Veszelyite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R150143 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: 7.5443 10.2824 9.8784 90.000 103.658 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: 15.50588504 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 12.07 24.00 7.3310 1 0 0 12.62 100.00 7.0167 0 1 1 14.84 29.05 5.9692 1 1 0 15.90 1.04 5.5722 -1 1 1 17.25 5.30 5.1412 0 2 0 18.49 18.37 4.7995 0 0 2 18.96 11.49 4.6814 1 1 1 19.57 5.35 4.5363 -1 0 2 19.59 45.54 4.5321 0 2 1 20.42 23.09 4.3491 0 1 2 21.11 4.28 4.2093 1 2 0 21.41 2.35 4.1503 -1 1 2 21.88 1.48 4.0628 -1 2 1 24.21 1.88 3.6760 1 2 1 24.28 88.23 3.6655 2 0 0 25.39 9.74 3.5084 0 2 2 25.40 39.75 3.5068 -2 1 1 25.80 2.15 3.4527 2 1 0 26.20 2.46 3.4015 -1 2 2 27.64 1.44 3.2279 0 3 1 28.29 7.24 3.1551 -2 1 2 29.23 10.21 3.0552 0 1 3 29.37 6.48 3.0406 2 1 1 29.59 6.84 3.0193 -2 2 1 30.08 34.13 2.9712 1 2 2 31.15 6.94 2.8713 1 3 1 32.09 70.25 2.7893 0 3 2 32.13 1.13 2.7861 -2 2 2 32.78 3.34 2.7320 -1 2 3 32.97 3.10 2.7165 0 2 3 33.10 16.10 2.7063 2 2 1 33.69 32.55 2.6603 -2 1 3 34.10 5.67 2.6290 2 0 2 35.24 4.40 2.5471 2 1 2 35.87 5.43 2.5035 2 3 0 35.99 52.14 2.4956 1 3 2 36.17 14.21 2.4831 0 4 1 36.54 3.72 2.4588 -1 0 4 37.03 8.13 2.4277 -2 2 3 37.06 7.54 2.4258 1 4 0 37.48 1.24 2.3998 0 0 4 37.54 1.99 2.3956 1 2 3 37.75 24.53 2.3828 -2 3 2 37.84 5.90 2.3774 3 1 0 38.19 3.38 2.3566 -3 1 2 38.49 1.88 2.3389 0 3 3 39.74 22.94 2.2681 -2 0 4 39.91 2.09 2.2587 -3 2 1 40.74 1.14 2.2149 -2 1 4 41.16 10.19 2.1931 3 1 1 41.22 2.97 2.1903 -3 2 2 41.53 2.42 2.1745 0 2 4 42.30 12.50 2.1364 1 0 4 42.72 4.49 2.1167 -2 4 1 43.08 6.24 2.0999 1 4 2 43.25 2.57 2.0917 1 1 4 43.38 14.93 2.0860 2 3 2 43.62 2.41 2.0752 -2 2 4 45.10 1.60 2.0102 -1 4 3 45.35 5.85 1.9999 2 4 1 45.83 2.41 1.9800 1 5 0 46.18 2.63 1.9658 0 3 4 46.35 4.95 1.9590 -3 0 4 46.84 11.21 1.9395 -1 1 5 47.23 1.53 1.9244 -3 1 4 47.47 3.73 1.9152 1 5 1 48.11 2.45 1.8915 -2 3 4 48.44 1.24 1.8792 -2 4 3 48.48 1.33 1.8779 3 3 1 48.61 1.82 1.8730 -1 5 2 48.85 4.47 1.8642 1 4 3 48.97 8.11 1.8602 3 2 2 49.16 3.67 1.8532 -4 1 1 49.44 1.56 1.8436 -1 2 5 49.73 1.37 1.8334 2 3 3 49.75 2.20 1.8327 4 0 0 50.69 2.29 1.8010 -2 5 1 50.79 1.47 1.7975 -3 4 1 50.94 1.99 1.7925 2 1 4 51.40 4.03 1.7776 -2 2 5 51.61 3.23 1.7711 3 4 0 51.88 1.13 1.7624 -3 4 2 52.08 5.25 1.7560 -4 1 3 52.14 2.54 1.7542 0 4 4 52.82 2.81 1.7331 1 1 5 52.93 2.26 1.7300 0 5 3 53.00 3.36 1.7277 3 1 3 53.11 13.16 1.7245 3 3 2 53.47 10.75 1.7137 0 6 0 53.91 1.04 1.7008 -3 3 4 53.91 1.75 1.7007 -2 4 4 54.07 1.80 1.6962 -3 1 5 54.49 3.66 1.6839 -4 2 3 55.03 5.34 1.6687 1 6 0 55.21 1.21 1.6636 1 2 5 55.38 5.88 1.6589 3 2 3 55.43 12.40 1.6575 -4 0 4 55.79 1.73 1.6478 -2 5 3 56.14 15.33 1.6383 -4 3 2 56.98 4.53 1.6162 4 3 0 57.07 3.88 1.6139 0 6 2 57.89 3.95 1.5930 -2 1 6 58.38 1.50 1.5808 0 1 6 58.51 1.26 1.5775 -1 5 4 58.56 1.97 1.5763 3 4 2 58.68 2.91 1.5734 3 5 0 58.98 1.82 1.5661 -1 4 5 59.55 5.00 1.5524 2 6 0 59.63 1.16 1.5506 1 6 2 60.08 5.21 1.5400 3 0 4 60.73 4.88 1.5250 -2 4 5 60.80 1.36 1.5235 -2 5 4 60.82 1.88 1.5230 3 1 4 61.11 4.25 1.5164 3 5 1 62.60 9.59 1.4839 -1 3 6 63.44 1.55 1.4662 5 0 0 63.52 1.12 1.4646 -4 4 3 63.79 4.57 1.4591 -2 3 6 64.01 1.63 1.4546 -4 2 5 64.14 2.68 1.4520 0 7 1 64.16 3.72 1.4515 5 1 0 64.18 3.06 1.4512 1 4 5 64.33 2.15 1.4481 3 4 3 64.51 5.03 1.4444 -5 2 2 64.59 1.71 1.4429 -5 2 1 64.96 2.49 1.4356 2 6 2 65.53 5.45 1.4245 -1 5 5 66.07 1.49 1.4142 -5 2 3 66.51 3.54 1.4059 -1 6 4 66.57 2.72 1.4047 3 3 4 66.66 1.12 1.4031 3 6 0 66.96 2.51 1.3975 -1 7 2 67.02 3.28 1.3963 -1 1 7 67.11 1.45 1.3947 -5 1 4 67.48 1.08 1.3880 5 1 1 67.73 3.40 1.3834 -3 3 6 68.03 1.84 1.3780 -5 3 2 68.63 4.43 1.3676 1 3 6 68.64 3.25 1.3673 -2 6 4 68.67 2.16 1.3668 -2 7 1 69.11 1.39 1.3593 -1 2 7 69.75 1.07 1.3483 -2 2 7 70.44 4.21 1.3368 1 6 4 70.55 1.51 1.3350 0 7 3 72.34 2.44 1.3062 -4 4 5 72.49 1.49 1.3039 4 1 4 72.82 1.96 1.2988 -5 4 2 72.89 1.69 1.2977 -5 4 1 73.00 4.58 1.2961 -2 7 3 73.36 1.08 1.2905 -4 5 4 73.41 2.49 1.2898 -3 6 4 73.82 2.43 1.2837 1 1 7 74.22 2.35 1.2778 -4 3 6 75.74 1.12 1.2558 -3 7 2 77.52 1.75 1.2314 -1 0 8 77.61 2.94 1.2301 5 3 2 77.62 1.46 1.2301 5 4 1 78.46 1.26 1.2190 5 1 3 78.87 1.03 1.2136 3 0 6 79.26 1.52 1.2086 -6 2 3 79.69 2.73 1.2032 3 4 5 80.40 1.06 1.1944 -3 0 8 80.44 1.59 1.1938 5 5 0 80.64 3.23 1.1914 -4 6 4 83.40 1.28 1.1589 -1 3 8 84.60 1.94 1.1455 3 6 4 85.71 1.76 1.1335 -4 7 3 87.57 1.24 1.1141 5 6 0 87.84 1.01 1.1114 0 9 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.