Gibbsite
      Balan E, Lazzeri M, Morin G, Mauri F
      American Mineralogist 91 (2006) 115-119
      First-principles study of the OH-stretching modes of gibbsite
      Locality: hypothetical structure calculated with DFT
      _database_code_amcsd 0003998

      CELL PARAMETERS:    8.7420   5.1120   9.8010   90.000   94.540   90.000
      SPACE GROUP: P2_1/n    
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    436.624
      Density (g/cm3):      2.373
      MAX. ABS. INTENSITY / VOLUME**2:      12.20355097    
      RIR:      1.675
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                18.16        100.00        4.8851    0   0   2         2
                20.14         34.76        4.4093    1   1   0         4
                20.38         14.72        4.3573    2   0   0         2
                26.31          5.51        3.3877   -2   0   2         2
                26.69         10.16        3.3404   -1   1   2         4
                27.79          8.33        3.2099    1   1   2         4
                28.51          4.11        3.1309    2   0   2         2
                36.12          7.99        2.4870   -3   1   1         4
                36.33         13.84        2.4728    0   2   1         4
                36.80          3.00        2.4426    0   0   4         2
                37.39         20.14        2.4054    3   1   1         4
                39.00          5.19        2.3093   -3   1   2         4
                39.80          7.41        2.2647    0   2   2         4
                41.36         10.10        2.1830    3   1   2         4
                41.54          1.42        2.1739   -1   1   4         4
                43.05          1.21        2.1013    1   1   4         4
                43.82         15.36        2.0658   -3   1   3         4
                45.09         11.47        2.0107    0   2   3         4
                45.83          1.54        1.9800    2   2   2         4
                46.99          1.10        1.9336    4   0   2         2
                47.02          7.76        1.9324    3   1   3         4
                50.14         14.03        1.8195   -3   1   4         4
                51.77         12.52        1.7659    0   2   4         4
                52.26          1.26        1.7503   -1   2   4         4
                53.53          1.26        1.7118    1   2   4         4
                53.99         12.46        1.6983    3   1   4         4
                54.15          1.21        1.6938   -4   0   4         2
                54.98          2.47        1.6702   -2   2   4         4
                55.72          1.08        1.6497    5   1   0         4
                57.42          2.21        1.6049    2   2   4         4
                57.62          1.07        1.5997   -5   1   2         4
                58.13          2.43        1.5870    2   3   0         4
                63.27          9.88        1.4698    3   3   0         4
                64.12          5.95        1.4524    6   0   0         2
                65.59          3.19        1.4233   -6   0   2         2
                65.59          3.72        1.4233   -3   3   2         4
                66.10          5.12        1.4136   -3   1   6         4
                67.25          1.91        1.3922    3   3   2         4
                68.30          3.49        1.3734    0   2   6         4
                70.11          1.75        1.3422    4   3   0         4
                71.00          3.15        1.3276    3   1   6         4
                75.53          1.50        1.2588   -3   1   7         4
                78.00          1.12        1.2250    0   2   7         4
                78.28          1.93        1.2213    0   0   8         2
                79.50          1.03        1.2057   -6   2   3         4
                79.73          1.27        1.2027    6   2   2         4
                80.96          1.21        1.1875    3   1   7         4
                83.78          1.64        1.1546   -6   2   4         4
                85.81          1.31        1.1324    0   4   4         4
                89.87          1.69        1.0915    6   2   4         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.