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 = 600 K
      _database_code_amcsd 0007510

      CELL PARAMETERS:    7.0730   8.7508   6.5824   90.000  113.729   90.000
      SPACE GROUP: A2/a      
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    372.971
      Density (g/cm3):      3.491
      MAX. ABS. INTENSITY / VOLUME**2:      15.82621687    
      RIR:      1.476
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                17.87         23.30        4.9630    0   1   1         4
                20.30          1.27        4.3754    0   2   0         2
                25.99          1.02        3.4284    1   1   1         4
                27.45        100.00        3.2487   -2   1   1         4
                27.55          3.01        3.2375    2   0   0         2
                29.65         72.43        3.0130    0   0   2         2
                31.38          6.28        2.8507   -2   0   2         2
                34.14          1.40        2.6262   -1   2   2         4
                34.15         62.20        2.6255    0   3   1         4
                34.46         44.78        2.6025    2   2   0         4
                37.66          3.82        2.3885   -2   2   2         4
                37.88          4.32        2.3752    2   1   1         4
                39.22         16.95        2.2969    1   3   1         4
                39.63         10.41        2.2740   -3   1   1         4
                40.25          4.27        2.2404   -2   3   1         4
                41.27          2.47        2.1877    0   4   0         2
                42.69          9.10        2.1182   -1   1   3         4
                43.15          4.02        2.0966    1   2   2         4
                43.65         16.47        2.0736   -2   1   3         4
                43.67          9.29        2.0726    1   4   0         4
                45.66          2.25        1.9870   -3   2   2         4
                46.38          6.87        1.9577    0   1   3         4
                48.31          1.14        1.8840    2   3   1         4
                48.88          2.98        1.8632    2   0   2         2
                50.34          9.18        1.8127    2   4   0         4
                51.46          1.20        1.7757    3   1   1         4
                51.63          1.47        1.7703    0   4   2         4
                52.29         12.15        1.7494   -4   0   2         2
                52.74         12.23        1.7355   -2   4   2         4
                53.17          2.54        1.7225   -2   3   3         4
                53.40          3.61        1.7157   -4   1   1         4
                53.45         17.41        1.7142    2   2   2         4
                54.87          1.16        1.6731   -1   5   1         4
                55.55         22.51        1.6543    0   3   3         4
                56.88          4.09        1.6188    4   0   0         2
                59.01         12.66        1.5652   -2   5   1         4
                60.20          6.49        1.5371   -2   2   4         4
                61.56          4.65        1.5065    0   0   4         2
                61.83         16.22        1.5004   -4   3   1         4
                62.37          1.08        1.4889    1   3   3         4
                63.82          2.04        1.4585    0   6   0         2
                64.57          4.17        1.4433    2   1   3         4
                65.37          7.20        1.4276    2   5   1         4
                65.49         10.58        1.4253   -4   0   4         2
                65.84          1.98        1.4185    2   4   2         4
                66.03          6.67        1.4149   -4   3   3         4
                69.45          8.34        1.3534   -2   5   3         4
                71.90          2.56        1.3131   -2   4   4         4
                71.92          5.93        1.3128    0   6   2         4
                73.99          7.18        1.2812    4   3   1         4
                77.33          3.65        1.2339    4   0   2         2
                78.33          1.01        1.2206   -3   6   2         4
                81.11          1.05        1.1857   -3   3   5         4
                83.99          1.67        1.1522    2   2   4         4
                85.49          2.73        1.1359   -4   3   5         4
                86.74          1.28        1.1226    2   5   3         4
                86.97          1.27        1.1202   -4  -6   2         4
                87.46          2.53        1.1152    2   7   1         4
                87.60          3.91        1.1139    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.