Titanite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from single crystal data of R120030
      Taylor M, Brown G E
      American Mineralogist 61 (1976) 435-447
      High-temperature structural study of the P2_1/a - A2/a phase transition in
      synthetic titanite, CaTiSiO5
      T = 25 deg C
      _database_code_amcsd 0000520

      CELL PARAMETERS:   7.0700  8.7130  6.5620   90.000  113.930   90.000
      SPACE GROUP: P2_1/a    

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Ca     0.24390   0.41840   0.25130     1.000     1.260
            Ti     0.51240   0.25570   0.74980     1.000     0.600
            Si     0.74940   0.43270   0.24930     1.000     0.400
            O      0.74970   0.32120   0.74980     1.000     0.700
            O      0.90950   0.31750   0.43290     1.000     0.750
            O      0.08700   0.18510   0.06260     1.000     0.600
            O      0.38130   0.45860   0.64480     1.000     0.520
            O      0.61780   0.03810   0.85200     1.000     0.730

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  5 +/-  8 +/-  5
            MAX. ABS. INTENSITY / VOLUME**2:      16.33382131    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                17.95         22.76        4.9405    0   1   1
                20.39          1.30        4.3565    0   2   0
                27.48        100.00        3.2463   -2   1   1
                27.61          3.18        3.2311    2   0   0
                29.79         71.96        2.9990    0   0   2
                31.41          6.57        2.8484   -2   0   2
                34.26          1.38        2.6174   -1   2   2
                34.31         62.37        2.6140    0   3   1
                34.56         45.58        2.5952    2   2   0
                37.73          3.71        2.3841   -2   2   2
                38.03          4.28        2.3662    2   1   1
                39.40         17.83        2.2868    1   3   1
                39.67         10.98        2.2722   -3   1   1
                40.36          4.49        2.2345   -2   3   1
                41.45          2.32        2.1783    0   4   0
                42.85          9.89        2.1105   -1   1   3
                43.37          4.29        2.0866    1   2   2
                43.75         17.08        2.0692   -2   1   3
                43.86         10.10        2.0641    1   4   0
                45.71          2.12        1.9849   -3   2   2
                46.61          7.05        1.9487    0   1   3
                48.51          1.21        1.8765    2   3   1
                49.12          3.26        1.8548    2   0   2
                50.53          9.77        1.8062    2   4   0
                51.65          1.27        1.7698    3   1   1
                51.88          1.34        1.7624    0   4   2
                52.31         12.40        1.7491   -4   0   2
                52.92         13.02        1.7303   -2   4   2
                53.33          2.76        1.7177   -2   3   3
                53.46          3.57        1.7140   -4   1   1
                53.71         18.27        1.7065    2   2   2
                55.11          1.39        1.6664   -1   5   1
                55.82         24.24        1.6468    0   3   3
                57.00          4.22        1.6156    4   0   0
                59.24         13.39        1.5598   -2   5   1
                60.40          7.09        1.5325   -2   2   4
                61.88          5.11        1.4995    0   0   4
                61.96         17.33        1.4978   -4   3   1
                62.70          1.14        1.4818    1   3   3
                64.13          2.23        1.4522    0   6   0
                64.92          4.67        1.4364    2   1   3
                65.54         11.59        1.4242   -4   0   4
                65.67          7.65        1.4217    2   5   1
                66.12          7.04        1.4132   -4   3   3
                66.17          2.26        1.4122    2   4   2
                69.72          9.13        1.3488   -2   5   3
                72.18          2.95        1.3087   -2   4   4
                72.29          6.68        1.3070    0   6   2
                72.95          1.09        1.2969   -2   1   5
                74.27          7.84        1.2770    4   3   1
                77.68          4.18        1.2293    4   0   2
                78.62          1.06        1.2169   -3   6   2
                80.88          1.00        1.1885    2   0   4
                81.37          1.20        1.1826   -3   3   5
                84.50          1.91        1.1466    2   2   4
                85.69          3.11        1.1337   -4   3   5
                87.24          1.47        1.1174    2   5   3
                87.26          1.46        1.1173   -4  -6   2
                87.93          3.12        1.1105    2   7   1
                88.10          4.69        1.1087    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.