Chalcopyrite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R050018 Hall S R, Stewart J M Acta Crystallographica B29 (1973) 579-585 The crystal structure refinement of chalcopyrite, CuFeS2 CELL PARAMETERS: 5.3150 5.3150 10.4700 90.000 90.000 90.000 SPACE GROUP: I-42d ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 1.000 1.487 Fe 0.00000 0.00000 0.50000 1.000 0.926 S 0.25740 0.25000 0.12500 1.000 1.003 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 4 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 106.7231166 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 29.25 100.00 3.0530 1 1 2 33.73 6.06 2.6575 2 0 0 34.26 2.89 2.6175 0 0 4 48.44 18.43 1.8791 2 2 0 48.84 35.88 1.8648 2 0 4 57.60 21.93 1.6003 3 1 2 58.30 10.50 1.5827 1 1 6 60.67 1.75 1.5265 2 2 4 70.93 4.56 1.3288 4 0 0 72.18 2.15 1.3088 0 0 8 78.51 3.47 1.2184 3 3 2 79.11 6.77 1.2105 3 1 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.