Overite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100024 Moore P B, Araki T American Mineralogist 62 (1977) 692-702 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism CELL PARAMETERS: 14.6964 18.5760 7.0976 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00588 0.24948 0.24240 1.000 1.300 Mg 0.12809 0.50033 0.75180 1.000 1.070 Al 0.25686 0.25054 0.24900 1.000 0.650 P 0.38899 0.34886 0.49360 1.000 0.720 P 0.12512 0.34936 0.50560 1.000 0.730 O 0.34310 0.31920 0.67070 1.000 1.300 O 0.35660 0.30740 0.31770 1.000 0.840 O 0.49200 0.33180 0.51040 1.000 1.160 O 0.37380 0.42850 0.47660 1.000 1.250 O 0.15510 0.30600 0.68080 1.000 1.080 O 0.17130 0.32240 0.32540 1.000 1.200 O 0.02220 0.33120 0.48620 1.000 0.910 O 0.13900 0.42890 0.53040 1.000 1.040 OH 0.25490 0.29120 -0.00040 1.000 0.840 Wa 0.26830 0.50800 0.74950 1.000 1.410 Wa -0.01290 0.49520 0.75270 1.000 1.830 Wa 0.13350 0.42100 0.95910 1.000 1.490 Wa 0.11820 0.57920 0.54360 1.000 1.460 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 13 +/- 17 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 9.070136062 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.52 70.09 9.2880 0 2 0 16.84 52.70 5.2652 1 2 1 18.02 20.41 4.9225 2 1 1 19.11 11.88 4.6440 0 4 0 22.57 3.07 3.9389 2 3 1 23.68 17.64 3.7569 1 4 1 24.06 31.12 3.6983 3 2 1 24.22 6.35 3.6741 4 0 0 26.08 21.27 3.4165 4 2 0 27.92 1.26 3.1956 2 0 2 28.24 2.62 3.1597 4 3 0 28.84 4.90 3.0960 0 6 0 29.34 23.55 3.0445 3 4 1 29.64 1.27 3.0135 1 3 2 31.04 51.84 2.8814 4 4 0 31.73 100.00 2.8197 0 4 2 32.12 1.43 2.7863 1 6 1 34.06 5.85 2.6326 2 4 2 34.41 5.69 2.6065 5 2 1 35.16 29.58 2.5525 4 0 2 36.69 4.56 2.4494 6 0 0 37.99 1.58 2.3684 6 2 0 38.01 1.26 2.3675 4 6 0 38.40 5.60 2.3442 5 4 1 39.21 11.37 2.2976 6 1 1 40.34 1.38 2.2357 2 1 3 40.57 8.09 2.2236 2 6 2 41.37 9.45 2.1824 1 8 1 41.64 2.33 2.1687 6 3 1 43.36 2.08 2.0867 1 4 3 43.59 3.65 2.0765 3 2 3 44.97 1.56 2.0159 6 0 2 45.06 3.90 2.0121 3 8 1 46.07 2.20 1.9700 6 2 2 46.09 16.54 1.9695 4 6 2 46.20 3.55 1.9650 6 5 1 46.25 11.75 1.9629 4 8 0 46.75 16.01 1.9430 0 8 2 46.92 2.22 1.9364 3 4 3 47.19 4.00 1.9258 2 5 3 48.46 1.03 1.8785 2 8 2 48.84 4.46 1.8646 1 6 3 49.63 19.28 1.8370 8 0 0 49.88 1.64 1.8281 8 1 0 50.69 1.32 1.8009 2 10 0 51.50 16.12 1.7744 0 0 4 53.34 6.60 1.7176 4 8 2 53.36 1.94 1.7171 2 7 3 53.65 1.26 1.7083 8 4 0 54.36 1.94 1.6878 7 6 1 55.43 1.62 1.6575 0 4 4 55.83 2.36 1.6468 1 8 3 55.86 1.82 1.6458 0 10 2 56.05 1.58 1.6408 6 3 3 58.51 1.33 1.5776 8 3 2 58.62 4.81 1.5747 4 2 4 58.82 1.46 1.5698 3 8 3 59.74 6.67 1.5480 0 12 0 59.77 3.25 1.5471 6 5 3 60.11 17.40 1.5392 8 4 2 60.90 1.80 1.5211 7 8 1 61.36 8.37 1.5109 4 4 4 61.76 8.73 1.5020 4 10 2 65.12 2.03 1.4325 6 7 3 66.30 2.05 1.4099 0 8 4 66.99 1.38 1.3969 1 2 5 67.38 2.00 1.3898 2 1 5 68.81 1.11 1.3644 6 11 1 69.71 1.38 1.3490 3 2 5 70.55 6.78 1.3349 8 8 2 71.24 4.70 1.3236 4 12 2 71.91 1.10 1.3130 6 9 3 72.69 1.14 1.3008 7 8 3 73.37 1.67 1.2904 1 12 3 74.32 6.66 1.2763 8 0 4 76.30 2.47 1.2480 4 14 0 76.63 1.00 1.2435 10 6 2 76.68 1.67 1.2428 0 14 2 77.96 1.86 1.2255 6 1 5 78.83 1.32 1.2142 12 2 0 81.14 1.16 1.1854 5 12 3 81.27 2.60 1.1838 8 12 0 82.74 2.75 1.1665 0 12 4 83.50 1.46 1.1577 12 0 2 83.80 1.39 1.1543 11 2 3 84.52 2.67 1.1463 0 4 6 86.18 1.56 1.1285 11 4 3 86.42 1.51 1.1260 4 0 6 87.15 1.06 1.1185 8 8 4 88.64 2.79 1.1035 0 16 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.