Simpsonite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern for R050629
      Ercit T S, Cerny P, Hawthorne F C
      The Canadian Mineralogist 30 (1992) 663-671
      The crystal chemistry of simpsonite

      CELL PARAMETERS:   7.383807   7.383807   4.514612   90.00000   90.00000   120.0000
      SPACE GROUP: P3
      X-RAY WAVELENGTH:     1.541838
               2-THETA      INTENSITY    D-SPACING   H   K   L
                13.85         42.54        6.3946    1   0   0
                19.66         57.33        4.5146    0   0   1
                24.10         59.79        3.6919    1   1   0
                24.12         34.44        3.6881    0   1   1
                24.12         33.84        3.6881    1   0   1
                27.89         29.63        3.1973    2   0   0
                31.28         51.55        2.8580    1   1   1
                31.28         48.45        2.8580    2  -1   1
                34.35         28.73        2.6092    0   2   1
                34.35         26.86        2.6092    2   0   1
                37.18         45.16        2.4169    1   2   0
                37.18          5.33        2.4169    2   1   0
                39.92         10.90        2.2573    0   0   2
                42.38          4.44        2.1315    3   0   0
                42.40          6.14        2.1308   -1   3   1
                42.40          6.19        2.1308    3  -1   1
                42.40         43.00        2.1308    1   2   1
                42.40          5.92        2.1308    2   1   1
                42.44          3.52        2.1286    0   1   2
                42.44          3.19        2.1286    1   0   2
                47.12          3.45        1.9275    0   3   1
                47.12          3.29        1.9275    3   0   1
                47.16         11.87        1.9259    1   1   2
                47.16          8.42        1.9259    2  -1   2
                49.39          7.72        1.8440    0   2   2
                49.39          5.75        1.8440    2   0   2
                51.49         14.99        1.7735    3   1   0
                51.49          2.40        1.7735    1   3   0
                55.64         15.97        1.6507   -1   4   1
                55.64          1.61        1.6507    4  -1   1
                55.64         16.33        1.6507    3   1   1
                55.64          1.37        1.6507    1   3   1
                55.68          1.35        1.6497   -1   3   2
                55.68         26.93        1.6497    3  -1   2
                55.68         24.94        1.6497    1   2   2
                55.68          1.83        1.6497    2   1   2
                57.62          4.51        1.5986    4   0   0
                59.62          1.68        1.5498    0   3   2
                59.62          1.52        1.5498    3   0   2
                61.49          5.98        1.5070    0   4   1
                61.49          5.90        1.5070    4   0   1
                61.59          3.06        1.5049    0   0   3
                63.36          1.19        1.4670    3   2   0
                63.36          7.18        1.4670    2   3   0
                63.46          1.29        1.4649    0   1   3
                63.46          1.38        1.4649    1   0   3
                67.02          3.19        1.3954    1   4   0
                67.02         12.18        1.3954    4   1   0
                67.03          1.64        1.3952   -2   5   1
                67.03          8.93        1.3952    5  -2   1
                67.03          1.55        1.3952    3   2   1
                67.03          8.11        1.3952    2   3   1
                67.07          1.10        1.3946    4  -1   2
                67.07          5.77        1.3946    3   1   2
                67.07          5.61        1.3946   -1   4   2
                67.12          5.21        1.3935    1   1   3
                67.12          5.54        1.3935    2  -1   3
                68.92          3.89        1.3616    0   2   3
                68.92          3.81        1.3616    2   0   3
                70.60          2.16        1.3332   -1   5   1
                70.60          3.89        1.3332    1   4   1
                70.60          4.33        1.3332    5  -1   1
                70.60          2.16        1.3332    4   1   1
                72.39          2.03        1.3046    4   0   2
                72.39          2.09        1.3046    0   4   2
                74.18          1.18        1.2775   -1   3   3
                74.18          1.81        1.2775    1   2   3
                74.18          5.52        1.2775    3  -1   3
                74.18          1.40        1.2775    2   1   3
                77.55          4.29        1.2301    5  -2   2
                77.55          3.87        1.2301    2   3   2
                80.94          2.12        1.1869   -1   5   2
                80.94          2.07        1.1869    5  -1   2
                80.94          1.65        1.1869    1   4   2
                80.94          2.12        1.1869    4   1   2
                84.34          3.81        1.1475   -1   4   3
                84.34          3.69        1.1475    3   1   3
                86.09          2.74        1.1287    0   0   4
                89.34          1.59        1.0958    0   4   3
                89.34          1.61        1.0958    4   0   3
                89.34          1.61        1.0958    4   0   3
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.