Pyrope
Diffraction data computed using the structure from the paper listed below, 
along with the cell parameters refined from single crystal data of R080060
      Gibbs G V, Smith J V
      American Mineralogist 50 (1965) 2023-2039
      Refinement of the crystal structure of synthetic pyrope
      refinement D, note that temperature factors reported for Si were labelled
      incorrectly in the paper

      CELL PARAMETERS:  11.4550 11.4550 11.4550   90.000   90.000   90.000
      SPACE GROUP: Ia-3d     

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Al     0.00000   0.00000   0.00000     1.000     0.315
            Mg     0.12500   0.00000   0.25000     1.000     0.763
            Si     0.37500   0.00000   0.25000     1.000     0.259
            O      0.03284   0.05014   0.65330     1.000     0.490

            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:      14.22037237    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                18.98          6.65        4.6765    2   1   1
                21.95          1.74        4.0500    2   2   0
                29.17          6.61        3.0615    3   2   1
                31.23         55.77        2.8637    4   0   0
                35.03        100.00        2.5614    4   2   0
                36.80         34.71        2.4422    3   3   2
                38.50         22.54        2.3382    4   2   2
                40.14         25.66        2.2465    4   3   1
                43.26         11.78        2.0914    5   2   1
                44.75          2.67        2.0250    4   4   0
                49.02         11.67        1.8582    6   1   1
                49.02          6.85        1.8582    5   3   2
                50.38          6.78        1.8112    6   2   0
                54.32          1.94        1.6889    6   3   1
                55.58         14.87        1.6534    4   4   4
                58.06         41.91        1.5885    6   4   0
                60.48         64.53        1.5307    6   4   2
                64.00          2.65        1.4548    7   3   2
                65.15         11.83        1.4319    8   0   0
                66.29          2.70        1.4100    7   4   1
                68.54          3.21        1.3691    6   5   3
                72.94          1.60        1.2970    7   5   2
                74.02         13.08        1.2807    8   4   0
                76.17         17.41        1.2498    8   4   2
                77.23          3.37        1.2352    7   6   1
                78.30          9.71        1.2211    6   6   4
                79.35          1.94        1.2075    8   5   1
                79.35          2.32        1.2075    7   5   4
                83.55          3.73        1.1571    8   5   3
                83.55          2.86        1.1571    9   4   1
                85.64          1.12        1.1342   10   1   1
                86.68          1.83        1.1233   10   2   0
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.