Ferropyrosmaltite
Diffraction data computed using the structute from the paper listed below,
along with the cell parameters refined from single crystal data of R060438
      CELL PARAMETERS:  13.3120 13.3120  7.0820   90.000   90.000  120.000
      SPACE GROUP: P-3m1     

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Fe     0.00000   0.00000   0.00000     1.000     1.240
            Fe     0.25501   0.00000   0.00000     1.000     0.949
            Fe     0.50000   0.00000   0.00000     1.000     0.786
            Fe     0.50261   0.25131   0.01936     1.000     0.774
            Si     0.43705   0.10413   0.62659     1.000     0.568
            O      0.34087   0.00000   0.50000     1.000     1.063
            O      0.56365   0.12730   0.56067     1.000     0.924
            O      0.43085   0.21542   0.55826     1.000     0.997
            O      0.41951   0.08284   0.85065     1.000     0.802
            Cl     0.16932   0.08466   0.77402     0.597     1.280
            OH     0.16519   0.08260   0.87499     0.403     1.067
            OH     0.33465   0.16732   0.13142     1.000     1.051
            OH     0.58142   0.16284   0.14456     1.000     0.871
            OH     0.33333   0.66667   0.12611     1.000     0.904

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/- 10 +/- 10 +/-  6
            MAX. ABS. INTENSITY / VOLUME**2:      28.21477148    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                 7.67         14.55       11.5285    1   0   0
                12.50         88.82        7.0820    0   0   1
                13.30          6.55        6.6560    1   1   0
                14.68         14.76        6.0344    0   1   1
                15.37          2.50        5.7643    2   0   0
                18.29          4.83        4.8501    1   1   1
                19.86          4.94        4.4706    2   0   1
                20.38          3.66        4.3574    2   1   0
                23.98          7.12        3.7112    1   2   1
                25.15         29.76        3.5410    0   0   2
                26.33         12.26        3.3849    0   1   2
                26.33          1.60        3.3849    1   0   2
                26.79          3.24        3.3280    2   2   0
                29.61          1.41        3.0172    0   2   2
                29.66          2.92        3.0120    2   2   1
                31.03         11.94        2.8821    4   0   0
                32.58          1.23        2.7480    2   1   2
                32.58          3.87        2.7480    1   2   2
                33.57          4.10        2.6695    4   0   1
                33.57         95.90        2.6695    0   4   1
                37.96          2.12        2.3706    4   1   1
                38.12          2.82        2.3607    0   0   3
                40.35         17.20        2.2353    4   0   2
                40.35         37.42        2.2353    0   4   2
                43.61          1.37        2.0756    2   1   3
                47.90          1.11        1.8991    1   3   3
                49.94         18.16        1.8263    0   4   3
                49.94          8.28        1.8263    4   0   3
                52.28          1.44        1.7500    1   0   4
                55.20         24.91        1.6640    4   4   0
                55.73          1.82        1.6495    0   5   3
                56.84         16.98        1.6199    4   4   1
                56.96          1.21        1.6167    3   3   3
                61.46          9.70        1.5086    4   0   4
                61.46          6.85        1.5086    0   4   4
                61.58          5.72        1.5060    4   4   2
                64.34          1.31        1.4479    4   1   4
                64.68          1.29        1.4411    8   0   0
                65.95          1.73        1.4164    0   0   5
                66.18          9.39        1.4121    8   0   1
                68.92          1.21        1.3624    4   5   2
                69.06          4.55        1.3601    4   4   3
                70.56          2.87        1.3348    0   8   2
                70.56          4.06        1.3348    8   0   2
                74.67          4.65        1.2712    4   0   5
                77.62          1.40        1.2300    0   8   3
                77.62          3.91        1.2300    8   0   3
                87.22          3.15        1.1176    0   8   4
                87.22          1.49        1.1176    8   0   4
                89.79          1.55        1.0923    0   4   6
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.