Segelerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080127 Moore P B, Araki T American Mineralogist 62 (1977) 692-702 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism CELL PARAMETERS: 14.8090 18.7470 7.3060 90.000 90.000 90.000 SPACE GROUP: Pbca ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00860 0.24690 0.24420 1.000 1.330 Mg 0.12640 0.50090 0.75220 1.000 1.140 Fe 0.25930 0.24860 0.24210 1.000 0.640 P 0.39670 0.34970 0.49140 1.000 0.790 P 0.12250 0.35150 0.50750 1.000 0.700 O 0.34970 0.32120 0.66580 1.000 1.250 O 0.36680 0.30760 0.32170 1.000 0.760 O 0.49920 0.33260 0.50370 1.000 1.280 O 0.38210 0.42810 0.48690 1.000 1.220 O 0.15360 0.30890 0.68240 1.000 1.110 O 0.17030 0.32550 0.33660 1.000 1.630 O 0.02030 0.33000 0.49050 1.000 1.320 O 0.14000 0.43140 0.54310 1.000 0.610 OH 0.25770 0.29670 0.00510 1.000 1.280 Wa 0.26810 0.50860 0.75510 1.000 1.150 Wa -0.01140 0.49130 0.74050 1.000 1.830 Wa 0.13250 0.42180 0.95670 1.000 0.910 Wa 0.11910 0.58100 0.55040 1.000 1.600 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: 12.41057379 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.44 100.00 9.3735 0 2 0 11.95 1.45 7.4045 2 0 0 15.25 4.67 5.8103 2 2 0 16.51 33.20 5.3702 1 2 1 17.70 16.59 5.0113 2 1 1 18.94 16.85 4.6867 0 4 0 22.24 1.87 3.9974 2 3 1 22.45 6.92 3.9601 2 4 0 23.34 10.46 3.8119 1 4 1 23.73 24.97 3.7489 3 2 1 25.87 27.78 3.4434 4 2 0 26.18 5.17 3.4037 0 2 2 27.22 6.31 3.2760 2 0 2 28.01 4.23 3.1852 4 3 0 28.87 3.75 3.0926 2 2 2 28.97 16.13 3.0817 3 4 1 30.78 50.50 2.9052 4 4 0 31.04 94.11 2.8812 0 4 2 31.07 2.23 2.8787 2 6 0 31.73 1.01 2.8202 1 6 1 34.03 2.96 2.6342 5 2 1 34.49 29.47 2.6003 4 0 2 34.83 1.17 2.5756 4 1 2 37.67 2.99 2.3878 4 6 0 37.99 4.10 2.3685 5 4 1 38.81 7.80 2.3204 6 1 1 39.24 1.23 2.2960 2 1 3 39.64 4.15 2.2738 4 4 2 39.87 1.10 2.2610 2 6 2 40.90 6.26 2.2065 1 8 1 41.22 1.59 2.1900 6 3 1 42.26 1.77 2.1384 1 4 3 42.50 2.64 2.1270 3 2 3 44.56 3.00 2.0333 3 8 1 45.38 20.94 1.9987 4 6 2 45.73 2.22 1.9841 6 5 1 45.83 11.52 1.9801 4 8 0 46.01 16.18 1.9724 0 8 2 46.10 3.41 1.9688 2 5 3 46.91 1.26 1.9368 6 6 0 47.75 2.96 1.9048 1 6 3 48.82 1.07 1.8656 4 7 2 49.22 16.37 1.8511 8 0 0 49.48 3.18 1.8422 8 1 0 49.93 13.77 1.8265 0 0 4 52.25 1.49 1.7507 2 7 3 52.57 9.11 1.7408 4 8 2 53.20 2.00 1.7217 8 4 0 53.81 1.13 1.7035 7 6 1 53.87 2.60 1.7018 0 4 4 53.95 1.35 1.6994 6 8 0 54.71 1.16 1.6777 1 8 3 54.97 1.01 1.6704 6 3 3 55.40 1.09 1.6586 2 4 4 56.15 1.06 1.6380 4 0 4 56.56 1.00 1.6271 2 10 2 57.08 6.28 1.6136 4 2 4 57.70 1.08 1.5977 3 8 3 57.75 2.38 1.5964 8 3 2 58.67 2.50 1.5735 6 5 3 59.14 5.82 1.5623 0 12 0 59.34 15.26 1.5574 8 4 2 59.81 8.41 1.5463 4 4 4 59.98 1.12 1.5423 2 6 4 60.28 1.29 1.5353 7 8 1 60.92 8.89 1.5207 4 10 2 63.98 1.47 1.4553 6 7 3 64.20 1.18 1.4507 4 6 4 64.71 2.74 1.4406 0 8 4 65.28 1.73 1.4294 2 1 5 66.28 1.04 1.4101 2 12 2 66.53 1.08 1.4055 8 7 2 67.61 1.20 1.3857 3 2 5 69.66 5.97 1.3498 8 8 2 70.09 1.06 1.3425 4 8 4 70.29 4.03 1.3391 4 12 2 72.11 1.26 1.3098 1 12 3 72.21 1.04 1.3082 0 10 4 72.73 5.16 1.3001 8 0 4 72.94 1.11 1.2970 8 1 4 75.50 2.56 1.2592 4 14 0 75.64 1.84 1.2573 0 14 2 75.83 1.39 1.2546 6 1 5 75.95 1.07 1.2528 8 4 4 78.11 1.08 1.2235 12 2 0 80.44 2.16 1.1939 8 12 0 80.99 2.24 1.1872 0 12 4 81.71 2.66 1.1785 0 4 6 83.59 1.42 1.1567 4 0 6 84.37 1.18 1.1480 4 2 6 85.39 1.29 1.1369 8 8 4 85.61 1.07 1.1346 0 6 6 87.41 2.07 1.1157 0 16 2 89.50 1.07 1.0950 12 6 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.