Titanite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern for R050472
      Kunz M, Arlt T, Stolz J
      American Mineralogist 85 (2000) 1465-1473
      In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
      and high temperature
      Sample #002 at P = 0.87 GPa, T = 609 K

      CELL PARAMETERS:   7.073642   8.710948   6.558255   90.00000   113.9507   90.00000
      SPACE GROUP: P2_1/a
      X-RAY WAVELENGTH:     1.541838
               2-THETA      INTENSITY    D-SPACING   H   K   L
                17.97         20.20        4.9377    0   1   1
                18.61          1.06        4.7678   -1   1   1
                20.39          3.13        4.3555    0   2   0
                25.45          2.31        3.4998   -2   0   1
                26.11          1.12        3.4120    1   1   1
                27.46        100.00        3.2475   -2   1   1
                29.47          1.43        3.0304    2   1   0
                29.81         66.42        2.9968    0   0   2
                31.40          2.49        2.8485   -2   0   2
                34.31         62.82        2.6131    0   3   1
                34.55         51.16        2.5956    2   2   0
                34.66          2.61        2.5870   -1   3   1
                36.54          1.05        2.4584    2   0   1
                37.72          5.47        2.3839   -2   2   2
                38.02          8.54        2.3660    2   1   1
                39.40          7.35        2.2862    1   3   1
                39.63          8.06        2.2732   -3   1   1
                40.35          3.07        2.2347   -2   3   1
                41.45          4.03        2.1777    0   4   0
                42.86          5.27        2.1092   -1   1   3
                43.37          4.19        2.0856    1   2   2
                43.74         22.62        2.0686   -2   1   3
                43.85          6.29        2.0638    1   4   0
                46.62          6.32        1.9473    0   1   3
                47.03          1.01        1.9314    3   2   0
                48.50          1.07        1.8762    2   3   1
                49.11          1.49        1.8541    2   0   2
                50.51          8.12        1.8061    2   4   0
                51.87          2.44        1.7617    0   4   2
                52.25          3.93        1.7499   -4   0   2
                52.90          9.39        1.7301   -2   4   2
                53.32          1.81        1.7172   -2   3   3
                53.70         15.30        1.7060    2   2   2
                54.85          1.45        1.6729    0   5   1
                55.83         21.51        1.6459    0   3   3
                56.95          2.29        1.6161    4   0   0
                58.00          1.72        1.5893   -3   3   3
                59.21          9.53        1.5596   -2   5   1
                60.40          1.46        1.5317    3   4   0
                60.40          5.37        1.5318   -2   2   4
                61.89          4.66        1.4984    0   0   4
                61.90         11.84        1.4982   -4   3   1
                64.11          3.24        1.4518    0   6   0
                64.91          5.44        1.4357    2   1   3
                65.65          5.24        1.4214    2   5   1
                65.50          6.25        1.4242   -4   0   4
                66.15          2.07        1.4118    2   4   2
                66.06          4.83        1.4134   -4   3   3
                69.69          5.96        1.3484   -2   5   3
                72.17          2.60        1.3082   -2   4   4
                72.27          7.21        1.3066    0   6   2
                72.95          1.20        1.2961   -2   1   5
                74.21          4.90        1.2771    4   3   1
                77.63          2.05        1.2292    4   0   2
                84.49          1.93        1.1460    2   2   4
                85.64          1.69        1.1335   -4   3   5
                87.21          1.01        1.1170    2   5   3
                87.18          1.61        1.1173   -4  -6   2
                87.88          1.95        1.1103    2   7   1
                88.10          3.78        1.1080    0   3   5
                88.10          3.78        1.1080    0   3   5
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.