Titanite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern for R040033
      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

      CELL PARAMETERS:   7.068000   8.714000   6.562000   90.00000   113.8200   90.00000
      SPACE GROUP: P2_1/a
      X-RAY WAVELENGTH:     1.541838
               2-THETA      INTENSITY    D-SPACING   H   K   L
                18.02         22.83        4.9347    0   1   1
                20.46          1.31        4.3496    0   2   0
                27.53        100.00        3.2442   -2   1   1
                27.65          3.19        3.2301    2   0   0
                29.86         72.22        2.9960    0   0   2
                31.47          6.56        2.8461   -2   0   2
                34.34          1.39        2.6142   -1   2   2
                34.39         62.50        2.6102    0   3   1
                34.62         45.70        2.5933    2   2   0
                37.80          3.71        2.3816   -2   2   2
                38.08          4.30        2.3649    2   1   1
                39.48         17.89        2.2840    1   3   1
                39.71         10.98        2.2712   -3   1   1
                40.44          4.49        2.2320   -2   3   1
                41.55          2.32        2.1748    0   4   0
                42.92          9.91        2.1082   -1   1   3
                43.43          4.31        2.0846    1   2   2
                43.82         17.08        2.0671   -2   1   3
                43.95         10.12        2.0611    1   4   0
                45.77          2.12        1.9833   -3   2   2
                46.68          7.08        1.9467    0   1   3
                48.58          1.22        1.8748    2   3   1
                49.17          3.28        1.8536    2   0   2
                50.61          9.79        1.8040    2   4   0
                51.69          1.28        1.7690    3   1   1
                51.97          1.35        1.7600    0   4   2
                52.35         12.39        1.7482   -4   0   2
                53.01         13.03        1.7280   -2   4   2
                53.42          2.76        1.7156   -2   3   3
                53.49          3.58        1.7134   -4   1   1
                53.77         18.37        1.7052    2   2   2
                55.22          1.39        1.6639   -1   5   1
                55.91         24.33        1.6449    0   3   3
                57.03          4.24        1.6151    4   0   0
                59.34         13.41        1.5577   -2   5   1
                60.48          7.10        1.5308   -2   2   4
                61.95          5.13        1.4980    0   0   4
                62.01         17.35        1.4968   -4   3   1
                62.78          1.15        1.4802    1   3   3
                64.25          2.23        1.4499    0   6   0
                64.98          4.70        1.4353    2   1   3
                65.61         11.56        1.4230   -4   0   4
                65.76          7.68        1.4200    2   5   1
                66.25          2.27        1.4107    2   4   2
                66.18          7.03        1.4120   -4   3   3
                69.82          9.14        1.3470   -2   5   3
                72.28          2.95        1.3071   -2   4   4
                72.41          6.70        1.3051    0   6   2
                73.03          1.09        1.2955   -2   1   5
                74.31          7.88        1.2763    4   3   1
                77.71          4.20        1.2287    4   0   2
                78.73          1.06        1.2153   -3   6   2
                80.94          1.01        1.1876    2   0   4
                81.46          1.20        1.1813   -3   3   5
                84.56          1.92        1.1456    2   2   4
                85.77          3.10        1.1326   -4   3   5
                87.33          1.48        1.1163    2   5   3
                87.36          1.46        1.1160   -4  -6   2
                88.05          3.13        1.1090    2   7   1
                88.19          4.71        1.1076    0   3   5
                88.19          4.71        1.1076    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.