Chalcopyrite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern for R050222
      Hall S R, Stewart J M
      Acta Crystallographica B29 (1973) 579-585
      The crystal structure refinement of chalcopyrite, CuFeS2

      CELL PARAMETERS:   5.289000   5.289000   10.42300   90.00000   90.00000   90.00000
      SPACE GROUP: I-42d
      X-RAY WAVELENGTH:     1.541838
               2-THETA      INTENSITY    D-SPACING   H   K   L
                29.39        100.00        3.0376    1   1   2
                33.91          6.06        2.6420    2   0   0
                34.36          2.90        2.6083    0   0   4
                48.71         18.35        1.8682    2   2   0
                49.05         35.74        1.8561    2   0   4
                57.91         21.80        1.5913    3   1   2
                58.51         10.45        1.5765    1   1   6
                60.96          1.73        1.5188    2   2   4
                71.35          4.53        1.3210    4   0   0
                72.41          2.14        1.3041    0   0   8
                78.98          3.45        1.2114    3   3   2
                79.49          6.73        1.2048    3   1   6
                79.49          6.73        1.2048    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.