Vaesite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070763 Nowack E, Schwarzenbach D, Gonschorek W, Hahn T Zeitschrift fur Kristallographie 186 (1989) 213-215 Deformationsdichten in CoS2 und NiS2 mit pyritstruktur Note: T = 295 K CELL PARAMETERS: 5.6740 5.6740 5.6740 90.000 90.000 90.000 SPACE GROUP: Pa3 ATOM X Y Z OCCUPANCY ISO(B) Ni 0.00000 0.00000 0.00000 1.000 0.450 S 0.39482 0.39482 0.39482 1.000 0.387 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 56.43096892 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 27.22 29.53 3.2759 1 1 1 31.54 100.00 2.8370 2 0 0 35.37 33.19 2.5375 2 1 0 38.88 30.55 2.3164 2 1 1 45.20 49.55 2.0061 2 2 0 48.11 1.47 1.8913 2 2 1 53.57 78.20 1.7108 3 1 1 56.15 14.81 1.6379 2 2 2 58.67 13.93 1.5737 3 0 2 61.11 15.18 1.5164 3 2 1 61.11 1.75 1.5164 3 1 2 68.14 1.05 1.3761 3 2 2 70.40 1.06 1.3374 4 1 1 72.63 13.47 1.3017 3 3 1 74.84 4.87 1.2687 4 0 2 74.84 4.87 1.2687 4 2 0 77.02 4.16 1.2382 4 2 1 79.18 1.79 1.2097 3 3 2 83.46 10.15 1.1582 4 2 2 85.58 1.12 1.1348 4 3 0 87.70 1.33 1.1128 4 1 3 89.82 3.56 1.0920 3 3 3 89.82 25.64 1.0920 5 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.