Troilite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern for R070242
      Skala R, Cisarova I, Drabek M
      American Mineralogist 91 (2006) 917-921
      Inversion twinning in troilite
      Sample: Etter

      CELL PARAMETERS:   5.954424   5.954424   11.79902   90.00000   90.00000   120.0000
      SPACE GROUP: P-62c

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Fe     0.37910   0.05490   0.12303     1.000     1.200
            S      0.00000   0.00000   0.00000     1.000     1.074
            S      0.33333   0.66667   0.01980     1.000     0.987
            S      0.66530  -0.00350   0.25000     1.000     1.026

            X-RAY WAVELENGTH:     0.710730
            BOUNDS ON TWO THETA:    5.0  55.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  6 +/-  6 +/- 15
            MAX. ABS. INTENSITY / VOLUME**2:      361.8817543
            The INTENSITY cut off value is   2.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                 7.95          2.54        5.1567    1   0   0
                 8.67          7.08        4.7251    1   0   1
                13.75         39.75        2.9772    1   1   0
                13.87          6.88        2.9498    0   0   4
                15.40         35.62        2.6579    1   1   2
                16.25          5.64        2.5189    2   0   1
                19.00          5.81        2.1563    2   0   3
                19.09          3.68        2.1458    1   0   5
                19.55        100.00        2.0954    1   1   4
                21.03          2.64        1.9490    2   1   0
                21.32         12.05        1.9230    2   1   1
                23.50          9.60        1.7464    2   1   3
                23.88         30.34        1.7189    3   0   0
                25.03          5.99        1.6409    1   1   6
                25.26          2.60        1.6261    2   1   4
                27.36          3.41        1.5028    2   1   5
                27.89          7.48        1.4749    0   0   8
                28.51          4.46        1.4434    2   2   2
                28.99          2.50        1.4198    3   1   1
                31.02         11.24        1.3290    2   2   4
                31.19          5.68        1.3216    1   1   8
                32.19          2.29        1.2815    4   0   1
                32.36          2.54        1.2749    2   1   7
                33.77          2.39        1.2231    3   1   5
                35.13          3.12        1.1771    3   2   1
                36.55          3.27        1.1329    3   2   3
                36.60          2.10        1.1314    4   0   5
                37.01          9.29        1.1193    3   0   8
                37.49          3.25        1.1054    4   1   2
                39.49          4.57        1.0514    4   1   4
                44.71          3.03        0.9337    1   1  12
                44.71          3.03        0.9337    1   1  12
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.