Corundum
      Diffraction data computed using the structure from the paper listed below, 
      along with the cell parameters refined from single crystal data of X080007
      Lewis J, Schwarzenbach D, Flack H D
      Acta Crystallographica A38 (1982) 733-739
      Electric field gradients and charge density in corundum alpha-Al2O3

      CELL PARAMETERS:   4.7820  4.7820 12.9820   90.000   90.000  120.000
      SPACE GROUP: R-3c      

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Al     0.00000   0.00000   0.35216     1.000     0.225
            O      0.30624   0.00000   0.25000     1.000     0.273

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  3 +/-  3 +/- 11
            MAX. ABS. INTENSITY / VOLUME**2:      12.17091192    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                25.51         61.73        3.4913    0   1   2
                35.13         95.87        2.5545    1   0   4
                37.62         44.61        2.3910    1   1   0
                43.23        100.00        2.0928    1   1   3
                46.01          1.46        1.9727    2   0   2
                52.42         50.01        1.7456    0   2   4
                57.44         99.48        1.6043    1   1   6
                59.48          2.63        1.5540    2   1   1
                60.88          3.31        1.5217    1   2   2
                61.36          7.49        1.5109    0   1   8
                66.30         39.72        1.4099    2   1   4
                67.90         61.76        1.3804    3   0   0
                70.21          1.31        1.3405    1   2   5
                74.25          1.50        1.2773    2   0   8
                76.97         17.51        1.2388    1   0  10
                77.24          9.49        1.2351    1   1   9
                80.31          2.30        1.1955    2   2   0
                83.98          1.93        1.1523    2   2   3
                85.94          1.41        1.1310    3   1   2
                86.36          2.98        1.1266    1   2   8
                89.00          8.29        1.0999    0   2  10
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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.