Boleite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130099 Rouse R C Journal of Solid State Chemistry 6 (1973) 86-92 The crystal structure of boleite - a mineral containing silver atom clusters _database_code_amcsd 0019811 CELL PARAMETERS: 15.3070 15.3070 15.3070 90.000 90.000 90.000 SPACE GROUP: Pm3m ATOM X Y Z OCCUPANCY ISO(B) Pb 0.22690 0.50000 0.50000 1.000 1.400 Pb 0.30300 0.30300 0.30300 1.000 1.000 Pb 0.27340 0.50000 0.00000 1.000 1.400 Ag 0.00000 0.15610 0.00000 1.000 2.200 Ag 0.00000 0.50000 0.00000 1.000 3.200 Cu 0.25630 0.25630 0.09250 1.000 0.700 Cl 0.12330 0.12330 0.12330 1.000 2.400 Cl 0.38640 0.38640 0.12180 1.000 2.000 Cl 0.00000 0.33540 0.00000 1.000 2.000 Cl 0.13110 0.50000 0.13110 1.000 1.900 Cl 0.32820 0.50000 0.32820 1.000 1.900 OH 0.00000 0.32180 0.20600 1.000 0.200 OH 0.18310 0.18310 0.33000 1.000 3.300 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 14 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 60.95652313 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.77 5.58 15.3070 1 0 0 10.01 9.83 8.8375 1 1 1 12.93 6.05 6.8455 2 1 0 14.17 1.27 6.2491 2 1 1 16.38 1.83 5.4118 2 2 0 17.38 35.04 5.1023 2 2 1 17.38 10.73 5.1023 3 0 0 18.33 13.97 4.8405 3 1 0 19.23 4.31 4.6152 3 1 1 20.10 100.00 4.4188 2 2 2 20.92 12.35 4.2454 3 2 0 21.72 6.97 4.0910 3 2 1 23.24 77.88 3.8268 4 0 0 23.97 23.44 3.7125 3 2 2 24.68 2.63 3.6079 4 1 1 24.68 7.36 3.6079 3 3 0 25.36 36.62 3.5117 3 3 1 26.03 7.30 3.4227 4 2 0 26.69 9.45 3.3403 4 2 1 27.33 1.67 3.2635 3 3 2 28.57 38.43 3.1245 4 2 2 29.17 23.63 3.0614 5 0 0 29.76 8.99 3.0019 4 3 1 30.34 15.66 2.9458 3 3 3 31.47 25.09 2.8424 5 2 0 31.47 1.42 2.8424 4 3 2 32.03 3.56 2.7947 5 2 1 33.11 65.67 2.7059 4 4 0 33.63 5.68 2.6646 5 2 2 33.63 4.93 2.6646 4 4 1 34.16 16.88 2.6251 5 3 0 34.67 24.23 2.5874 5 3 1 35.18 22.03 2.5512 4 4 2 35.18 12.13 2.5512 6 0 0 36.17 4.13 2.4831 6 1 1 36.17 12.53 2.4831 5 3 2 37.63 16.40 2.3906 5 4 0 37.63 24.90 2.3906 6 2 1 37.63 6.02 2.3906 4 4 3 38.10 9.17 2.3619 5 4 1 38.57 32.41 2.3343 5 3 3 39.03 28.09 2.3076 6 2 2 39.49 1.51 2.2818 5 4 2 39.49 4.41 2.2818 6 3 0 40.84 1.64 2.2094 4 4 4 41.29 1.80 2.1867 6 3 2 41.29 2.16 2.1867 7 0 0 41.72 12.21 2.1647 5 4 3 41.72 3.85 2.1647 5 5 0 42.16 1.10 2.1434 7 1 1 42.16 5.95 2.1434 5 5 1 42.59 11.20 2.1227 6 4 0 43.02 1.20 2.1026 6 4 1 43.44 2.11 2.0830 6 3 3 43.44 12.68 2.0830 5 5 2 43.44 6.32 2.0830 7 2 1 44.28 5.67 2.0455 6 4 2 44.70 8.09 2.0275 5 4 4 44.70 7.15 2.0275 7 2 2 45.11 2.59 2.0099 7 3 0 45.52 10.64 1.9928 5 5 3 45.52 21.91 1.9928 7 3 1 46.33 2.12 1.9599 6 4 3 46.73 1.30 1.9440 6 5 1 47.52 10.84 1.9134 8 0 0 47.91 1.47 1.8986 6 5 2 47.91 1.13 1.8986 8 1 0 48.30 1.68 1.8842 5 5 4 48.69 6.30 1.8700 7 3 3 49.08 4.99 1.8562 6 4 4 49.08 8.55 1.8562 8 2 0 49.46 1.20 1.8427 7 4 2 50.60 11.76 1.8039 6 6 0 50.60 17.88 1.8039 8 2 2 50.97 6.03 1.7915 8 3 0 50.97 3.48 1.7915 6 6 1 51.35 3.44 1.7794 7 5 0 52.09 20.61 1.7558 6 6 2 52.46 4.30 1.7444 8 3 2 52.82 7.59 1.7332 7 5 2 53.55 4.94 1.7114 8 4 0 53.91 1.90 1.7008 7 4 4 53.91 2.93 1.7008 6 6 3 54.27 1.35 1.6904 9 1 0 54.62 4.80 1.6802 9 1 1 54.62 7.72 1.6802 7 5 3 54.98 3.80 1.6701 8 4 2 55.33 2.33 1.6603 7 6 0 55.69 1.76 1.6506 7 6 1 56.74 2.78 1.6225 8 4 3 56.74 1.59 1.6225 7 6 2 57.08 1.23 1.6135 9 3 0 57.08 4.13 1.6135 8 5 1 57.08 1.51 1.6135 7 5 4 58.12 1.23 1.5873 8 5 2 58.46 2.74 1.5788 7 6 3 59.14 6.44 1.5623 8 4 4 59.81 2.78 1.5462 9 4 1 59.81 1.96 1.5462 8 5 3 59.81 1.07 1.5462 7 7 0 60.15 5.31 1.5384 7 7 1 60.15 4.56 1.5384 7 5 5 60.48 6.36 1.5307 10 0 0 60.82 3.76 1.5231 9 4 2 60.82 1.99 1.5231 7 6 4 60.82 1.37 1.5231 10 1 0 61.81 2.53 1.5010 10 2 0 62.14 1.61 1.4938 8 5 4 62.14 2.30 1.4938 10 2 1 62.47 1.46 1.4867 9 4 3 62.79 4.47 1.4798 9 5 1 62.79 4.36 1.4798 7 7 3 63.12 1.56 1.4729 6 6 6 63.45 2.24 1.4661 10 3 0 63.77 1.78 1.4595 9 5 2 64.74 1.50 1.4400 9 4 4 64.74 2.25 1.4400 10 3 2 65.06 3.57 1.4336 8 5 5 65.38 4.66 1.4274 9 5 3 65.70 5.12 1.4212 10 4 0 66.02 7.42 1.4151 8 7 2 66.02 2.76 1.4151 10 4 1 66.97 5.20 1.3973 10 4 2 67.28 1.66 1.3915 7 6 6 67.60 2.42 1.3858 9 5 4 67.60 1.08 1.3858 8 7 3 67.91 1.36 1.3802 11 1 1 67.91 3.76 1.3802 7 7 5 68.54 2.04 1.3691 8 6 5 68.54 1.93 1.3691 10 5 0 69.47 10.06 1.3530 8 8 0 69.78 1.14 1.3477 10 5 2 70.40 5.51 1.3374 9 5 5 70.40 2.08 1.3374 11 3 1 70.71 7.58 1.3323 10 4 4 71.32 1.71 1.3223 11 3 2 71.32 2.28 1.3223 7 7 6 71.32 4.41 1.3223 10 5 3 71.94 2.83 1.3126 10 6 0 72.85 8.70 1.2983 11 3 3 72.85 1.42 1.2983 9 7 3 73.16 6.76 1.2937 10 6 2 73.46 1.05 1.2891 10 5 4 74.37 1.28 1.2756 12 0 0 74.67 1.52 1.2712 10 6 3 74.97 1.32 1.2668 9 8 1 75.27 1.18 1.2625 7 7 7 75.87 1.03 1.2540 9 8 2 75.87 1.81 1.2540 10 7 0 76.77 4.33 1.2416 12 2 2 77.07 2.92 1.2375 8 8 5 78.26 2.35 1.2216 12 3 2 78.55 1.63 1.2178 10 7 3 79.15 5.07 1.2101 12 4 0 79.44 3.87 1.2064 11 6 2 80.03 3.08 1.1989 9 9 1 82.09 1.31 1.1740 9 8 5 82.39 2.90 1.1706 11 7 1 82.97 1.73 1.1638 10 8 3 83.26 1.85 1.1604 11 7 2 83.26 1.06 1.1604 10 7 5 84.14 1.18 1.1505 13 2 2 84.73 7.91 1.1441 11 7 3 85.02 1.10 1.1409 10 8 4 85.60 1.64 1.1346 11 6 5 87.06 1.67 1.1194 9 9 5 87.64 1.27 1.1134 10 8 5 88.80 1.09 1.1018 11 6 6 89.09 1.15 1.0990 13 5 0 89.09 1.11 1.0990 12 7 1 89.38 6.50 1.0962 13 5 1 89.96 2.25 1.0906 12 7 2 89.96 1.78 1.0906 10 9 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.