Perovskite
Diffraction data computed using the structute from the paper listed below,
along with the cell parameters refined from single crystal data of R070184
      Yamanaka T, Hirai M, Komatsu Y
      American Mineralogist 87 (2002) 1183-1189
      Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
      Sample: CaTiO3, x = 0.0

      CELL PARAMETERS:   5.4230  5.4310  7.6560   90.000   90.000   90.000
      SPACE GROUP: Pbnm      

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Ca     0.99160   0.01230   0.25000     1.000     0.620
            Ti     0.50000   0.00000   0.00000     1.000     0.450
            O      0.05860   0.46870   0.25000     1.000     1.200
            O      0.71300   0.28800   0.03710     1.000     1.300

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    0.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  4 +/-  4 +/-  7
            MAX. ABS. INTENSITY / VOLUME**2:      34.30414201    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                23.18          9.51        3.8375    1   1   0
                23.24          4.45        3.8280    0   0   2
                32.99         26.84        2.7155    0   2   0
                33.04         24.68        2.7115    2   0   0
                33.05        100.00        2.7101    1   1   2
                37.06          1.65        2.4260    2   1   0
                38.91          1.01        2.3145    1   2   1
                38.94          2.80        2.3126    2   1   1
                39.01          3.07        2.3091    1   0   3
                40.74          5.42        2.2148    0   2   2
                40.78          4.63        2.2127    2   0   2
                44.17          1.61        2.0504    1   2   2
                47.38         45.57        1.9187    2   2   0
                47.50         22.42        1.9140    0   0   4
                53.35          1.00        1.7172    1   3   0
                53.41          1.14        1.7153    2   2   2
                53.50          1.31        1.7128    1   1   4
                54.79          1.18        1.6756    1   3   1
                58.95         18.85        1.5668    1   3   2
                59.01         21.17        1.5652    3   1   2
                59.05         10.76        1.5644    0   2   4
                59.08         10.19        1.5637    2   0   4
                69.19          4.86        1.3578    0   4   0
                69.31          4.32        1.3557    4   0   0
                69.35         18.72        1.3551    2   2   4
                78.84          3.42        1.2141    2   4   0
                78.90          5.76        1.2132    3   3   2
                78.92          3.04        1.2130    4   2   0
                79.09          6.27        1.2108    1   1   6
                88.24          3.93        1.1074    0   4   4
                88.35          3.52        1.1063    4   0   4
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.