Bismuthinite
      Caracas R, Gonze X
      Physics and Chemistry of Minerals 32 (2005) 295-300
      First-principles study of the electronic properties of A2B3 minerals,
      with A=Bi,Sb and B=S,Se
      Note: Hypothetical sulphosalt structure derived from density functional theory
      _database_code_amcsd 0008968

      CELL PARAMETERS:   11.3050   3.9810  11.1470   90.000   90.000   90.000
      SPACE GROUP: Pnma      
      X-RAY WAVELENGTH:     1.541838
      Cell Volume:    501.673
      Density (g/cm3):      6.806
      MAX. ABS. INTENSITY / VOLUME**2:      89.84034098    
      RIR:      4.298
      RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
               2-THETA      INTENSITY    D-SPACING   H   K   L   Multiplicity
                11.15          2.83        7.9374    1   0   1         4
                15.68         27.05        5.6525    2   0   0         2
                15.90          8.77        5.5735    0   0   2         2
                17.59         27.01        5.0414    2   0   1         4
                17.74          8.34        4.9990    1   0   2         4
                22.40         54.93        3.9687    2   0   2         4
                23.73         29.13        3.7491    0   1   1         4
                24.94         95.12        3.5699    3   0   1         4
                25.02         52.49        3.5585    1   1   1         8
                25.23         84.45        3.5299    1   0   3         4
                27.40         23.29        3.2548    2   1   0         4
                28.57         43.84        3.1243    2   1   1         8
                28.59         10.46        3.1218    3   0   2         4
                28.67        100.00        3.1142    1   1   2         8
                28.75         13.37        3.1049    2   0   3         4
                31.66          1.14        2.8263    4   0   0         2
                31.84         80.12        2.8106    2   1   2         8
                32.98         34.57        2.7163    0   1   3         4
                33.11          6.33        2.7058    1   0   4         4
                33.88          1.28        2.6458    3   0   3         4
                33.94         25.38        2.6412    1   1   3         8
                35.62         40.59        2.5207    4   0   2         4
                35.93         12.16        2.4995    2   0   4         4
                36.58         14.83        2.4565    3   1   2         8
                39.09         24.91        2.3045    4   1   0         4
                39.95         37.76        2.2568    4   1   1         8
                40.08          5.13        2.2495    4   0   3         4
                40.25          2.68        2.2406    3   0   4         4
                40.30         12.40        2.2378    1   1   4         8
                40.96          2.20        2.2035    3   1   3         8
                41.28          3.55        2.1873    1   0   5         4
                42.44          8.00        2.1297    4   1   2         8
                42.71         15.24        2.1168    2   1   4         8
                43.18          9.29        2.0952    5   0   2         4
                43.64          9.37        2.0739    2   0   5         4
                45.57         33.47        1.9905    0   2   0         2
                45.72          6.29        1.9843    4   0   4         4
                46.36          1.93        1.9584    4   1   3         8
                46.51         56.48        1.9526    3   1   4         8
                46.70         28.11        1.9452    0   1   5         4
                46.93         11.12        1.9362    5   1   1         8
                47.05         10.51        1.9315    5   0   3         4
                47.38         16.71        1.9188    3   0   5         4
                47.43          2.75        1.9170    1   1   5         8
                48.30         12.96        1.8842    6   0   0         2
                48.49          2.71        1.8775    2   2   0         4
                49.03          6.55        1.8578    0   0   6         2
                49.03          1.70        1.8578    6   0   1         4
                49.14         11.65        1.8541    5   1   2         8
                49.21          3.18        1.8514    2   2   1         8
                49.27          1.07        1.8493    1   2   2         8
                49.74          6.24        1.8332    1   0   6         4
                51.18          1.35        1.7849    6   0   2         4
                51.35         10.83        1.7793    2   2   2         8
                51.80          4.15        1.7649    2   0   6         4
                52.26          4.79        1.7504    4   0   5         4
                52.65         22.31        1.7385    3   2   1         8
                52.67         14.58        1.7378    5   1   3         8
                52.80         20.48        1.7338    1   2   3         8
                52.98          3.39        1.7285    3   1   5         8
                53.83         10.61        1.7031    6   1   0         4
                54.51          3.23        1.6835    6   1   1         8
                54.61          1.85        1.6805    6   0   3         4
                54.69          2.62        1.6784    3   2   2         8
                54.78          3.78        1.6757    2   2   3         8
                55.16          3.65        1.6652    1   1   6         8
                57.36          1.29        1.6065    5   1   4         8
                57.48          2.48        1.6034    1   2   4         8
                59.14         15.85        1.5622    4   2   2         8
                59.35          4.77        1.5571    2   2   4         8
                59.55          3.18        1.5525    4   0   6         4
                59.73          3.77        1.5482    6   1   3         8
                60.20          3.07        1.5371    3   1   6         8
                60.39          7.28        1.5328    2   0   7         4
                62.28          2.40        1.4907    4   2   3         8
                62.40          1.26        1.4881    3   2   4         8
                62.63          7.27        1.4832    7   1   1         8
                62.73          8.20        1.4811    7   0   3         4
                63.16          1.73        1.4722    1   2   5         8
                64.42          2.01        1.4464    4   1   6         8
                64.47          5.13        1.4453    7   1   2         8
                64.58          4.81        1.4431    5   2   2         8
                64.78          1.71        1.4391    6   0   5         4
                64.94          4.86        1.4361    2   2   5         8
                64.97          2.00        1.4354    5   0   6         4
                65.22         12.02        1.4304    2   1   7         8
                66.54          3.51        1.4053    4   2   4         8
                66.72          1.30        1.4019    8   0   1         4
                66.97          4.81        1.3973    7   0   4         4
                67.18          1.80        1.3934    0   0   8         2
                67.58          6.11        1.3862    5   2   3         8
                67.76          1.38        1.3829    1   0   8         4
                67.84          9.74        1.3814    3   2   5         8
                68.58          7.78        1.3684    6   2   0         4
                69.17          4.00        1.3582    0   2   6         4
                69.17          1.04        1.3582    6   2   1         8
                69.45         10.94        1.3534    6   1   5         8
                69.63          1.43        1.3503    5   1   6         8
                69.74          3.88        1.3485    1   2   6         8
                71.29          2.47        1.3229    6   0   6         4
                71.32          1.99        1.3223    8   1   1         8
                71.43          2.71        1.3206    2   2   6         8
                71.61          1.01        1.3177    0   3   1         4
                71.82          3.17        1.3144    4   2   5         8
                72.09         14.00        1.3101    4   1   7         8
                72.17          2.17        1.3088    1   3   1         8
                72.33          5.72        1.3063    1   1   8         8
                73.05          6.37        1.2953    8   1   2         8
                73.27          1.07        1.2919    2   3   0         4
                73.79          1.31        1.2841    6   2   3         8
                73.85          2.33        1.2833    2   3   1         8
                73.89          4.97        1.2826    1   3   2         8
                75.55          4.83        1.2585    2   3   2         8
                75.77          1.53        1.2554    6   1   6         8
                76.18          2.19        1.2497    0   3   3         4
                76.28          3.38        1.2482    9   0   1         4
                76.70          2.66        1.2425    7   1   5         8
                76.73          1.74        1.2421    1   3   3         8
                77.53          1.43        1.2312    1   0   9         4
                78.06          2.50        1.2242    4   2   6         8
                78.29          1.16        1.2212    3   3   2         8
                78.81          5.81        1.2144    2   2   7         8
                79.82          3.18        1.2016    8   1   4         8
                79.85          2.30        1.2012    4   3   0         4
                80.41          3.63        1.1943    4   3   1         8
                80.64          1.21        1.1914    1   3   4         8
                80.67          1.29        1.1910    9   1   1         8
                80.90          6.87        1.1883    7   2   3         8
                81.07          2.43        1.1862    5   0   8         4
                81.36          4.09        1.1826    0   1   9         4
                81.87          2.10        1.1766    3   0   9         4
                82.26          1.68        1.1721    2   3   4         8
                82.76          1.49        1.1662    6   2   5         8
                82.83          3.37        1.1655    7   1   6         8
                82.93          1.72        1.1643    5   2   6         8
                84.54          1.16        1.1462    8   2   1         8
                84.63          1.43        1.1452    9   0   4         4
                84.77          4.41        1.1437    7   2   4         8
                84.94          7.38        1.1418    3   3   4         8
                84.96          1.66        1.1415    0   2   8         4
                85.08          3.71        1.1403    0   3   5         4
                85.24          1.48        1.1385    5   3   1         8
                85.40          2.07        1.1368    5   1   8         8
                85.50          1.27        1.1357    1   2   8         8
                85.62          1.03        1.1344    4   0   9         4
                86.89          1.70        1.1211    5   3   2         8
                88.18          1.46        1.1079   10   0   2         4
                88.81          2.45        1.1018    6   2   6         8
                88.93          3.64        1.1005    9   1   4         8
                89.63          2.43        1.0937    5   3   3         8
================================================================================
       XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
  For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.