Seeligerite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060714 Bindi L, Welch M D, Bonazzi P, Pratesi G, Menchetti S Mineralogical Magazine 71 (2008) 771-783 The crystal structure of seeligerite, Pb3IO4Cl3, a rare Pb-I-oxychloride from the San Rafael mine, Sierra Gorda, Chile Locality: San Rafael mine, Sierra Gorda, Chile _database_code_amcsd 0014582 CELL PARAMETERS: 7.9790 7.9830 27.3020 90.000 90.000 90.000 SPACE GROUP: Cmm2 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.00000 0.00000 0.00120 1.000 3.087 Pb 0.00000 0.00000 0.32526 1.000 2.242 Pb 0.00000 0.50000 0.32043 1.000 2.590 Pb 0.00000 0.00000 0.65541 1.000 2.400 Pb 0.00000 0.50000 0.65998 1.000 2.645 Pb 0.00000 0.50000 0.93079 1.000 2.890 Pb 0.25000 0.25000 0.15868 1.000 2.274 Pb 0.25000 0.25000 0.82289 1.000 2.424 Pb 0.25000 0.25000 0.56002 1.000 4.848 I 0.00000 0.00000 0.90611 1.000 2.827 I 0.25000 0.25000 0.42342 1.000 1.540 I 0.00000 0.50000 0.07382 1.000 0.916 O 0.00000 0.70970 0.10810 1.000 2.685 O 0.21010 0.50000 0.10790 1.000 2.685 O 0.23130 0.00000 0.88400 1.000 1.816 O 0.00000 -0.23110 0.88400 1.000 1.816 O 0.24890 0.00000 0.60970 1.000 6.632 O 0.00000 0.24900 0.60850 1.000 6.711 O 0.24930 0.50000 0.42120 1.000 2.921 O 0.00000 0.25070 0.42110 1.000 2.921 Cl 0.00000 0.00000 0.19870 1.000 1.421 Cl 0.25000 0.25000 0.70260 1.000 2.921 Cl 0.00000 0.50000 0.79640 1.000 3.237 Cl 0.00000 0.00000 0.78520 1.000 2.842 Cl 0.25000 0.25000 0.29810 1.000 2.842 Cl 0.00000 0.00000 0.51080 1.000 5.211 Cl 0.25000 0.25000 -0.01790 1.000 3.679 Cl 0.00000 0.50000 0.20880 1.000 1.098 Cl 0.00000 0.50000 0.49210 1.000 2.290 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 7 +/- 25 MAX. ABS. INTENSITY / VOLUME**2: 128.1136882 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.72 8.50 9.1007 0 0 3 12.97 26.70 6.8255 0 0 4 16.23 2.90 5.4604 0 0 5 18.50 1.53 4.7961 1 1 3 19.51 15.38 4.5503 0 0 6 20.42 1.42 4.3493 1 1 4 22.51 2.97 3.9495 0 2 1 22.52 2.95 3.9476 2 0 1 22.66 5.89 3.9242 1 1 5 22.80 2.92 3.9003 0 0 7 24.35 62.72 3.6554 0 2 3 24.36 62.57 3.6538 2 0 3 25.14 6.97 3.5423 1 1 6 25.86 1.53 3.4456 0 2 4 25.87 1.51 3.4443 2 0 4 26.11 22.59 3.4128 0 0 8 27.68 20.67 3.2224 0 2 5 27.69 20.59 3.2213 2 0 5 27.80 6.20 3.2086 1 1 7 29.44 2.54 3.0336 0 0 9 29.77 1.30 3.0007 0 2 6 29.78 1.28 2.9998 2 0 6 30.61 8.05 2.9203 1 1 8 31.71 100.00 2.8217 2 2 0 32.09 38.77 2.7896 0 2 7 32.09 38.60 2.7889 2 0 7 32.80 1.52 2.7302 0 0 10 33.24 1.87 2.6951 2 2 3 33.54 4.13 2.6720 1 1 9 34.39 2.34 2.6077 2 2 4 34.58 2.31 2.5939 0 2 8 34.59 2.30 2.5933 2 0 8 35.82 2.74 2.5068 2 2 5 36.56 1.09 2.4577 1 1 10 37.23 8.85 2.4152 0 2 9 37.24 8.82 2.4148 2 0 9 37.50 17.81 2.3981 2 2 6 39.32 1.15 2.2913 1 3 5 39.34 1.15 2.2906 3 1 5 39.41 1.18 2.2862 2 2 7 39.61 11.20 2.2752 0 0 12 39.67 1.65 2.2720 1 1 11 40.01 1.42 2.2535 0 2 10 40.02 1.42 2.2531 2 0 10 40.88 1.50 2.2074 1 3 6 40.90 1.50 2.2067 3 1 6 41.53 28.11 2.1747 2 2 8 42.66 1.55 2.1192 1 3 7 42.68 1.55 2.1186 3 1 7 42.91 2.33 2.1077 0 2 11 42.91 2.36 2.1074 2 0 11 43.82 1.20 2.0661 2 2 9 44.65 2.41 2.0295 1 3 8 44.66 2.41 2.0289 3 1 8 45.45 20.65 1.9957 0 4 0 45.47 20.61 1.9948 4 0 0 46.27 2.51 1.9621 2 2 10 46.82 1.51 1.9404 1 3 9 46.83 1.51 1.9399 3 1 9 47.46 1.57 1.9155 0 4 4 47.49 1.57 1.9147 4 0 4 48.87 1.12 1.8636 2 2 11 49.90 2.27 1.8277 0 4 6 49.92 2.27 1.8269 4 0 6 51.60 20.64 1.7711 2 2 12 52.23 13.16 1.7515 2 4 3 52.24 13.15 1.7510 4 2 3 53.16 4.94 1.7228 0 4 8 53.19 4.93 1.7221 4 0 8 54.05 4.79 1.6965 2 4 5 54.07 4.79 1.6961 4 2 5 55.49 10.98 1.6561 0 2 15 55.49 11.02 1.6559 2 0 15 55.80 1.05 1.6474 3 3 8 56.72 10.70 1.6230 2 4 7 56.73 10.71 1.6226 4 2 7 60.15 3.47 1.5383 2 4 9 60.16 3.48 1.5380 4 2 9 61.10 1.79 1.5168 0 0 18 61.84 4.73 1.5003 0 4 12 61.86 4.72 1.4999 4 0 12 64.28 1.10 1.4491 2 4 11 64.30 1.09 1.4488 4 2 11 66.24 9.37 1.4109 4 4 0 69.79 1.35 1.3476 4 4 6 70.48 3.20 1.3360 2 2 18 71.69 1.91 1.3165 0 6 3 71.73 1.90 1.3159 6 0 3 72.49 2.97 1.3038 4 4 8 74.45 6.78 1.2744 2 4 15 74.46 6.75 1.2742 4 2 15 75.29 4.69 1.2622 2 6 0 75.33 4.68 1.2617 6 2 0 75.50 1.66 1.2592 0 6 7 75.54 1.65 1.2587 6 0 7 77.71 1.28 1.2288 2 2 20 78.67 1.13 1.2162 2 6 6 78.71 1.12 1.2158 6 2 6 79.34 1.24 1.2076 0 4 18 79.36 1.23 1.2074 4 0 18 80.02 3.47 1.1990 4 4 12 81.27 2.04 1.1838 2 6 8 81.30 2.03 1.1834 6 2 8 88.61 2.51 1.1037 2 6 12 88.65 2.50 1.1034 6 2 12 89.11 1.71 1.0988 4 6 3 89.14 1.71 1.0986 6 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.