Pyrite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern of R080030
      Bayliss P
      American Mineralogist 62 (1977) 1168-1172
      Crystal structure refinement of a weakly anisotropic pyrite
      cubic model
      _database_code_amcsd 0000605

      CELL PARAMETERS:   5.439936   5.439936   5.439936   90.00000   90.00000   90.00000
      SPACE GROUP: Pa3
      X-RAY WAVELENGTH:     1.541838
      MAX. ABS. INTENSITY / VOLUME**2:      47.22399758
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                13.00         39.18        3.1407    1   1   1
                15.02         95.52        2.7200    2   0   0
                16.80         54.86        2.4328    2   1   0
                18.41         45.47        2.2208    2   1   1
                21.28         51.01        1.9233    2   2   0
                25.01        100.00        1.6402    3   1   1
                26.14         15.84        1.5704    2   2   2
                27.22         16.11        1.5088    3   0   2
                28.27         15.90        1.4539    3   2   1
                28.27          5.65        1.4539    3   1   2
                33.05         10.49        1.2480    3   3   1
                33.93          6.56        1.2164    4   2   0
                33.93          6.56        1.2164    4   0   2
                34.80          8.55        1.1871    4   2   1
                35.64          4.21        1.1598    3   3   2
                37.28         12.51        1.1104    4   2   2
                37.28         12.51        1.1104    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.