Rhodochrosite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from single crystal data of R100162
      Graf D L
      American Mineralogist 46 (1961) 1283-1316
      Crystallographic tables for the rhombohedral carbonates
      _database_code_amcsd 0000100

      CELL PARAMETERS:   4.7770  4.7770 15.6700   90.000   90.000  120.000
      SPACE GROUP: R-3c      

           ATOM        X         Y         Z     OCCUPANCY  ISO(B)
            Mn     0.00000   0.00000   0.00000     1.000     0.700
            C      0.00000   0.00000   0.25000     1.000     0.300
            O      0.26920   0.00000   0.25000     1.000     1.000

            X-RAY WAVELENGTH:     1.541838
            BOUNDS ON TWO THETA:    5.0  90.0
            LIMITS IMPOSED ON THE INDICES ARE:  +/-  3 +/-  3 +/- 14
            MAX. ABS. INTENSITY / VOLUME**2:      42.33648593    
            The INTENSITY cut off value is   1.00

               2-THETA      INTENSITY    D-SPACING   H   K   L
                24.33         29.56        3.6583    0   1   2
                31.45        100.00        2.8445    1   0   4
                37.66         20.24        2.3885    1   1   0
                41.58         16.45        2.1722    1   1   3
                45.35         18.76        2.0000    2   0   2
                49.85          9.89        1.8292    0   2   4
                51.63         19.16        1.7703    0   1   8
                51.87         26.67        1.7625    1   1   6
                59.40          2.13        1.5559    2   1   1
                60.36         12.23        1.5334    1   2   2
                63.48          2.14        1.4654    1   0  10
                64.13          9.17        1.4522    2   1   4
                65.64          3.82        1.4223    2   0   8
                66.45          2.22        1.4070    1   1   9
                66.87          1.25        1.3992    1   2   5
                67.98          9.20        1.3790    3   0   0
                72.37          3.41        1.3058    0   0  12
                76.22          2.79        1.2491    0   2  10
                78.23          4.65        1.2220    1   2   8
                84.57          2.98        1.1458    1   1  12
                88.29          3.14        1.1068    2   1  10
                88.87          2.05        1.1011    1   3   4
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       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.