Andradite
      Diffraction data computed using the structure from the paper listed below, 
      along with the cell parameters refined from single crystal data of R100138
      Quartieri S, Oberti R, Boiocchi M, Dalconi M C, Boscherini F , Safonova O,
      Woodland A B
      American Mineralogist 91 (2006) 1240-1248
      Site preference and local geometry of Sc in garnets: Part II.
      The crystal-chemistry of octahedral Sc in the andradite-Ca3Sc2Si3O12 join
      Sample: adr100
      _database_code_amcsd 0004182

      CELL PARAMETERS:  12.0630 12.0630 12.0630   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     0.500
            Fe     0.00000   0.00000   0.00000     1.000     0.350
            Si     0.37500   0.00000   0.25000     1.000     0.270
            O      0.03940   0.04870   0.65540     1.000     0.500

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/- 11 +/- 11 +/- 11
            MAX. ABS. INTENSITY / VOLUME**2:      23.44892757    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                20.83         24.91        4.2649    2   2   0
                29.62         75.56        3.0157    4   0   0
                33.21        100.00        2.6974    4   2   0
                34.89          9.14        2.5718    3   3   2
                36.49         77.19        2.4623    4   2   2
                38.04         15.31        2.3657    4   3   1
                40.98         13.38        2.2024    5   2   1
                46.40         11.13        1.9569    5   3   2
                46.40         11.42        1.9569    6   1   1
                47.68         15.40        1.9073    6   2   0
                52.56          5.82        1.7411    4   4   4
                54.88         28.21        1.6728    6   4   0
                57.14         88.85        1.6120    6   4   2
                61.50         13.74        1.5079    8   0   0
                62.56          1.76        1.4849    7   4   1
                65.68          2.91        1.4216    8   2   2
                69.72         19.28        1.3487    8   4   0
                71.71         17.13        1.3162    8   4   2
                73.67         14.03        1.2859    6   6   4
                74.64          1.06        1.2716    7   5   4
                74.64          1.05        1.2716    8   5   1
                77.54          1.57        1.2312    8   4   4
                78.49          1.73        1.2185    8   5   3
                78.49          1.81        1.2185    9   4   1
                86.99          5.62        1.1200   10   4   0
                86.99          9.15        1.1200    8   6   4
                88.87         20.24        1.1012   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.