Veszelyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150144 Danisi R M, Armbruster T, Lazic B, Vulic P, Kaindl R, Dimitrijevic R, Kahlenberg V American Mineralogist 98 (2013) 1261-1269 In situ dehydration behavior of veszelyite (Cu,Zn)2Zn(PO4)(OH)3*2H2O: A single-crystal X-ray study Note: T = 296 K Locality: Zdravo Vrelo, near Kresevo (Bosnia and Herzegovina) _database_code_amcsd 0019907 CELL PARAMETERS: 7.5105 10.2371 9.8322 90.000 103.211 90.000 SPACE GROUP: P2_1/c ATOM X Y Z OCCUPANCY ISO(B) Cu 0.49119 0.07320 0.12977 1.000 0.915 Cu 0.46075 0.25309 0.35875 1.000 0.882 Zn 0.06969 0.07607 0.21045 1.000 0.905 P 0.06592 0.29887 0.41457 1.000 0.735 O 0.97533 0.15924 0.03207 1.000 1.200 O 0.98311 0.16643 0.35793 1.000 1.090 O 0.27509 0.28533 0.46986 1.000 1.011 O 0.02460 0.40001 0.29562 1.000 1.271 Oh 0.33809 0.08578 0.26875 1.000 0.940 H 0.35900 0.02300 0.34000 1.000 6.317 Oh 0.62201 0.21779 0.23336 1.000 1.011 H 0.74000 0.19000 0.28000 1.000 6.317 Oh 0.59993 0.40805 0.46354 1.000 0.884 H 0.72480 0.38600 0.48800 1.000 6.317 O 0.65580 0.38343 0.03669 1.000 1.990 H 0.76000 0.37000 0.00100 1.000 6.317 H 0.65600 0.33400 0.11700 1.000 6.317 O 0.31990 0.40648 0.19194 1.000 1.879 H 0.32300 0.37400 0.10300 1.000 6.317 H 0.20200 0.40200 0.20900 1.000 6.317 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 9 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 15.75045745 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.10 24.06 7.3117 1 0 0 12.66 100.00 6.9917 0 1 1 14.89 29.06 5.9499 1 1 0 16.01 1.03 5.5359 -1 1 1 17.32 5.28 5.1185 0 2 0 18.54 18.39 4.7860 0 0 2 18.97 11.56 4.6782 1 1 1 19.67 45.46 4.5137 0 2 1 19.71 5.30 4.5037 -1 0 2 20.48 23.09 4.3356 0 1 2 21.19 4.28 4.1932 1 2 0 21.56 2.33 4.1224 -1 1 2 22.00 1.47 4.0404 -1 2 1 24.26 1.89 3.6682 1 2 1 24.35 88.32 3.6559 2 0 0 25.48 9.72 3.4959 0 2 2 25.54 39.48 3.4876 -2 1 1 25.88 2.15 3.4429 2 1 0 26.36 2.44 3.3812 -1 2 2 27.75 1.43 3.2142 0 3 1 28.49 7.14 3.1327 -2 1 2 29.32 10.21 3.0461 0 1 3 29.40 6.52 3.0381 2 1 1 29.74 6.79 3.0036 -2 2 1 30.12 34.26 2.9671 1 2 2 31.25 6.93 2.8626 1 3 1 32.22 70.00 2.7785 0 3 2 32.34 1.12 2.7679 -2 2 2 32.97 3.32 2.7165 -1 2 3 33.08 3.09 2.7077 0 2 3 33.15 16.15 2.7021 2 2 1 33.95 32.07 2.6407 -2 1 3 34.09 5.72 2.6298 2 0 2 35.24 4.44 2.5471 2 1 2 36.00 5.41 2.4946 2 3 0 36.07 52.15 2.4899 1 3 2 36.34 14.15 2.4724 0 4 1 36.75 3.69 2.4455 -1 0 4 37.22 7.50 2.4156 1 4 0 37.30 7.99 2.4110 -2 2 3 37.59 1.24 2.3930 0 0 4 37.59 2.00 2.3925 1 2 3 37.95 5.90 2.3710 3 1 0 37.99 24.32 2.3687 -2 3 2 38.44 3.34 2.3417 -3 1 2 38.63 1.87 2.3306 0 3 3 40.04 22.58 2.2519 -2 0 4 40.11 2.07 2.2483 -3 2 1 41.04 1.13 2.1993 -2 1 4 41.21 10.23 2.1906 3 1 1 41.48 2.94 2.1771 -3 2 2 41.66 2.42 2.1678 0 2 4 42.34 12.56 2.1346 1 0 4 42.93 4.46 2.1066 -2 4 1 43.21 6.22 2.0938 1 4 2 43.30 2.58 2.0897 1 1 4 43.44 14.97 2.0830 2 3 2 43.93 2.37 2.0612 -2 2 4 45.35 1.58 1.9999 -1 4 3 45.49 5.84 1.9941 2 4 1 46.04 2.39 1.9716 1 5 0 46.34 2.62 1.9592 0 3 4 46.73 4.84 1.9440 -3 0 4 47.09 11.09 1.9300 -1 1 5 47.61 1.50 1.9099 -3 1 4 47.66 3.71 1.9080 1 5 1 48.43 2.42 1.8795 -2 3 4 48.58 1.33 1.8741 3 3 1 48.75 1.23 1.8681 -2 4 3 48.86 1.80 1.8639 -1 5 2 48.99 4.47 1.8595 1 4 3 49.00 8.15 1.8590 3 2 2 49.38 3.65 1.8455 -4 1 1 49.69 1.55 1.8347 -1 2 5 49.79 1.38 1.8315 2 3 3 49.89 2.20 1.8279 4 0 0 50.95 2.27 1.7925 -2 5 1 50.95 2.00 1.7925 2 1 4 51.04 1.46 1.7893 -3 4 1 51.76 3.96 1.7663 -2 2 5 51.80 3.20 1.7650 3 4 0 52.19 1.12 1.7528 -3 4 2 52.34 2.52 1.7479 0 4 4 52.46 5.16 1.7443 -4 1 3 52.89 2.82 1.7309 1 1 5 52.99 3.39 1.7280 3 1 3 53.15 2.25 1.7232 0 5 3 53.18 13.20 1.7224 3 3 2 53.72 10.64 1.7062 0 6 0 54.26 1.72 1.6906 -2 4 4 54.31 1.02 1.6891 -3 3 4 54.50 1.77 1.6836 -3 1 5 54.88 3.60 1.6729 -4 2 3 55.29 5.29 1.6615 1 6 0 55.30 1.21 1.6612 1 2 5 55.40 5.92 1.6586 3 2 3 55.88 12.13 1.6453 -4 0 4 56.13 1.70 1.6386 -2 5 3 56.47 15.12 1.6296 -4 3 2 57.17 4.51 1.6113 4 3 0 57.33 3.84 1.6071 0 6 2 58.27 3.88 1.5833 -2 1 6 58.56 1.49 1.5763 0 1 6 58.67 1.97 1.5736 3 4 2 58.82 1.25 1.5699 -1 5 4 58.91 2.89 1.5677 3 5 0 59.28 1.80 1.5587 -1 4 5 59.82 4.96 1.5461 2 6 0 59.87 1.16 1.5450 1 6 2 60.05 5.26 1.5406 3 0 4 60.80 1.90 1.5234 3 1 4 61.13 4.79 1.5161 -2 4 5 61.18 1.34 1.5149 -2 5 4 61.31 4.23 1.5120 3 5 1 62.92 9.49 1.4771 -1 3 6 63.63 1.55 1.4623 5 0 0 63.95 1.10 1.4558 -4 4 3 64.21 4.49 1.4506 -2 3 6 64.33 3.06 1.4481 1 4 5 64.35 3.71 1.4477 5 1 0 64.42 2.15 1.4464 3 4 3 64.45 2.65 1.4457 0 7 1 64.54 1.60 1.4438 -4 2 5 64.87 1.70 1.4373 -5 2 1 64.88 4.96 1.4372 -5 2 2 65.18 2.48 1.4313 2 6 2 65.88 5.38 1.4178 -1 5 5 66.52 1.46 1.4057 -5 2 3 66.60 2.73 1.4041 3 3 4 66.86 3.50 1.3993 -1 6 4 66.95 1.11 1.3977 3 6 0 67.32 2.48 1.3909 -1 7 2 67.35 3.24 1.3903 -1 1 7 67.60 1.09 1.3858 5 1 1 67.63 1.42 1.3852 -5 1 4 68.25 3.33 1.3741 -3 3 6 68.42 1.81 1.3712 -5 3 2 68.77 4.43 1.3650 1 3 6 69.03 2.13 1.3605 -2 7 1 69.07 3.20 1.3599 -2 6 4 69.45 1.38 1.3534 -1 2 7 70.20 1.05 1.3407 -2 2 7 70.68 4.19 1.3328 1 6 4 70.88 1.50 1.3294 0 7 3 72.47 1.51 1.3042 4 1 4 72.92 2.39 1.2973 -4 4 5 73.23 1.68 1.2925 -5 4 1 73.24 1.93 1.2924 -5 4 2 73.43 4.52 1.2895 -2 7 3 73.90 1.06 1.2825 -4 5 4 73.91 2.44 1.2823 -3 6 4 73.95 2.43 1.2817 1 1 7 74.84 2.30 1.2686 -4 3 6 76.18 1.11 1.2496 -3 7 2 77.73 2.95 1.2286 5 3 2 77.82 1.46 1.2273 5 4 1 77.90 1.73 1.2263 -1 0 8 78.49 1.26 1.2186 5 1 3 78.86 1.04 1.2137 3 0 6 79.77 2.75 1.2023 3 4 5 79.79 1.49 1.2019 -6 2 3 80.76 1.58 1.1900 5 5 0 81.03 1.04 1.1867 -3 0 8 81.22 3.18 1.1843 -4 6 4 83.83 1.27 1.1540 -1 3 8 84.79 1.94 1.1434 3 6 4 86.28 1.74 1.1274 -4 7 3 87.95 1.23 1.1103 5 6 0 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.