Titanite
      Ghose S, Ito Y, Hatch D M
      Physics and Chemistry of Minerals 17 (1991) 591-603
      Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
      I. A high temperature X-ray diffraction study of the order parameter
      and transition mechanism
      Sample: T = 500 K
      _database_code_amcsd 0007509

      CELL PARAMETERS:    7.0719   8.7464   6.5783   90.000  113.751   90.000
      SPACE GROUP: A2/a      
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    372.430
      Density (g/cm3):      3.496
      MAX. ABS. INTENSITY / VOLUME**2:      15.83789509    
      RIR:      1.475
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                17.88         23.47        4.9596    0   1   1         4
                20.31          1.30        4.3732    0   2   0         2
                27.46        100.00        3.2481   -2   1   1         4
                27.56          2.95        3.2365    2   0   0         2
                29.67         72.02        3.0106    0   0   2         2
                31.39          6.32        2.8498   -2   0   2         2
                34.16          1.34        2.6248   -1   2   2         4
                34.17         62.07        2.6240    0   3   1         4
                34.48         45.07        2.6015    2   2   0         4
                37.67          3.71        2.3876   -2   2   2         4
                37.90          4.29        2.3738    2   1   1         4
                39.25         17.28        2.2956    1   3   1         4
                39.64         10.63        2.2736   -3   1   1         4
                40.27          4.26        2.2396   -2   3   1         4
                41.29          2.51        2.1866    0   4   0         2
                42.72          9.28        2.1168   -1   1   3         4
                43.18          3.99        2.0951    1   2   2         4
                43.67         16.31        2.0727   -2   1   3         4
                43.70          9.36        2.0716    1   4   0         4
                45.67          2.20        1.9865   -3   2   2         4
                46.42          6.79        1.9562    0   1   3         4
                48.34          1.20        1.8830    2   3   1         4
                48.92          3.12        1.8619    2   0   2         2
                50.36          9.30        1.8118    2   4   0         4
                51.49          1.22        1.7748    3   1   1         4
                51.67          1.38        1.7692    0   4   2         4
                52.30         12.19        1.7491   -4   0   2         2
                52.77         12.23        1.7348   -2   4   2         4
                53.20          2.59        1.7217   -2   3   3         4
                53.41          3.62        1.7154   -4   1   1         4
                53.49         17.30        1.7131    2   2   2         4
                54.90          1.22        1.6723   -1   5   1         4
                55.59         22.63        1.6532    0   3   3         4
                56.90          4.14        1.6182    4   0   0         2
                59.04         12.80        1.5646   -2   5   1         4
                60.24          6.52        1.5362   -2   2   4         4
                61.61          4.71        1.5053    0   0   4         2
                61.85         16.33        1.5000   -4   3   1         4
                62.42          1.05        1.4878    1   3   3         4
                63.86          2.04        1.4577    0   6   0         2
                64.63          4.21        1.4422    2   1   3         4
                65.41          7.13        1.4268    2   5   1         4
                65.51         10.66        1.4249   -4   0   4         2
                65.89          2.00        1.4176    2   4   2         4
                66.05          6.63        1.4146   -4   3   3         4
                69.49          8.39        1.3527   -2   5   3         4
                71.95          2.60        1.3124   -2   4   4         4
                71.97          5.90        1.3120    0   6   2         4
                74.03          7.16        1.2806    4   3   1         4
                77.38          3.66        1.2332    4   0   2         2
                78.37          1.03        1.2201   -3   6   2         4
                81.16          1.08        1.1851   -3   3   5         4
                84.07          1.67        1.1513    2   2   4         4
                85.53          2.74        1.1354   -4   3   5         4
                86.81          1.27        1.1219    2   5   3         4
                87.01          1.27        1.1198   -4  -6   2         4
                87.52          2.56        1.1146    2   7   1         4
                87.68          3.89        1.1130    0   3   5         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.