Molybdenite
Diffraction data computed using the structure from the paper listed below, 
along with the cell parameters refined from single crystal data of R060124
      Schonfeld B, Huang J J, Moss S C
      Acta Crystallographica B39 (1983) 404-407
      Anisotropic mean-square displacements (MSD) in single crystals
      of 2H- and 3R-MoS2
      Note: 2H polytype, this is the most common in nature
      Locality: synthetic

      CELL PARAMETERS:   3.1530  3.1530 12.2700   90.000   90.000  120.000
      SPACE GROUP: P6_3/mmc  

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Mo     0.33333   0.66667   0.25000     1.000     1.000
            S      0.33333   0.66667   0.62750     1.000     1.000

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    0.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  2 +/-  2 +/- 11
            MAX. ABS. INTENSITY / VOLUME**2:      144.1279236    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                14.44        100.00        6.1350    0   0   2
                29.11          1.60        3.0675    0   0   4
                32.80         25.48        2.7306    1   0   0
                33.62         13.31        2.6654    1   0   1
                36.00         14.36        2.4946    1   0   2
                39.69         64.23        2.2710    1   0   3
                44.29          4.28        2.0450    0   0   6
                49.97         32.56        1.8252    1   0   5
                56.20          2.91        1.6368    1   0   6
                58.55         15.25        1.5765    1   1   0
                60.35          4.55        1.5338    0   0   8
                60.65         10.50        1.5269    1   1   2
                63.02          2.41        1.4751    1   0   7
                68.76          2.18        1.3653    2   0   0
                69.24          1.41        1.3569    2   0   1
                70.41          4.00        1.3372    1   0   8
                70.69          1.54        1.3327    2   0   2
                73.07          8.13        1.2950    2   0   3
                76.26          4.08        1.2486    1   1   6
                80.51          6.47        1.1931    2   0   5
                89.06          7.96        1.0993    1   1   8
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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.