Avogadrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110062 Brunton G Acta Crystallographica B25 (1969) 2161-2162 The crystal structure of KBF4 _database_code_amcsd 0009363 CELL PARAMETERS: 8.6710 5.4880 7.0348 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) K 0.18449 0.25000 0.16110 1.000 1.871 B 0.06260 0.25000 0.68970 1.000 1.684 F 0.17890 0.25000 0.55600 1.000 3.265 F -0.08140 0.25000 0.60490 1.000 3.915 F 0.07740 0.04400 0.80390 1.000 2.706 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 5.332071255 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.22 4.03 5.4630 1 0 1 20.53 1.27 4.3270 0 1 1 22.97 17.51 3.8717 1 1 1 24.11 3.03 3.6909 2 0 1 25.32 35.19 3.5174 0 0 2 26.19 97.58 3.4020 2 1 0 27.36 31.48 3.2594 1 0 2 29.16 100.00 3.0627 2 1 1 31.93 69.83 2.8024 1 1 2 32.63 37.80 2.7440 0 2 0 32.79 6.54 2.7315 2 0 2 36.65 20.47 2.4521 1 2 1 36.75 9.92 2.4454 2 1 2 37.42 4.78 2.4035 3 1 1 38.84 26.67 2.3186 2 2 0 39.82 17.33 2.2636 1 0 3 40.39 32.74 2.2331 3 0 2 40.98 59.68 2.2021 2 2 1 41.66 4.75 2.1677 4 0 0 41.75 4.42 2.1635 0 2 2 41.90 4.09 2.1563 0 1 3 43.09 45.08 2.0992 1 2 2 43.23 49.82 2.0926 1 1 3 43.69 33.18 2.0716 4 0 1 43.77 37.04 2.0684 3 1 2 43.90 4.99 2.0626 2 0 3 44.96 27.43 2.0162 4 1 0 46.94 3.62 1.9359 2 2 2 50.09 12.03 1.8210 3 0 3 51.63 6.77 1.7705 0 3 1 52.00 1.98 1.7587 0 0 4 52.30 1.12 1.7492 4 1 2 52.40 2.04 1.7462 1 2 3 56.11 1.90 1.6391 2 3 1 57.80 16.41 1.5953 1 3 2 57.93 5.51 1.5918 4 0 3 59.42 4.67 1.5554 5 0 2 61.07 13.36 1.5173 3 2 3 61.74 1.56 1.5024 3 0 4 62.02 4.55 1.4965 5 1 2 62.75 3.76 1.4807 0 2 4 63.77 5.12 1.4596 1 2 4 64.62 1.97 1.4423 0 3 3 64.98 2.48 1.4351 5 2 1 65.62 4.46 1.4228 1 3 3 66.02 5.84 1.4151 3 3 2 66.93 11.55 1.3981 4 3 0 66.96 2.53 1.3975 6 1 0 67.13 1.36 1.3943 5 0 3 67.44 2.65 1.3888 1 0 5 68.37 6.51 1.3720 0 4 0 68.45 6.02 1.3707 6 1 1 68.90 3.41 1.3629 0 1 5 69.57 1.45 1.3514 5 1 3 70.35 1.82 1.3383 2 0 5 71.14 3.30 1.3253 4 1 4 71.61 2.58 1.3178 3 2 4 72.73 3.56 1.3002 2 1 5 73.36 2.97 1.2906 3 3 3 74.16 3.00 1.2787 6 2 0 75.13 2.48 1.2645 1 4 2 75.84 1.63 1.2545 1 3 4 76.66 8.18 1.2430 5 2 3 79.57 1.15 1.2047 5 1 4 79.72 2.80 1.2028 2 2 5 81.57 2.37 1.1802 4 0 5 82.52 1.16 1.1690 3 4 2 82.57 2.28 1.1684 7 0 2 84.75 2.52 1.1439 4 4 1 87.46 1.46 1.1153 0 3 5 88.09 1.76 1.1089 5 3 3 88.13 1.67 1.1085 2 1 6 89.42 2.44 1.0958 3 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.