Whelanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050323 Kampf A R, Mills S J, Merlino S, Pasero M, McDonald A M, Wray W B, Hindman J R American Mineralogist 97 (2012) 2007-2015 Whelanite, Cu2Ca6[Si6O17(OH)](CO3)(OH)3(H2O)2, an (old) new mineral from the Bawana mine, Milford, Utah Note: not all atoms could be located Locality: the Bawana mine, Milford, Utah _database_code_amcsd 0019727 CELL PARAMETERS: 5.6500 3.6700 27.2000 90.000 90.000 90.000 SPACE GROUP: Pn2n ATOM X Y Z OCCUPANCY ISO(B) Cu 0.00000 0.00000 0.00000 0.920 1.271 Ca 0.50000 0.50400 0.00000 1.000 1.311 Ca 0.64980 0.99900 0.78612 1.000 0.955 Si 0.65000 0.09700 0.67300 0.500 0.790 Si 0.65200 0.93200 0.67330 0.500 0.790 Si 0.80150 0.51400 0.59994 0.500 1.011 O 0.37670 0.50100 0.79316 1.000 0.979 O 0.91470 0.49800 0.79607 1.000 1.303 O 0.69830 0.00900 0.03921 1.000 1.405 O 0.39140 0.00700 0.12240 1.000 4.027 O 0.16270 0.66800 0.04400 1.000 3.079 O 0.66400 0.84300 0.62340 0.500 1.184 O 0.66800 0.13200 0.61840 0.500 1.184 O 0.64480 0.51100 0.65150 0.500 1.026 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 3 +/- 24 MAX. ABS. INTENSITY / VOLUME**2: 7.223249245 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.02 80.97 6.8000 0 0 4 16.02 6.66 5.5319 1 0 1 16.99 39.22 5.2177 1 0 2 18.50 1.56 4.7951 1 0 3 19.58 64.48 4.5333 0 0 6 20.44 1.41 4.3457 1 0 4 22.69 1.58 3.9188 1 0 5 24.47 15.09 3.6370 0 1 1 25.19 22.13 3.5359 1 0 6 26.20 9.53 3.4019 0 1 3 26.21 3.05 3.4000 0 0 8 27.87 17.20 3.2016 1 0 7 29.01 3.33 3.0777 1 1 0 29.20 47.05 3.0582 1 1 1 29.36 2.64 3.0424 0 1 5 29.76 100.00 3.0018 1 1 2 30.68 41.87 2.9144 1 1 3 30.69 14.36 2.9132 1 0 8 31.85 18.47 2.8099 2 0 1 31.92 44.84 2.8039 1 1 4 32.37 12.55 2.7660 2 0 2 32.93 30.26 2.7200 0 0 10 33.22 1.43 2.6971 2 0 3 33.45 10.75 2.6787 1 1 5 33.63 10.74 2.6649 1 0 9 34.38 19.73 2.6088 2 0 4 35.25 30.52 2.5463 1 1 6 35.82 18.01 2.5071 2 0 5 36.67 7.30 2.4508 1 0 10 37.51 14.50 2.3976 2 0 6 38.59 15.33 2.3330 0 1 9 39.44 1.16 2.2850 2 0 7 39.49 29.77 2.2817 1 1 8 39.77 3.59 2.2667 0 0 12 39.79 4.90 2.2653 1 0 11 40.85 2.27 2.2089 2 1 2 41.56 11.17 2.1728 2 0 8 41.89 5.46 2.1564 1 1 9 42.51 15.38 2.1263 2 1 4 42.99 4.40 2.1037 1 0 12 44.16 3.69 2.0507 0 1 11 44.45 5.20 2.0381 1 1 10 45.17 16.31 2.0072 2 1 6 46.34 7.56 1.9594 2 0 10 46.76 3.05 1.9429 0 0 14 46.84 7.19 1.9397 2 1 7 47.15 2.36 1.9276 1 1 11 48.70 17.14 1.8697 2 1 8 49.68 29.54 1.8350 0 2 0 49.97 26.27 1.8251 1 1 12 50.19 1.34 1.8177 0 1 13 51.34 2.04 1.7797 3 0 5 51.59 6.91 1.7716 0 2 4 51.71 6.96 1.7679 2 0 12 52.92 3.18 1.7303 1 1 13 52.98 12.11 1.7285 2 1 10 53.90 4.45 1.7009 0 2 6 54.11 4.36 1.6948 3 0 7 54.26 3.05 1.6905 1 2 4 54.79 27.40 1.6756 3 1 0 54.90 1.94 1.6724 3 1 1 55.24 2.88 1.6630 3 1 2 55.36 1.21 1.6595 2 1 11 55.97 8.47 1.6429 1 1 14 56.53 2.48 1.6279 1 0 16 56.57 6.86 1.6269 3 1 4 57.58 6.41 1.6008 2 0 14 57.67 8.50 1.5984 3 0 9 57.90 3.42 1.5928 2 1 12 57.92 3.15 1.5920 1 2 7 58.75 5.24 1.5717 3 1 6 59.54 4.37 1.5527 1 2 8 60.10 1.64 1.5395 1 0 17 60.23 1.78 1.5364 2 2 1 60.55 4.62 1.5291 2 2 2 60.90 10.12 1.5212 0 2 10 61.34 1.47 1.5114 1 2 9 61.35 4.45 1.5111 0 0 18 61.72 2.22 1.5030 3 1 8 61.81 4.34 1.5009 2 2 4 62.40 6.11 1.4881 1 1 16 63.31 1.98 1.4689 1 2 10 63.39 1.96 1.4673 2 1 14 63.88 4.84 1.4572 2 2 6 63.91 4.38 1.4566 2 0 16 65.42 7.52 1.4266 3 1 10 65.46 2.36 1.4259 1 2 11 66.26 1.34 1.4106 4 0 1 66.56 8.24 1.4049 4 0 2 66.72 3.93 1.4019 2 2 8 67.06 1.56 1.3957 4 0 3 67.76 1.24 1.3830 4 0 4 69.42 6.59 1.3539 2 1 16 70.28 2.15 1.3394 2 2 10 70.60 3.40 1.3340 0 2 14 70.62 1.19 1.3337 0 1 19 71.92 1.75 1.3128 3 2 1 71.97 1.09 1.3121 4 1 2 72.46 2.83 1.3044 4 0 8 72.63 2.26 1.3017 2 1 17 72.87 5.00 1.2980 1 1 19 74.27 3.50 1.2770 2 0 19 74.53 2.28 1.2732 2 2 12 75.98 3.26 1.2525 2 1 18 76.52 1.76 1.2450 3 2 7 76.59 4.04 1.2440 1 1 20 77.97 1.00 1.2254 2 0 20 78.22 1.41 1.2221 0 3 1 78.43 1.41 1.2194 3 0 17 78.55 1.28 1.2178 1 2 16 79.45 2.60 1.2063 2 2 14 79.53 3.91 1.2053 3 2 9 80.04 2.73 1.1988 4 0 12 80.67 3.27 1.1910 1 3 2 81.14 1.50 1.1854 1 3 3 82.73 1.90 1.1665 0 2 18 83.02 1.53 1.1633 4 1 11 83.10 1.60 1.1623 2 1 20 83.65 2.06 1.1561 1 3 6 84.44 1.31 1.1473 1 1 22 85.02 3.48 1.1409 2 2 16 85.13 1.19 1.1397 3 0 19 85.14 1.02 1.1395 4 1 12 85.72 2.40 1.1333 0 0 24 86.23 1.65 1.1279 1 3 8 86.78 5.33 1.1222 3 1 18 87.43 6.19 1.1155 4 2 2 87.89 1.19 1.1109 4 2 3 88.22 2.44 1.1076 2 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.