Quartz
      Rosa A L, El-Barbary A A, Heggie M I, Briddon P R
      Physics and Chemistry of Minerals 32 (2005) 323-331
      Structural and thermodynamic properties of water related defects in alpha-quartz
      Note: Hypothetical structure derived using density-functional theory
      _database_code_amcsd 0008971

      CELL PARAMETERS:    4.9800   4.9800   5.4600   90.000   90.000  120.000
      SPACE GROUP: P3_221    
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    117.269
      Density (g/cm3):      2.552
      MAX. ABS. INTENSITY / VOLUME**2:      33.95899049    
      RIR:      4.333
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                20.59         19.66        4.3128    1   0   0         6
                26.33         69.63        3.3844    0   1   1         6
                26.33         30.37        3.3844    1   0   1         6
                36.07          7.42        2.4900    1   1   0         3
                39.05          1.01        2.3067    0   1   2         6
                39.05          6.25        2.3067    1   0   2         6
                39.79          3.17        2.2655    1   1   1         6
                41.89          5.34        2.1564    2   0   0         6
                45.21          2.19        2.0056    2   0   1         6
                49.55         12.96        1.8397    1   1   2         6
                54.20          3.01        1.6922    0   2   2         6
                54.74          1.67        1.6768    0   1   3         6
                59.15          4.22        1.5620    2   1   1         6
                59.15          5.31        1.5620    1   2   1         6
                63.29          1.69        1.4693    1   1   3         6
                66.85          4.26        1.3996    1   2   2         6
                66.85          1.53        1.3996    2   1   2         6
                67.32          1.40        1.3908    0   2   3         6
                67.32          5.59        1.3908    2   0   3         6
                67.36          4.21        1.3902    0   3   1         6
                72.65          1.84        1.3014    1   0   4         6
                74.61          1.98        1.2720    3   0   2         6
                78.82          2.35        1.2143    2   1   3         6
                80.19          2.49        1.1969    1   1   4         6
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.