Wolfeite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060545 Kolitsch U Acta Crystallographica E59 (2003) i125-i128 Mg-rich wolfeite, (Fe,Mg)2(PO4)(OH): structure refinement and Raman spectroscopic data Locality: Big Fish River area, Yukon Territory, Canada CELL PARAMETERS: 12.2280 13.1190 9.7200 90.000 108.710 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Fe 0.18625 0.47906 0.19287 1.000 0.774 Fe 0.19712 0.99644 0.21294 1.000 0.816 Fe 0.30503 0.75229 0.29253 1.000 0.788 Fe 0.31941 0.26977 0.30463 1.000 0.766 Fe 0.09673 0.07082 0.46928 0.903 0.655 Mg 0.09673 0.07082 0.46928 0.097 0.655 Fe 0.08530 0.57376 0.45154 0.760 0.700 Mg 0.08530 0.57376 0.45154 0.240 0.700 Fe 0.39431 0.67498 0.03060 0.814 0.643 Mg 0.39431 0.67498 0.03060 0.186 0.643 Fe 0.42084 0.17849 0.03902 0.881 0.653 Mg 0.42084 0.17849 0.03902 0.119 0.653 P 0.07895 0.82096 0.38003 1.000 0.446 P 0.07554 0.32667 0.38279 1.000 0.432 P 0.42320 0.42224 0.11305 1.000 0.431 P 0.42369 0.92805 0.11974 1.000 0.460 O 0.04746 0.41493 0.46857 1.000 0.829 O 0.06154 0.90756 0.47864 1.000 0.750 O 0.43160 0.84078 0.01678 1.000 0.766 O 0.45635 0.33768 0.02509 1.000 0.742 O 0.02635 0.04737 0.24273 1.000 0.845 O 0.04291 0.55442 0.23235 1.000 0.869 O 0.46682 0.70250 0.25868 1.000 0.774 O 0.46690 0.20262 0.25864 1.000 0.892 O 0.17393 0.84775 0.31437 1.000 0.742 O 0.17245 0.36054 0.32331 1.000 0.750 O 0.32337 0.38398 0.16515 1.000 0.726 O 0.33522 0.90386 0.19588 1.000 0.742 O 0.11856 0.72748 0.48034 1.000 0.742 O 0.11776 0.23476 0.48261 1.000 0.734 O 0.38512 0.02300 0.02283 1.000 0.750 O 0.37799 0.51398 0.01303 1.000 0.758 O 0.25351 0.03131 0.43671 1.000 0.805 O 0.20613 0.16268 0.19383 1.000 0.892 O 0.24283 0.71893 0.06783 1.000 0.750 O 0.30215 0.58247 0.30905 1.000 0.884 H 0.26400 -0.02600 0.45900 1.000 3.474 H 0.15500 0.17200 0.22400 1.000 4.816 H 0.23600 0.77600 0.04400 1.000 2.921 H 0.35300 0.57590 0.27600 1.000 3.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 12 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 12.13058866 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 19.28 1.06 4.6032 0 0 2 20.41 14.51 4.3509 -2 2 1 20.44 7.89 4.3459 -2 0 2 22.82 2.18 3.8967 -1 2 2 24.03 2.38 3.7036 3 1 0 24.69 43.33 3.6062 2 2 1 25.52 2.28 3.4898 2 3 0 26.73 33.47 3.3347 1 2 2 26.80 1.40 3.3271 3 2 0 27.19 7.39 3.2798 0 4 0 28.15 1.10 3.1704 0 3 2 28.38 70.55 3.1453 2 0 2 28.43 5.57 3.1399 -3 2 2 29.06 1.14 3.0723 2 3 1 29.10 88.36 3.0686 -1 4 1 30.76 100.00 2.9069 -4 0 2 30.84 1.32 2.8992 1 3 2 30.88 9.63 2.8955 4 0 0 30.90 2.40 2.8941 3 3 0 31.34 25.06 2.8538 2 4 0 31.39 1.75 2.8496 -2 2 3 31.65 1.80 2.8274 4 1 0 32.20 64.02 2.7796 0 2 3 32.31 27.41 2.7708 -4 2 1 33.55 16.71 2.6711 0 4 2 34.25 17.93 2.6179 -2 4 2 34.65 1.04 2.5886 3 3 1 35.20 40.96 2.5498 -3 4 1 37.12 22.39 2.4221 -2 0 4 37.48 1.78 2.3999 3 2 2 37.80 5.30 2.3802 -4 2 3 38.00 7.57 2.3677 4 2 1 39.14 12.20 2.3016 0 0 4 39.26 2.20 2.2947 3 4 1 39.70 6.90 2.2701 2 4 2 39.84 7.25 2.2625 2 2 3 39.85 15.53 2.2622 -1 2 4 39.98 5.60 2.2551 -5 2 2 41.06 3.27 2.1984 -3 2 4 41.51 5.76 2.1754 -4 4 2 41.85 1.73 2.1586 4 0 2 42.49 18.71 2.1273 0 6 1 42.86 10.17 2.1098 1 4 3 43.01 1.23 2.1030 1 1 4 44.26 13.30 2.0466 -2 6 1 44.71 12.12 2.0271 -6 0 2 45.27 1.44 2.0033 -6 1 2 45.33 1.42 2.0005 -6 1 1 45.52 5.73 1.9929 -1 6 2 46.56 3.95 1.9506 2 6 1 46.62 7.83 1.9484 -2 4 4 46.92 13.45 1.9363 2 0 4 46.98 20.99 1.9341 -6 2 1 47.08 2.36 1.9303 6 0 0 47.46 2.15 1.9155 2 1 4 47.77 1.38 1.9040 1 6 2 47.81 2.80 1.9026 3 6 0 48.31 2.98 1.8840 0 4 4 49.01 4.00 1.8585 -6 2 3 49.53 3.84 1.8403 -5 4 3 49.64 1.02 1.8365 0 7 1 49.77 1.60 1.8320 -1 7 1 50.37 10.41 1.8115 -4 4 4 50.76 1.45 1.7987 -2 6 3 51.08 1.11 1.7881 -6 0 4 51.31 4.36 1.7807 0 6 3 51.38 19.52 1.7784 -4 6 1 51.46 4.87 1.7757 -4 2 5 51.48 1.34 1.7751 2 5 3 51.55 4.09 1.7728 0 2 5 51.74 3.30 1.7667 3 4 3 51.79 1.51 1.7653 4 2 3 51.82 6.69 1.7644 5 4 1 53.28 1.23 1.7193 1 1 5 54.38 8.39 1.6871 3 2 4 55.07 2.31 1.6677 3 6 2 55.22 2.88 1.6636 6 4 0 55.46 1.14 1.6568 4 6 1 55.50 1.28 1.6557 -3 4 5 55.54 3.46 1.6545 -1 4 5 56.15 1.09 1.6380 3 5 3 56.85 19.10 1.6195 2 6 3 57.16 1.95 1.6114 -1 8 1 57.38 13.97 1.6059 6 0 2 57.44 3.62 1.6043 7 2 0 57.79 8.19 1.5955 -3 6 4 57.85 1.09 1.5940 6 1 2 58.33 8.27 1.5819 -4 0 6 58.50 9.83 1.5778 2 8 0 58.85 9.72 1.5693 -6 2 5 59.02 12.68 1.5652 2 2 5 59.07 1.66 1.5640 -7 2 4 59.87 6.43 1.5448 0 8 2 59.90 1.92 1.5442 -1 2 6 60.25 4.56 1.5360 -5 4 5 60.33 6.02 1.5343 -2 8 2 60.57 3.79 1.5287 -7 4 1 60.58 5.09 1.5285 -8 0 2 61.36 11.10 1.5108 -7 4 3 62.58 4.61 1.4844 -5 2 6 63.21 3.94 1.4710 -8 2 3 63.62 1.94 1.4626 -1 8 3 63.72 7.63 1.4605 3 8 1 64.03 1.13 1.4541 2 8 2 64.06 1.90 1.4535 -8 0 4 64.10 6.45 1.4528 -2 6 5 64.21 1.47 1.4505 -2 4 6 64.22 8.37 1.4503 -6 6 3 64.25 2.63 1.4498 5 4 3 64.30 4.52 1.4486 -6 0 6 64.35 4.57 1.4477 8 0 0 64.62 1.73 1.4423 6 4 2 65.33 2.31 1.4283 -4 8 2 65.43 2.63 1.4263 1 2 6 65.51 3.66 1.4248 -4 4 6 65.86 5.12 1.4181 4 4 4 66.29 6.17 1.4099 -4 6 5 66.37 11.83 1.4084 0 6 5 66.52 1.75 1.4056 6 2 3 66.57 6.16 1.4046 4 6 3 67.45 1.29 1.3884 5 2 4 67.55 2.18 1.3868 7 2 2 67.62 2.46 1.3854 -8 4 2 67.95 4.05 1.3795 6 6 1 69.52 4.85 1.3522 -2 2 7 70.08 1.76 1.3427 -8 2 5 70.51 4.08 1.3356 -7 2 6 71.15 1.62 1.3251 -6 4 6 71.49 2.97 1.3197 -5 8 3 72.17 3.07 1.3090 -4 8 4 72.91 2.25 1.2974 2 6 5 74.73 1.06 1.2703 2 4 6 76.17 5.42 1.2498 6 8 0 77.17 3.08 1.2361 -9 4 1 77.50 1.72 1.2316 -3 10 2 79.78 2.00 1.2021 6 6 3 79.89 1.22 1.2007 -10 0 4 80.65 1.95 1.1913 5 6 4 80.80 1.35 1.1894 -7 8 1 81.27 1.88 1.1838 8 4 2 81.99 3.19 1.1752 -5 2 8 82.72 1.09 1.1667 -6 0 8 82.95 5.09 1.1640 -4 6 7 83.46 1.13 1.1582 10 0 0 83.83 2.27 1.1540 8 2 3 83.99 1.86 1.1523 -1 10 4 84.64 1.53 1.1450 9 4 1 84.82 2.25 1.1431 -10 4 2 85.56 1.82 1.1351 4 8 4 86.00 1.31 1.1304 9 2 2 88.20 1.31 1.1078 5 2 6 89.69 1.72 1.0933 0 12 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.