Ferroselite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070461 Pickardt J, Reuter B, Riedel E, Sochtig J Journal of Solid State Chemistry 15 (1975) 366-368 On the formation of FeSe2 single crystals by chemical transport reactions Locality: synthetic CELL PARAMETERS: 4.7950 5.7700 3.5840 90.000 90.000 90.000 SPACE GROUP: Pnnm ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.644 Se 0.21340 0.36900 0.00000 1.000 0.716 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 3 MAX. ABS. INTENSITY / VOLUME**2: 90.49279801 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 24.13 12.95 3.6878 1 1 0 29.34 14.93 3.0445 0 1 1 31.00 6.12 2.8850 0 2 0 31.16 49.02 2.8707 1 0 1 34.91 100.00 2.5702 1 1 1 36.34 82.29 2.4720 1 2 0 37.51 10.90 2.3975 2 0 0 40.76 6.58 2.2140 2 1 0 44.52 11.76 2.0349 1 2 1 48.32 69.93 1.8836 2 1 1 49.43 6.42 1.8439 2 2 0 50.96 28.84 1.7920 0 0 2 51.17 9.01 1.7851 1 3 0 54.12 33.40 1.6947 0 3 1 56.09 8.88 1.6396 2 2 1 57.15 1.79 1.6118 1 1 2 57.69 15.19 1.5979 1 3 1 60.06 11.29 1.5403 3 1 0 60.85 1.37 1.5222 0 2 2 61.84 1.25 1.5002 2 3 0 63.76 1.18 1.4598 3 0 1 64.19 27.33 1.4509 1 2 2 64.61 2.86 1.4425 0 4 0 64.97 4.10 1.4354 2 0 2 66.02 8.45 1.4152 3 1 1 66.93 7.47 1.3981 3 2 0 67.21 2.64 1.3929 2 1 2 67.71 2.98 1.3839 2 3 1 72.58 3.03 1.3025 3 2 1 73.72 3.16 1.2851 2 2 2 75.12 4.77 1.2647 1 3 2 77.18 12.11 1.2360 2 4 0 80.05 3.23 1.1988 4 0 0 82.12 2.27 1.1737 4 1 0 82.60 7.85 1.1681 3 1 2 83.06 2.99 1.1628 3 3 1 83.37 2.06 1.1592 1 0 3 85.42 6.12 1.1365 1 1 3 86.64 2.45 1.1237 0 4 2 86.80 1.25 1.1220 1 5 0 88.75 6.46 1.1023 3 2 2 89.15 4.36 1.0985 0 5 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.