Gersdorffite-Pca21
Diffraction data computed using the structure from the paper listed below, 
along with the cell parameters refined from single crystal data of R070342
      Bayliss P
      American Mineralogist 67 (1982) 1058-1064
      A further crystal structure refinement of gersdorffite
      Sample: M15861
      Locality: Garson mine, Sudbury, Ontario, Canada

      CELL PARAMETERS:   5.6811  5.6870  5.6880   90.000   90.000   90.000
      SPACE GROUP: Pca2_1    

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Fe     0.00000   0.25000   0.00000     0.190     0.700
            Co     0.00000   0.25000   0.00000     0.270     0.700
            Ni     0.00000   0.25000   0.00000     0.540     0.700
            As     0.37500   0.62500   0.37500     0.520     0.600
            S      0.37500   0.62500   0.37500     0.480     1.000
            As     0.62500   0.87500   0.62500     0.520     0.600
            S      0.62500   0.87500   0.62500     0.480     1.000

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  5 +/-  5 +/-  5
            MAX. ABS. INTENSITY / VOLUME**2:      45.16984985    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                27.17         19.94        3.2824    1   1   1
                31.46         24.45        2.8440    0   0   2
                31.46         24.44        2.8435    0   2   0
                31.49         24.36        2.8405    2   0   0
                35.28         55.04        2.5437    0   1   2
                35.30         54.98        2.5428    1   2   0
                35.32         54.88        2.5413    2   0   1
                38.79         41.42        2.3216    1   1   2
                38.79         41.41        2.3214    1   2   1
                38.81         41.34        2.3202    2   1   1
                45.09         16.62        2.0108    0   2   2
                45.11         16.59        2.0098    2   0   2
                45.12         16.58        2.0096    2   2   0
                53.43         50.01        1.7148    1   1   3
                53.44         49.99        1.7146    1   3   1
                53.48         49.85        1.7133    3   1   1
                56.03         15.93        1.6412    2   2   2
                58.51         11.06        1.5774    0   3   2
                58.53         11.05        1.5770    2   0   3
                58.56         11.02        1.5762    3   2   0
                60.95          9.64        1.5200    1   2   3
                60.96          9.64        1.5199    1   3   2
                60.97          9.63        1.5196    2   1   3
                60.98          9.63        1.5195    2   3   1
                61.00          9.62        1.5190    3   1   2
                61.00          9.62        1.5189    3   2   1
                65.66          1.54        1.4220    0   0   4
                65.67          1.54        1.4217    0   4   0
                65.75          1.53        1.4203    4   0   0
                74.62          2.86        1.2718    0   2   4
                74.63          2.86        1.2717    0   4   2
                74.64          2.86        1.2716    2   0   4
                74.65          2.85        1.2714    2   4   0
                74.70          2.85        1.2706    4   0   2
                74.71          2.85        1.2706    4   2   0
                76.80          9.07        1.2411    1   2   4
                76.83          9.06        1.2408    2   4   1
                76.88          9.04        1.2401    4   1   2
                78.97          4.17        1.2123    2   3   3
                79.00          4.16        1.2120    3   2   3
                79.00          4.16        1.2120    3   3   2
                83.23          3.99        1.1608    2   2   4
                83.24          3.99        1.1607    2   4   2
                83.29          3.98        1.1601    4   2   2
                89.54          9.13        1.0946    1   1   5
                89.56          9.12        1.0944    1   5   1
                89.59          9.12        1.0941    3   3   3
                89.67          9.10        1.0934    5   1   1
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.