Titanite
      Diffraction data computed using the structure from the paper listed below, 
      along with the cell parameters refined from single crystal data of R100025 
      Speer J A, Gibbs G V
      American Mineralogist 61 (1976) 238-247
      The crystal structure of synthetic titanite, CaTiOSiO4, and the domain textures
      of natural titanites

      CELL PARAMETERS:   7.0560  8.7080  6.5530   90.000  113.800   90.000
      SPACE GROUP: P2_1/a    

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Ca     0.24240   0.91840   0.75120     1.000     1.013
            Ti     0.51340   0.75420   0.24950     1.000     0.420
            Si     0.74860   0.93300   0.74900     1.000     0.253
            O      0.74990   0.82020   0.25020     1.000     0.688
            O      0.91080   0.81620   0.93470     1.000     0.746
            O      0.38270   0.96080   0.14590     1.000     0.680
            O      0.91220   0.31650   0.43680     1.000     0.689
            O      0.38130   0.46010   0.64680     1.000     0.580

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  5 +/-  7 +/-  5
            MAX. ABS. INTENSITY / VOLUME**2:      16.37393784    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                17.96         23.22        4.9384    0   1   1
                20.40          1.32        4.3540    0   2   0
                27.53        100.00        3.2398   -2   1   1
                27.63          3.18        3.2280    2   0   0
                29.51          1.05        3.0267    2   1   0
                29.80         72.68        2.9979    0   0   2
                31.48          6.59        2.8417   -2   0   2
                34.30          1.27        2.6143   -1   2   2
                34.32         64.23        2.6126    0   3   1
                34.59         46.03        2.5931    2   2   0
                37.80          3.86        2.3797   -2   2   2
                38.04          4.47        2.3657    2   1   1
                39.42         18.02        2.2861    1   3   1
                39.74         10.98        2.2681   -3   1   1
                40.42          4.62        2.2318   -2   3   1
                41.48          2.46        2.1770    0   4   0
                42.90          9.96        2.1083   -1   1   3
                43.37          4.41        2.0864    1   2   2
                43.83         17.18        2.0654   -2   1   3
                43.89         10.13        2.0629    1   4   0
                45.81          2.06        1.9809   -3   2   2
                46.63          7.09        1.9479    0   1   3
                48.53          1.27        1.8759    2   3   1
                49.12          3.35        1.8549    2   0   2
                50.57          9.92        1.8049    2   4   0
                51.67          1.30        1.7692    3   1   1
                51.91          1.46        1.7615    0   4   2
                52.43         12.62        1.7452   -4   0   2
                52.99         13.25        1.7282   -2   4   2
                53.42          2.84        1.7152   -2   3   3
                53.55          3.55        1.7113   -4   1   1
                53.71         18.70        1.7065    2   2   2
                55.16          1.42        1.6652   -1   5   1
                55.85         25.11        1.6461    0   3   3
                57.06          4.40        1.6140    4   0   0
                59.30         13.82        1.5584   -2   5   1
                60.50          7.35        1.5303   -2   2   4
                61.90          5.41        1.4989    0   0   4
                62.05         17.75        1.4957   -4   3   1
                62.71          1.14        1.4815    1   3   3
                64.17          2.41        1.4513    0   6   0
                64.91          4.92        1.4365    2   1   3
                65.71          8.03        1.4211    2   5   1
                65.72         11.74        1.4208   -4   0   4
                66.19          2.36        1.4119    2   4   2
                66.27          7.35        1.4104   -4   3   3
                69.81          9.49        1.3473   -2   5   3
                72.28          3.05        1.3072   -2   4   4
                72.34          7.15        1.3063    0   6   2
                73.05          1.19        1.2952   -2   1   5
                74.31          8.24        1.2764    4   3   1
                77.69          4.36        1.2291    4   0   2
                78.73          1.11        1.2155   -3   6   2
                80.87          1.03        1.1886    2   0   4
                81.52          1.22        1.1807   -3   3   5
                84.50          2.09        1.1466    2   2   4
                85.89          3.34        1.1316   -4   3   5
                87.26          1.63        1.1173    2   5   3
                87.40          1.57        1.1159   -4  -6   2
                87.98          3.27        1.1100    2   7   1
                88.15          5.06        1.1083    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.