Fettelite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110042 Bindi L, Menchetti S American Mineralogist 96 (2011) 792-796 Fast ion conduction character and ionic phase-transition in silver sulfosalts: The case of fettelite [Ag6As2S7][Ag10HgAs2S8] Note: T = 400 K Locality: Synthetic _database_code_amcsd 0018386 CELL PARAMETERS: 15.0580 15.0580 15.5760 90.000 90.000 120.000 SPACE GROUP: P-3m1 ATOM X Y Z OCCUPANCY ISO(B) Ag 0.46798 0.53202 0.30158 1.000 3.750 Ag 0.29657 0.14829 0.08926 1.000 4.840 Ag 0.50000 0.00000 0.50000 0.854 6.080 Ag 0.27500 0.00000 0.50000 0.200 3.158 Ag 0.20100 0.00000 0.50000 0.330 6.317 As 0.33333 0.66667 0.07345 1.000 2.234 As 0.00000 0.00000 0.28096 0.776 2.274 Sb 0.00000 0.00000 0.28096 0.224 2.274 S 0.48400 0.51600 0.14300 1.000 4.635 S 0.30330 0.15166 0.35386 1.000 2.274 S 0.33333 0.66667 0.43642 1.000 2.274 S 0.00000 0.00000 0.00000 1.000 7.106 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 11 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 12.75387270 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.67 10.32 15.5760 0 0 1 6.78 5.63 13.0406 1 0 0 8.84 15.21 9.9989 0 1 1 8.84 2.05 9.9989 1 0 1 11.36 5.04 7.7880 0 0 2 11.75 5.97 7.5290 1 1 0 13.06 3.49 6.7786 1 1 1 13.24 5.74 6.6864 1 0 2 13.58 46.34 6.5203 2 0 0 14.73 94.44 6.0146 0 2 1 16.38 1.01 5.4131 1 1 2 17.74 56.62 4.9995 0 2 2 17.74 3.48 4.9995 2 0 2 18.00 22.67 4.9289 2 1 0 18.88 9.92 4.6992 1 2 1 18.88 37.53 4.6992 2 1 1 20.43 3.60 4.3469 3 0 0 20.78 3.05 4.2742 1 1 3 21.22 3.20 4.1869 0 3 1 21.22 2.87 4.1869 3 0 1 21.33 4.62 4.1649 1 2 2 21.33 7.23 4.1649 2 1 2 21.88 13.57 4.0616 0 2 3 21.88 31.58 4.0616 2 0 3 23.44 1.93 3.7957 0 3 2 23.44 7.59 3.7957 3 0 2 23.63 100.00 3.7645 2 2 0 24.32 4.25 3.6591 2 2 1 24.61 2.71 3.6168 3 1 0 24.91 3.90 3.5746 1 2 3 24.91 2.08 3.5746 2 1 3 25.28 2.21 3.5231 3 1 1 26.66 30.03 3.3432 2 0 4 26.75 6.66 3.3330 0 3 3 26.75 5.08 3.3330 3 0 3 27.18 2.07 3.2803 1 3 2 27.18 2.33 3.2803 3 1 2 27.36 9.10 3.2602 4 0 0 27.96 2.39 3.1910 0 4 1 27.96 19.75 3.1910 4 0 1 28.66 24.17 3.1152 0 0 5 29.23 5.58 3.0555 1 2 4 29.23 7.07 3.0555 2 1 4 29.30 2.32 3.0477 2 2 3 29.71 1.22 3.0073 0 4 2 29.71 2.94 3.0073 4 0 2 30.11 1.35 2.9677 1 3 3 30.11 3.42 2.9677 3 1 3 30.42 30.84 2.9380 2 3 1 30.83 2.31 2.9004 0 3 4 31.07 2.17 2.8785 1 1 5 31.84 6.68 2.8109 0 2 5 31.84 2.21 2.8109 2 0 5 32.43 1.92 2.7610 0 4 3 32.43 12.57 2.7610 4 0 3 33.10 2.01 2.7065 2 2 4 33.53 1.82 2.6729 1 4 2 33.53 1.18 2.6729 4 1 2 34.05 6.70 2.6333 1 2 5 34.39 2.49 2.6081 5 0 0 34.60 1.51 2.5922 3 2 3 34.88 3.72 2.5723 0 5 1 34.88 11.47 2.5723 5 0 1 35.45 1.82 2.5321 3 0 5 35.78 2.65 2.5097 3 3 0 35.93 12.65 2.4997 0 4 4 35.93 1.70 2.4997 4 0 4 35.99 3.87 2.4955 1 4 3 35.99 1.73 2.4955 4 1 3 36.46 1.20 2.4644 4 2 0 36.62 1.89 2.4542 1 1 6 36.93 9.93 2.4342 2 4 1 37.28 4.18 2.4119 0 2 6 37.28 4.23 2.4119 2 0 6 37.47 20.99 2.4000 2 2 5 37.66 2.27 2.3887 3 3 2 37.93 9.63 2.3724 3 2 4 38.13 1.51 2.3604 1 3 5 38.31 2.00 2.3496 2 4 2 38.88 1.19 2.3161 1 5 1 39.21 1.25 2.2976 4 1 4 39.22 3.29 2.2969 2 1 6 39.90 3.42 2.2595 3 3 3 40.03 1.36 2.2523 0 4 5 40.03 3.66 2.2523 4 0 5 40.21 2.09 2.2429 1 5 2 40.21 3.58 2.2429 5 1 2 40.47 2.82 2.2288 0 3 6 40.52 5.54 2.2264 2 4 3 40.52 1.63 2.2264 4 2 3 41.55 9.54 2.1734 6 0 0 41.68 7.82 2.1670 0 5 4 42.15 2.22 2.1439 4 3 0 42.33 2.56 2.1350 1 5 3 42.57 4.20 2.1238 3 4 1 42.57 1.85 2.1238 4 3 1 42.95 7.47 2.1059 0 2 7 42.95 1.96 2.1059 2 0 7 43.22 1.65 2.0934 0 6 2 43.33 1.47 2.0882 5 2 0 43.46 8.39 2.0824 4 2 4 44.62 4.00 2.0308 0 4 6 44.62 2.37 2.0308 4 0 6 44.94 1.50 2.0169 2 5 2 44.94 1.51 2.0169 5 2 2 45.18 1.20 2.0071 5 1 4 45.35 1.51 1.9998 5 0 5 45.62 1.01 1.9887 6 1 0 45.81 1.07 1.9807 0 3 7 46.01 1.58 1.9727 6 1 1 46.30 7.35 1.9607 2 3 6 46.90 2.60 1.9373 2 5 3 46.90 3.76 1.9373 5 2 3 47.40 1.51 1.9179 4 1 6 48.36 3.72 1.8822 4 4 0 48.47 3.66 1.8780 4 3 4 48.82 1.08 1.8656 0 2 8 48.82 1.55 1.8656 2 0 8 48.89 1.41 1.8629 5 3 0 49.05 1.66 1.8571 6 1 3 49.26 2.61 1.8498 0 7 1 49.54 1.48 1.8399 5 0 6 49.60 1.49 1.8379 4 0 7 49.84 1.05 1.8296 4 4 2 50.36 4.18 1.8118 3 5 2 50.36 1.59 1.8118 5 3 2 51.10 1.31 1.7873 2 4 6 51.16 1.31 1.7854 3 2 7 51.25 1.50 1.7825 0 6 5 51.25 1.74 1.7825 6 0 5 51.76 1.57 1.7661 3 4 5 52.16 4.00 1.7535 5 3 3 52.78 1.40 1.7345 5 2 5 53.02 2.37 1.7273 7 1 0 53.67 2.25 1.7078 6 2 3 54.61 1.09 1.6805 7 0 4 54.89 1.83 1.6727 2 0 9 54.93 1.87 1.6716 4 0 8 55.34 1.53 1.6602 4 5 1 55.65 1.25 1.6516 2 4 7 56.12 1.32 1.6390 1 7 3 56.56 2.38 1.6271 2 5 6 56.79 1.17 1.6212 0 8 1 57.09 1.02 1.6132 5 1 7 57.18 1.28 1.6110 4 4 5 57.34 1.10 1.6069 1 4 8 57.65 1.20 1.5989 3 5 5 57.88 1.43 1.5932 7 2 0 58.21 1.40 1.5849 7 2 1 58.21 1.17 1.5849 2 7 1 60.57 1.26 1.5286 0 4 9 60.61 1.26 1.5277 2 4 8 60.83 1.32 1.5227 2 5 7 61.18 1.01 1.5150 0 2 10 61.24 1.04 1.5135 0 7 6 61.59 2.17 1.5058 5 5 0 61.69 1.10 1.5036 8 0 4 61.94 1.14 1.4981 3 2 9 63.04 1.40 1.4745 2 7 4 64.65 1.47 1.4418 7 3 2 65.33 1.06 1.4284 3 5 7 65.55 1.42 1.4240 5 2 8 65.84 1.08 1.4184 7 2 5 65.96 1.16 1.4163 4 2 9 66.19 1.18 1.4119 3 7 3 69.31 1.46 1.3557 5 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.