Millerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R080122 Rajamani V, Prewitt C T The Canadian Mineralogist 12 (1974) 253-257 The crystal structure of millerite CELL PARAMETERS: 9.6160 9.6160 3.1460 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Ni -0.08781 0.08781 0.08800 1.000 0.530 S 0.11240 -0.11240 0.61640 1.000 0.560 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 2 MAX. ABS. INTENSITY / VOLUME**2: 48.85053098 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 18.45 55.55 4.8080 1 1 0 30.37 47.78 2.9430 1 0 1 32.25 89.17 2.7759 3 0 0 35.77 55.76 2.5101 0 2 1 37.41 11.49 2.4040 2 2 0 40.54 47.52 2.2251 2 1 1 48.92 100.00 1.8618 1 3 1 50.20 43.27 1.8173 4 1 0 52.72 45.16 1.7362 4 0 1 56.34 16.22 1.6330 3 2 1 57.50 29.04 1.6027 3 3 0 59.84 25.90 1.5457 0 1 2 63.17 2.21 1.4720 0 5 1 66.44 3.74 1.4071 1 2 2 67.48 6.62 1.3880 6 0 0 69.60 1.01 1.3508 5 1 1 70.64 4.05 1.3335 5 2 0 72.73 13.88 1.3001 3 1 2 75.77 8.73 1.2553 4 3 1 75.80 8.22 1.2550 0 4 2 78.82 3.42 1.2144 2 3 2 79.79 2.84 1.2020 4 4 0 81.78 7.01 1.1776 1 6 1 84.77 6.80 1.1436 5 0 2 87.70 3.22 1.1128 3 5 1 87.70 9.35 1.1128 7 0 1 87.72 5.39 1.1126 4 2 2 88.68 2.96 1.1030 7 1 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.