Grossular
Diffraction data computed using the structure from the paper listed below, 
along with the cell parameters refined from the powder pattern of R050081
      Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L
      Physics and Chemistry of Minerals 22 (1995) 159-169
      Local structural environment of calcium in garnets:
      A combined structure-refinement and XANES investigation
      Note: sample BRIC
      Locality: Bric Canizzi, Liguria, Italy

      CELL PARAMETERS:  11.9740 11.9740 11.9740   90.000   90.000   90.000
      SPACE GROUP: Ia-3d     

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Ca     0.12500   0.00000   0.25000     0.963     0.480
            Fe     0.12500   0.00000   0.25000     0.023     0.480
            Mn     0.12500   0.00000   0.25000     0.013     0.480
            Al     0.00000   0.00000   0.00000     0.500     0.390
            Fe     0.00000   0.00000   0.00000     0.380     0.390
            Fe     0.00000   0.00000   0.00000     0.060     0.390
            Ti     0.00000   0.00000   0.00000     0.060     0.390
            Si     0.37500   0.00000   0.25000     1.000     0.340
            O      0.03870   0.04690   0.65320     1.000     0.510

            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:      24.68016495    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                20.98          2.08        4.2334    2   2   0
                29.85         47.87        2.9935    4   0   0
                33.47        100.00        2.6775    4   2   0
                35.15          7.62        2.5529    3   3   2
                36.77         35.36        2.4442    4   2   2
                38.33         14.54        2.3483    4   3   1
                41.30         13.35        2.1861    5   2   1
                46.77         10.57        1.9424    5   3   2
                46.77         11.42        1.9424    6   1   1
                48.06          4.54        1.8933    6   2   0
                52.98         11.09        1.7283    4   4   4
                55.33         26.87        1.6605    6   4   0
                57.61         55.70        1.6001    6   4   2
                62.00         10.70        1.4967    8   0   0
                63.07          1.66        1.4739    7   4   1
                70.32         12.33        1.3387    8   4   0
                72.33         16.60        1.3065    8   4   2
                74.31          8.70        1.2764    6   6   4
                75.29          1.01        1.2622    8   5   1
                79.19          1.81        1.2096    9   4   1
                79.19          1.83        1.2096    8   5   3
                87.80          9.15        1.1118    8   6   4
                87.80          5.53        1.1118   10   4   0
                89.70         12.77        1.0931   10   4   2
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.