Grossular
Diffraction data computed using the structure from the paper listed below, 
along with the cell parameters refined from the powder pattern of R060452
      Lager G A, Rossman G R, Rotella F J, Schultz A J
      American Mineralogist 72 (1987) 766-768
      Neutron-diffraction structure of a low-water grossular at 20K

      CELL PARAMETERS:  11.8529 11.8529 11.8529   90.000   90.000   90.000
      SPACE GROUP: Ia-3d     

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Ca     0.12500   0.00000   0.25000     1.000     0.077
            Al     0.00000   0.00000   0.00000     1.000     0.051
            Si     0.37500   0.00000   0.25000     1.000     0.021
            O      0.03817   0.04559   0.65141     1.000     0.122

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/- 10 +/- 10 +/- 10
            MAX. ABS. INTENSITY / VOLUME**2:      25.98184991    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                30.16         35.18        2.9632    4   0   0
                33.82        100.00        2.6504    4   2   0
                35.52          7.09        2.5270    3   3   2
                37.16         18.77        2.4195    4   2   2
                38.74         14.42        2.3245    4   3   1
                41.74         13.31        2.1640    5   2   1
                43.18          3.21        2.0953    4   4   0
                47.27         10.28        1.9228    5   3   2
                47.27         11.67        1.9228    6   1   1
                48.58          1.38        1.8741    6   2   0
                53.57         15.35        1.7108    4   4   4
                55.94         27.06        1.6437    6   4   0
                57.10          1.18        1.6130    5   5   2
                58.25         42.66        1.5839    6   4   2
                62.71          9.92        1.4816    8   0   0
                63.79          1.69        1.4590    7   4   1
                71.15         10.16        1.3252    8   4   0
                73.18         17.65        1.2933    8   4   2
                75.20          7.03        1.2635    6   6   4
                76.20          1.09        1.2494    8   5   1
                80.16          2.02        1.1973    9   4   1
                80.16          2.13        1.1973    8   5   3
                83.10          2.00        1.1623   10   2   0
                88.94          6.24        1.1005   10   4   0
                88.94         10.43        1.1005    8   6   4
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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.