Pyroaurite
Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the single crystal data of R100053
      Ingram L, Taylor H F W
      Mineralogical Magazine 36 (1967) 465-479
      The crystal structures of sjoegrenite and pyroaurite
      Locality: Sweden
      _database_code_amcsd 0014447

      CELL PARAMETERS:   3.1111  3.1111 23.5040   90.000   90.000  120.000
      SPACE GROUP: R3m       

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Mg     0.00000   0.00000   0.00000     0.750     0.386
            Fe     0.00000   0.00000   0.00000     0.250     0.386
            C      0.00000   0.00000   0.16667     0.125     1.930
            O      0.23500  -0.23500   0.16667     0.125     2.597
            Wa     0.23500  -0.23500   0.16667     0.167     2.597
            O      0.66667   0.33333  -0.04660     1.000     1.263
            O      0.33333   0.66667   0.04460     1.000     1.263
            H      0.66667   0.33333  -0.07580     1.000     1.930
            H      0.33333   0.66667   0.07580     1.000     1.930

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  2 +/-  2 +/- 21
            MAX. ABS. INTENSITY / VOLUME**2:      25.76949091    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                11.29        100.00        7.8347    0   0   3
                22.70         25.42        3.9173    0   0   6
                34.14         28.20        2.6262    0   1   2
                36.69          1.20        2.4491    1   0   4
                38.51         23.80        2.3376    0   1   5
                45.69         27.14        1.9857    0   1   8
                51.60          9.26        1.7712    1   0  10
                54.84          4.15        1.6742    0   1  11
                59.42          9.01        1.5555    1   1   0
                60.70          9.54        1.5258    1   1   3
                61.79          4.54        1.5013    1   0  13
                64.45          3.46        1.4457    1   1   6
                65.51          1.74        1.4249    0   1  14
                70.34          1.52        1.3384    2   0   2
                72.37          1.12        1.3058    0   0  18
                73.07          3.15        1.2950    2   0   5
                73.41          3.92        1.2898    1   0  16
                78.03          2.62        1.2246    2   0   8
                82.54          1.13        1.1688    0   2  10
                85.14          1.33        1.1396    2   0  11
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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.