Greigite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from single crystal data of R120103
      Skinner B J, Erd R C, Grimaldi F S
      American Mineralogist 49 (1964) 543-555
      Greigite, the thio-spinel of iron; a new mineral
      _database_code_amcsd 0000127

      CELL PARAMETERS:   9.8830  9.8830  9.8830   90.000   90.000   90.000
      ALTERNATE SETTING FOR SPACE GROUP: Fd3m      

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Fe     0.12500   0.12500   0.12500     1.000     3.200
            Fe     0.50000   0.50000   0.50000     1.000     3.200
            S      0.25050   0.25050   0.25050     1.000     3.200

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  9 +/-  9 +/-  9
            MAX. ABS. INTENSITY / VOLUME**2:      48.48679493    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                15.53          6.20        5.7060    1   1   1
                25.49         27.77        3.4942    2   2   0
                29.99        100.00        2.9798    3   1   1
                36.36         47.96        2.4708    4   0   0
                39.76          1.04        2.2673    3   3   1
                44.93          8.67        2.0174    4   2   2
                47.82         20.35        1.9020    5   1   1
                47.82          6.36        1.9020    3   3   3
                52.37         62.04        1.7471    4   4   0
                59.12          2.74        1.5626    6   2   0
                61.53          6.62        1.5071    5   3   3
                65.43          5.84        1.4265    4   4   4
                71.43          2.25        1.3207    6   4   2
                73.62          5.45        1.2867    7   3   1
                73.62          2.91        1.2867    5   5   3
                77.22          5.38        1.2354    8   0   0
                84.99          2.87        1.1412    7   5   1
                88.48          4.67        1.1050    8   4   0
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       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.