Langite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120042 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: 7.1400 6.0400 11.2310 90.000 90.080 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: 56.33344376 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.40 100.00 7.1400 1 0 0 15.78 2.24 5.6155 0 0 2 16.67 6.27 5.3195 0 1 1 20.10 1.26 4.4169 -1 0 2 20.82 2.12 4.2671 -1 1 1 20.83 1.84 4.2644 1 1 1 24.94 33.63 3.5700 2 0 0 29.63 1.20 3.0146 -2 0 2 30.14 1.43 2.9652 -2 1 1 30.16 1.91 2.9634 2 1 1 30.78 2.26 2.9052 1 1 3 31.87 7.22 2.8077 0 0 4 33.70 10.71 2.6598 0 2 2 34.30 16.91 2.6142 -1 0 4 34.34 3.49 2.6117 1 0 4 36.03 5.40 2.4930 -1 2 2 36.04 29.29 2.4919 1 2 2 37.80 2.42 2.3800 3 0 0 40.86 10.85 2.2085 -2 0 4 40.92 4.18 2.2055 2 0 4 42.36 7.02 2.1336 -2 2 2 42.39 17.11 2.1322 2 2 2 50.22 4.71 1.8168 -3 0 4 50.29 2.50 1.8143 3 0 4 51.17 2.57 1.7850 4 0 0 51.51 5.66 1.7742 -3 2 2 51.55 9.89 1.7730 3 2 2 57.97 8.19 1.5910 0 2 6 59.51 3.97 1.5533 -1 2 6 59.54 4.11 1.5525 1 2 6 61.40 2.75 1.5100 0 4 0 61.52 1.59 1.5073 -4 0 4 61.61 1.96 1.5054 4 0 4 62.66 4.01 1.4826 -4 2 2 62.70 3.10 1.4817 4 2 2 62.91 4.47 1.4773 1 4 0 64.05 2.55 1.4539 -2 2 6 64.11 2.88 1.4526 2 2 6 67.33 1.69 1.3907 2 4 0 68.08 1.75 1.3771 1 0 8 70.86 1.40 1.3299 0 4 4 71.26 1.03 1.3234 -3 2 6 71.35 1.28 1.3220 3 2 6 72.26 2.14 1.3076 -1 4 4 74.40 1.04 1.2750 3 4 0 75.55 1.73 1.2585 -5 2 2 75.60 1.61 1.2578 5 2 2 76.41 2.36 1.2465 -2 4 4 79.28 1.12 1.2084 3 0 8 83.19 1.36 1.1613 -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.