Vaterite
      Demichelis R, Raiteri P, Gale J D, Dovesi R
      CrystEngComm 14 (2012) 44-47
      A new structural model for disorder in vaterite from first-principles calculations
      Locality: theoretical
      _database_code_amcsd 0019871

      CELL PARAMETERS:    8.4905   6.3905   4.5026   90.000   90.000   90.000
      SPACE GROUP: Ama2      
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    244.305
      Density (g/cm3):      2.721
      MAX. ABS. INTENSITY / VOLUME**2:      9.959104295    
      RIR:      1.192
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                20.93         12.43        4.2453    2   0   0         2
                24.18         50.11        3.6807    0   1   1         2
                26.39         45.43        3.3771    1   1   1         4
                27.92         15.11        3.1953    0   2   0         2
                29.88         81.77        2.9905    1   2   0         4
                32.19        100.00        2.7810    2   1   1         4
                35.15         32.96        2.5529    2   2   0         4
                40.05         37.87        2.2513    0   0   2         1
                40.19         23.32        2.2436    3   1   1         4
                42.59          8.12        2.1226    4   0   0         2
                45.61         17.55        1.9889    2   0   2         2
                47.20         46.96        1.9255    0   3   1         2
                48.48          2.87        1.8779    1   3   1         4
                49.53          6.11        1.8404    0   2   2         2
                49.58         49.83        1.8388    4   1   1         4
                50.76          7.37        1.7986    1   2   2         4
                51.70         19.84        1.7681    4   2   0         4
                52.16         19.87        1.7536    2   3   1         4
                54.33         19.19        1.6885    2   2   2         4
                57.93          1.42        1.5920    3   3   1         4
                59.89          2.80        1.5444    4   0   2         2
                59.96          1.63        1.5429    3   2   2         4
                60.00          2.16        1.5419    5   1   1         4
                62.07         11.10        1.4952    2   4   0         4
                63.69          1.71        1.4611    0   1   3         2
                64.74          1.46        1.4399    1   1   3         4
                65.44          4.08        1.4262    4   3   1         4
                67.30          1.03        1.3913    3   4   0         4
                67.34         10.73        1.3905    4   2   2         4
                67.84         12.61        1.3816    2   1   3         4
                71.42          7.34        1.3208    6   1   1         4
                72.56          1.94        1.3029    0   4   2         2
                72.85          2.57        1.2983    3   1   3         4
                73.14          3.21        1.2939    6   2   0         4
                74.31          1.77        1.2765    4   4   0         4
                76.48          4.76        1.2456    2   4   2         4
                77.66          1.09        1.2295    0   5   1         2
                77.86          4.45        1.2269    0   3   3         2
                78.62          1.16        1.2168    1   5   1         4
                79.66          3.46        1.2035    4   1   3         4
                80.10          1.44        1.1981    6   0   2         2
                81.29          1.27        1.1835    3   4   2         4
                81.50          4.75        1.1810    2   5   1         4
                81.70          2.78        1.1787    2   3   3         4
                85.08          1.47        1.1403    6   3   1         4
                85.66          1.75        1.1340    7   2   0         4
                86.82          3.89        1.1218    6   2   2         4
                87.94          3.92        1.1104    4   4   2         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.