Pyrite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern for R070692
      Bayliss P
      American Mineralogist 62 (1977) 1168-1172
      Crystal structure refinement of a weakly anisotropic pyrite
      cubic model

      CELL PARAMETERS:   5.435149   5.435149   5.435149   90.00000   90.00000   90.00000
      SPACE GROUP: Pa3
      X-RAY WAVELENGTH:     1.541838
               2-THETA      INTENSITY    D-SPACING   H   K   L
                13.02         39.18        3.1380    1   1   1
                15.04         95.52        2.7176    2   0   0
                16.82         54.86        2.4307    2   1   0
                18.43         45.47        2.2189    2   1   1
                21.31         51.01        1.9216    2   2   0
                25.04        100.00        1.6388    3   1   1
                26.17         15.84        1.5690    2   2   2
                27.25         16.11        1.5074    3   0   2
                28.30         15.90        1.4526    3   2   1
                28.30          5.65        1.4526    3   1   2
                33.09         10.49        1.2469    3   3   1
                33.97          6.56        1.2153    4   2   0
                33.97          6.56        1.2153    4   0   2
                34.84          8.55        1.1860    4   2   1
                35.68          4.21        1.1588    3   3   2
                37.32         12.51        1.1094    4   2   2
                37.32         12.51        1.1094    4   2   2
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.