Langite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070316 Gentsch M, Weber K Acta Crystallographica C40 (1984) 1309-1311 Structure of langite, Cu4[(OH)6|SO4]*2H2O Locality: Allihies mine, County Cork, Ireland _database_code_amcsd 0009993 CELL PARAMETERS: 7.1360 6.0400 11.2300 90.000 90.110 90.000 SPACE GROUP: Pc ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 -0.00270 0.50000 1.000 0.800 Cu 0.00700 0.50810 0.49790 1.000 0.800 Cu -0.00270 0.24480 0.24680 1.000 0.800 Cu -0.00910 0.74560 0.24830 1.000 0.800 S 0.42260 0.18220 0.08290 1.000 1.100 O 0.48030 0.04760 0.18610 1.000 2.100 O 0.21730 0.23040 0.09160 1.000 1.100 O 0.52400 0.39380 0.07920 1.000 2.000 O 0.45980 0.93970 0.47200 1.000 2.200 O 0.13910 0.74400 0.05600 1.000 0.900 O 0.88280 0.51000 0.65980 1.000 0.900 O 0.85880 0.24630 0.94310 1.000 0.800 O 0.11200 0.00150 0.33980 1.000 0.900 O 0.87540 0.00600 0.66320 1.000 0.900 O 0.11120 0.50400 0.83720 1.000 0.900 O 0.73860 0.26200 0.40230 1.000 1.700 O 0.48270 0.57950 0.30350 1.000 2.400 H 0.27900 0.74400 0.06000 1.000 1.000 H 0.26300 0.35800 0.13300 1.000 1.000 H 0.71900 0.24600 0.94300 1.000 1.000 H 0.22800 0.98100 0.38300 1.000 1.000 H 0.74300 0.01200 0.17100 1.000 1.000 H 0.23500 0.52400 0.32600 1.000 1.000 H 0.65200 0.36800 0.36900 1.000 1.000 H 0.64500 0.15400 0.42600 1.000 1.000 H 0.48200 0.73400 0.26400 1.000 1.000 H 0.49600 0.51800 0.22900 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 5 +/- 10 MAX. ABS. INTENSITY / VOLUME**2: 56.33859781 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.40 100.00 7.1360 1 0 0 15.78 2.24 5.6150 0 0 2 16.67 6.28 5.3194 0 1 1 20.10 1.26 4.4168 -1 0 2 20.82 2.12 4.2667 -1 1 1 20.84 1.84 4.2630 1 1 1 24.96 33.62 3.5680 2 0 0 29.64 1.20 3.0141 -2 0 2 30.15 1.43 2.9644 -2 1 1 30.17 1.91 2.9619 2 1 1 30.79 2.26 2.9043 1 1 3 31.88 7.23 2.8075 0 0 4 33.70 10.72 2.6597 0 2 2 34.30 16.93 2.6143 -1 0 4 34.35 3.49 2.6109 1 0 4 36.03 5.41 2.4930 -1 2 2 36.05 29.31 2.4915 1 2 2 37.82 2.42 2.3787 3 0 0 40.86 10.86 2.2084 -2 0 4 40.94 4.18 2.2043 2 0 4 42.37 7.02 2.1334 -2 2 2 42.41 17.11 2.1315 2 2 2 50.22 4.71 1.8166 -3 0 4 50.32 2.50 1.8131 3 0 4 51.21 2.56 1.7840 4 0 0 51.52 5.66 1.7738 -3 2 2 51.57 9.88 1.7722 3 2 2 57.97 8.20 1.5909 0 2 6 59.51 3.97 1.5533 -1 2 6 59.56 4.11 1.5522 1 2 6 61.40 2.76 1.5100 0 4 0 61.53 1.59 1.5070 -4 0 4 61.65 1.95 1.5044 4 0 4 62.68 4.01 1.4822 -4 2 2 62.74 3.10 1.4810 4 2 2 62.91 4.47 1.4773 1 4 0 64.04 2.56 1.4539 -2 2 6 64.13 2.88 1.4521 2 2 6 67.34 1.69 1.3906 2 4 0 68.10 1.75 1.3769 1 0 8 70.86 1.41 1.3299 0 4 4 71.26 1.03 1.3234 -3 2 6 71.38 1.28 1.3214 3 2 6 72.26 2.14 1.3076 -1 4 4 74.42 1.04 1.2748 3 4 0 75.58 1.73 1.2581 -5 2 2 75.65 1.61 1.2571 5 2 2 76.41 2.37 1.2465 -2 4 4 79.32 1.12 1.2079 3 0 8 83.19 1.36 1.1612 -3 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.