Posnjakite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110172 Mellini M, Merlino S Zeitschrift fur Kristallographie 149 (1979) 249-257 Posnjakite: [Cu4(OH)6(H2O)O] octahedral sheets in its structure Locality: Fowey Consols, England _database_code_amcsd 0010806 CELL PARAMETERS: 10.5760 6.3354 7.8610 90.000 117.983 90.000 SPACE GROUP: Pa ATOM X Y Z OCCUPANCY ISO(B) Cu 0.56210 0.51890 0.97740 1.000 0.618 Cu 0.07300 0.98560 0.01850 1.000 0.805 Cu 0.81990 0.74940 0.00270 1.000 0.681 Cu 0.31930 0.75310 -0.00120 1.000 0.760 S 0.63330 0.71790 0.42330 1.000 1.229 O 0.36100 0.54400 0.84700 1.000 0.900 O 0.86200 0.99800 0.88500 1.000 0.700 O 0.28000 0.95300 0.14900 1.000 0.800 O 0.03400 0.72100 0.12100 1.000 1.100 OH 0.77400 0.49600 0.11900 1.000 1.300 O 0.60900 0.77600 0.87900 1.000 0.700 O 0.56100 0.75300 0.20900 1.000 0.900 O 0.04500 0.70000 0.70700 1.000 1.700 O 0.03000 0.25100 0.49400 1.000 3.900 O 0.25600 0.14300 0.51500 1.000 2.600 O 0.18400 0.50900 0.45800 1.000 4.400 H 0.34000 0.51000 0.84000 1.000 2.000 H 0.35000 0.02000 0.79000 1.000 2.000 H 0.32000 0.89000 0.31000 1.000 2.000 H 0.08000 0.71000 0.26000 1.000 2.000 H 0.58000 0.77000 0.81000 1.000 2.000 H 0.01000 0.60000 0.61000 1.000 2.000 H 0.01000 0.72000 0.62000 1.000 2.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 5 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 66.09779662 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.75 100.00 6.9419 0 0 1 16.91 5.27 5.2429 1 1 0 17.21 2.50 5.1530 -2 0 1 18.32 3.89 4.8419 -1 1 1 19.00 1.44 4.6698 2 0 0 25.67 24.73 3.4710 0 0 2 26.81 4.24 3.3253 -1 1 2 27.57 1.78 3.2350 2 0 1 33.20 20.23 2.6986 -2 2 1 34.20 4.23 2.6215 2 2 0 34.30 10.14 2.6146 -4 0 1 34.82 1.64 2.5765 -4 0 2 37.14 23.39 2.4209 -2 2 2 38.56 11.29 2.3349 4 0 0 38.92 2.18 2.3140 0 0 3 39.83 7.89 2.2633 2 2 1 39.97 3.98 2.2559 -4 0 3 44.91 13.97 2.0185 -2 2 3 46.49 6.01 1.9534 4 0 1 48.50 2.21 1.8769 -4 0 4 48.73 4.31 1.8685 2 2 2 52.75 1.57 1.7355 0 0 4 55.25 5.48 1.6627 -2 2 4 56.93 2.94 1.6175 4 0 2 58.25 3.24 1.5839 0 4 0 59.37 2.17 1.5566 -4 0 5 59.88 4.01 1.5447 2 2 3 59.90 3.35 1.5442 0 4 1 60.08 6.56 1.5399 -6 2 2 61.40 3.67 1.5100 -6 2 3 62.00 3.28 1.4969 -6 2 1 64.69 2.23 1.4409 0 4 2 65.84 1.94 1.4185 -6 2 4 66.98 1.97 1.3970 6 2 0 67.51 1.64 1.3874 -2 2 5 69.37 1.76 1.3547 -4 4 1 72.05 2.01 1.3107 4 4 0 72.86 1.83 1.2982 2 2 4 72.99 1.02 1.2963 -4 4 3 73.51 1.19 1.2882 -8 0 4 77.60 1.60 1.2303 4 4 1 85.88 1.11 1.1317 4 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.