.09 4.6917 2 0 0 20.52 2.17 4.3290 -2 0 2 20.79 8.60 4.2727 -1 5 2 22.84 8.36 3.8934 -2 5 1 24.76 1.94 3.5954 1 5 2 26.22 1.34 3.3985 1 8 1 26.52 53.48 3.3606 2 5 1 27.17 14.83 3.2818 0 5 3 28.01 65.48 3.1860 2 0 2 29.27 1.08 3.0516 2 8 0 29.65 100.00 3.0132 -1 10 1 31.25 4.61 2.8626 0 0 4 31.28 76.67 2.8594 -2 0 4 31.38 15.01 2.8506 -3 5 2 31.82 22.97 2.8125 3 5 0 31.93 5.09 2.8026 0 10 2 32.91 20.10 2.7215 -1 5 4 33.80 1.65 2.6516 2 10 0 34.30 1.28 2.6145 -3 7 2 34.76 5.12 2.5806 -2 10 2 35.91 10.73 2.5010 -1 10 3 36.73 5.12 2.4465 -4 0 2 38.37 3.32 2.3458 4 0 0 38.79 1.23 2.3212 4 2 0 39.24 2.24 2.2959 -3 10 1 39.36 3.51 2.2894 3 5 2 39.38 4.16 2.2883 -4 5 1 39.42 1.32 2.2861 -4 3 3 39.84 8.33 2.2627 2 10 2 40.74 11.40 2.2148 -2 5 5 41.05 2.44 2.1988 -4 5 3 41.65 1.58 2.1687 2 0 4 41.73 4.29 2.1645 -4 0 4 42.08 1.67 2.1474 -3 10 3 42.31 5.26 2.1363 -2 10 4 42.76 12.62 2.1149 3 10 1 42.94 3.00 2.1062 0 15 1 43.31 8.05 2.0890 1 15 0 45.19 5.97 2.0065 -1 15 2 45.56 5.15 1.9910 -2 0 6 45.93 1.12 1.9758 -2 2 6 46.05 10.20 1.9711 4 0 2 46.25 1.12 1.9628 -2 15 1 46.41 1.75 1.9564 4 2 2 46.66 3.93 1.9467 -4 10 2 47.32 7.20 1.9211 1 15 2 47.65 5.19 1.9084 0 0 6 47.81 6.60 1.9025 -1 5 6 48.01 3.04 1.8948 4 10 0 48.35 1.05 1.8826 2 15 1 48.74 1.00 1.8684 0 15 3 49.78 1.61 1.8318 -2 15 3 49.90 3.68 1.8276 -3 5 6 50.40 9.29 1.8106 -3 10 5 50.67 3.14 1.8015 5 5 0 50.86 3.28 1.7953 -4 10 4 51.42 4.15 1.7771 -3 15 2 51.43 4.08 1.7768 2 5 5 51.47 3.81 1.7753 -5 5 4 51.71 5.91 1.7677 3 15 0 52.32 6.49 1.7486 1 10 5 52.45 4.54 1.7444 -1 15 4 53.62 11.65 1.7092 4 5 3 54.62 1.62 1.6803 4 10 2 55.49 3.87 1.6559 -5 10 3 56.24 1.07 1.6357 1 15 4 57.11 8.74 1.6129 3 15 2 57.33 2.56 1.6070 0 20 0 57.38 7.59 1.6059 2 0 6 57.97 8.78 1.5909 5 5 2 58.00 1.20 1.5902 -6 0 4 58.20 3.13 1.5852 0 5 7 58.40 8.06 1.5803 -4 15 3 58.41 1.85 1.5801 -1 20 1 59.43 6.93 1.5553 -5 5 6 59.77 5.58 1.5472 0 20 2 60.76 3.76 1.5244 -5 10 5 60.94 2.75 1.5203 2 20 0 61.55 4.92 1.5066 -2 20 2 61.69 3.56 1.5035 -1 10 7 61.76 2.71 1.5020 -2 0 8 62.61 4.41 1.4838 -3 10 7 62.62 3.71 1.4835 -6 5 5 63.80 1.02 1.4588 -1 15 6 64.16 1.57 1.4516 6 5 1 64.25 2.75 1.4497 -5 15 2 64.50 4.71 1.4447 -3 5 8 64.59 3.47 1.4430 -6 0 6 64.88 4.38 1.4372 1 20 3 65.18 2.96 1.4313 0 0 8 65.26 1.98 1.4297 -4 0 8 65.38 3.62 1.4273 4 10 4 65.49 3.55 1.4253 -6 10 4 65.54 1.99 1.4242 -3 15 6 66.20 6.65 1.4118 5 15 0 66.26 1.24 1.4105 3 5 6 66.77 2.60 1.4009 -2 20 4 66.79 6.29 1.4006 3 15 4 66.87 3.53 1.3991 -5 15 4 67.72 3.19 1.3836 2 5 7 68.44 1.94 1.3708 -7 5 2 68.58 1.52 1.3684 5 10 3 68.84 1.67 1.3638 1 15 6 69.02 1.73 1.3607 -2 10 8 71.17 3.36 1.3248 -6 5 7 72.53 3.73 1.3033 5 15 2 72.75 1.11 1.2999 4 0 6 73.01 2.84 1.2959 -3 20 5 73.38 1.26 1.2903 -4 20 4 73.83 1.54 1.2835 -5 15 6 74.85 1.36 1.2685 -7 10 1 76.63 2.20 1.2434 -2 25 1 77.68 5.05 1.2293 0 20 6 78.51 1.60 1.2184 0 25 3 78.61 3.71 1.2170 -1 10 9 79.24 1.04 1.2089 -8 5 3 80.00 1.04 1.1993 -2 0 10 80.07 1.50 1.1985 3 15 6 80.54 1.15 1.1926 4 15 5 81.20 1.23 1.1847 5 10 5 81.43 2.52 1.1818 -8 5 5 81.43 1.09 1.1818 2 15 7 82.97 3.64 1.1638 -7 15 4 83.77 1.56 1.1547 3 5 8 85.91 1.30 1.1314 4 20 4 86.65 1.09 1.1236 -2 10 10 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.