Cattierite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from single crystal data of R061039
      Nowack E, Schwarzenbach D, Hahn T
      Acta Crystallographica B47 (1991) 650-659
      Charge densities in CoS2 and NiS2 (pyrite structure)
      Note: multipole model
      Locality: synthetic

      CELL PARAMETERS:   5.5180  5.5180  5.5180   90.000   90.000   90.000
      SPACE GROUP: Pa3       

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Ni     0.00000   0.00000   0.00000     1.000     0.341
            S      0.38987   0.38987   0.38987     1.000     0.352

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    0.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  5 +/-  5 +/-  5
            MAX. ABS. INTENSITY / VOLUME**2:      55.92510999    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                28.01         38.51        3.1858    1   1   1
                32.45        100.00        2.7590    2   0   0
                36.41         40.24        2.4677    2   1   0
                40.02         35.15        2.2527    2   1   1
                46.55         51.95        1.9509    2   2   0
                49.56          1.01        1.8393    2   2   1
                55.21         90.75        1.6637    3   1   1
                57.89         15.99        1.5929    2   2   2
                60.49         14.18        1.5304    3   0   2
                63.03          3.09        1.4747    3   1   2
                63.03         14.72        1.4747    3   2   1
                75.03         13.13        1.2659    3   3   1
                77.34          6.05        1.2339    4   2   0
                77.34          6.05        1.2339    4   0   2
                79.62          5.73        1.2041    4   2   1
                81.88          2.72        1.1764    3   3   2
                86.38         12.02        1.1264    4   2   2
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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.