Calcite
      Prencipe M, Pascale F, Zicovich-Wilson C M, Saunders V R, Orlando R, Dovesi R
      Physics and Chemistry of Minerals 31 (2004) 559-564
      The vibrational spectrum of calcite (CaCO3): an ab initio
      quantum-mechanical calculation
      Note: Theoretically derived structure
      _database_code_amcsd 0008879

      CELL PARAMETERS:    5.0492   5.0492  17.3430   90.000   90.000  120.000
      SPACE GROUP: R-3c      
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    382.913
      Density (g/cm3):      2.604
      MAX. ABS. INTENSITY / VOLUME**2:      25.77974246    
      RIR:      3.224
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                22.78          7.58        3.9044    0   1   2         6
                29.00        100.00        3.0788    1   0   4         6
                30.94          2.46        2.8905    0   0   6         2
                35.56         13.73        2.5246    1   1   0         6
                38.93         19.76        2.3136    1   1   3        12
                42.65         14.17        2.1200    2   0   2         6
                46.52          6.12        1.9522    0   2   4         6
                46.77         20.02        1.9423    0   1   8         6
                47.84         19.87        1.9014    1   1   6        12
                55.88          3.84        1.6453    2   1   1        12
                56.70          9.30        1.6235    1   2   2        12
                59.89          5.20        1.5443    2   1   4        12
                60.10          2.42        1.5394    2   0   8         6
                60.44          3.20        1.5318    1   1   9        12
                62.22          2.37        1.4920    1   2   5        12
                63.86          6.71        1.4576    3   0   0         6
                64.47          4.00        1.4453    0   0  12         2
                68.21          1.57        1.3749    2   1   7        12
                69.14          2.17        1.3587    0   2  10         6
                71.82          2.67        1.3143    1   2   8        12
                75.28          1.06        1.2623    2   2   0         6
                75.85          1.96        1.2543    1   1  12        12
                80.23          2.29        1.1965    2   1  10        12
                82.61          4.67        1.1679    1   3   4        12
                83.58          2.08        1.1568    2   2   6        12
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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.