Elpasolite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R061029 Menzer G Fortschritte der Mineralogie 17 (1932) 61-61 Ueber die Kristallstrukturen der Kryolithgruppe _cod_database_code 1011068 _database_code_amcsd 0017967 CELL PARAMETERS: 8.0650 8.0650 8.0650 90.000 90.000 90.000 SPACE GROUP: Pa3 ATOM X Y Z OCCUPANCY ISO(B) Na 0.50000 0.50000 0.50000 1.000 1.500 K 0.25000 0.25000 0.25000 1.000 1.500 Al 0.00000 0.00000 0.00000 1.000 0.600 F 0.22000 0.03000 0.01000 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 19.07484035 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 19.06 18.58 4.6563 1 1 1 22.04 1.49 4.0325 2 0 0 24.68 1.60 3.6068 2 1 0 27.08 8.02 3.2925 2 1 1 31.37 100.00 2.8514 2 2 0 38.67 61.34 2.3282 2 2 2 41.91 1.70 2.1555 3 1 2 44.96 84.52 2.0162 4 0 0 47.85 3.17 1.9009 4 1 1 49.25 3.28 1.8502 3 3 1 55.85 30.27 1.6463 4 2 2 58.34 1.57 1.5817 4 1 3 58.34 1.23 1.5817 4 3 1 59.56 1.38 1.5521 3 3 3 59.56 4.95 1.5521 5 1 1 61.96 1.21 1.4976 4 3 2 65.47 32.66 1.4257 4 4 0 68.88 1.20 1.3632 5 1 3 72.21 1.22 1.3083 6 1 1 74.39 8.79 1.2752 6 0 2 74.39 5.24 1.2752 6 2 0 78.70 4.42 1.2158 6 2 2 82.94 7.53 1.1641 4 4 4 86.10 1.85 1.1293 5 5 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.