Pertlikite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern for R110209 Ertl A, Dyar M D, Hughes J M, Brandstatter F, Gunter M E, Prem M, Peterson R C The Canadian Mineralogist 46 (2008) 661-669 Pertlikite, a new tetragonal Mg-rich member of the voltaite group from Madeni Zakh, Iran Locality: Madeni Zakh, Iran _database_code_amcsd 0006190 CELL PARAMETERS: 19.2420 19.2420 27.1870 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: I4_1/acd ATOM X Y Z OCCUPANCY ISO(B) S 0.96172 0.01319 0.88167 1.000 0.992 S 0.85585 0.09319 0.01219 1.000 0.985 S 0.10633 0.13065 0.97439 1.000 1.004 Fe 0.00000 0.00000 0.00000 1.000 1.024 Fe 0.79421 0.00000 0.75000 0.719 1.059 Mg 0.79421 0.00000 0.75000 0.281 1.059 Mg 0.85252 0.14740 0.89717 0.742 1.063 Fe 0.85252 0.14739 0.89717 0.258 1.063 Al 0.00000 0.25000 0.12500 1.000 0.936 K 0.00007 0.00000 0.75000 1.000 2.498 O 0.94004 -0.05104 0.85726 1.000 2.313 O 0.00530 0.05430 0.84827 1.000 1.848 O 0.89868 0.05176 0.89558 1.000 1.816 O 0.00262 -0.00378 0.92639 1.000 1.524 O 0.85269 0.13891 0.05494 1.000 2.290 O 0.82315 0.12712 0.96982 1.000 1.808 O 0.81894 0.02821 0.02480 1.000 1.840 O 0.92949 0.07699 0.00033 1.000 1.500 O 0.08850 0.19804 0.99582 1.000 2.353 O 0.08053 0.12894 0.92374 1.000 1.887 O 0.18249 0.12144 0.97558 1.000 1.934 O 0.07354 0.07388 0.00326 1.000 1.516 O 0.94033 0.19736 0.92101 1.000 1.950 H 0.97440 0.17770 0.92080 1.000 5.132 H 0.93160 0.22570 0.94130 1.000 5.764 O 0.79926 0.04325 0.68084 1.000 1.990 H 0.83890 0.04670 0.67160 1.000 6.238 H 0.76830 0.06880 0.67440 1.000 8.369 O 0.75947 0.10238 0.87849 1.000 1.958 H 0.72750 0.11200 0.89660 1.000 5.053 H 0.75200 0.09600 0.85050 1.000 8.133 Wa -0.01370 0.19270 0.17896 0.225 1.563 Wa -0.01900 0.15850 0.10342 0.222 1.658 Wa -0.07590 0.28200 0.08946 0.236 1.792 Wa 0.05790 0.26390 0.17991 0.221 1.705 Wa 0.08980 0.26850 0.10361 0.233 1.682 Wa -0.03320 0.32690 0.08894 0.228 1.721 Wa 0.00000 0.25000 0.19460 0.129 1.816 Wa -0.06970 0.31970 0.12500 0.134 1.895 Wa 0.06940 0.31940 0.12500 0.133 1.816 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 17 +/- 17 +/- 24 MAX. ABS. INTENSITY / VOLUME**2: 6.510130968 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.19 20.82 9.6210 2 0 0 9.20 19.66 9.6165 1 1 2 11.27 30.91 7.8531 2 0 2 13.01 27.36 6.8031 2 2 0 13.03 24.16 6.7968 0 0 4 15.96 62.18 5.5538 3 1 2 15.97 43.88 5.5512 2 0 4 18.45 1.04 4.8083 2 2 4 19.30 1.32 4.5996 4 1 1 19.30 1.90 4.5986 3 2 3 19.31 1.83 4.5967 2 1 5 20.64 1.03 4.3026 4 2 0 20.65 2.24 4.3022 3 3 2 20.66 2.35 4.2990 1 1 6 21.66 12.02 4.1021 4 2 2 21.68 4.75 4.0993 2 0 6 22.65 9.99 3.9265 4 0 4 24.48 6.91 3.6362 5 1 2 24.49 10.63 3.6354 4 2 4 24.49 6.87 3.6342 3 1 6 25.14 33.21 3.5427 5 2 1 25.14 34.90 3.5422 4 3 3 25.16 33.40 3.5400 2 1 7 26.20 100.00 3.4015 4 4 0 26.22 52.76 3.3984 0 0 8 27.82 10.55 3.2068 5 3 2 27.84 7.67 3.2043 2 0 8 28.40 12.26 3.1422 6 1 1 28.41 12.01 3.1412 4 3 5 28.42 8.40 3.1403 3 2 7 29.36 22.45 3.0424 6 2 0 29.36 27.14 3.0419 4 4 4 29.38 20.29 3.0402 2 2 8 29.92 3.20 2.9866 6 1 3 29.92 5.37 2.9861 5 2 5 29.93 3.27 2.9853 4 1 7 30.83 1.73 2.9003 6 0 4 30.84 4.43 2.8997 5 1 6 31.36 16.90 2.8526 6 3 1 31.36 16.94 2.8524 5 4 3 31.38 13.25 2.8503 2 1 9 32.24 5.19 2.7769 6 2 4 32.25 4.31 2.7756 4 0 8 34.08 4.52 2.6307 7 2 1 34.09 4.74 2.6301 5 4 5 34.11 4.40 2.6289 3 2 9 34.25 1.16 2.6184 6 4 2 34.26 10.07 2.6177 6 0 6 35.38 10.25 2.5374 7 2 3 35.38 7.89 2.5370 6 3 5 35.40 7.79 2.5359 4 1 9 35.54 1.40 2.5263 7 1 4 35.55 1.33 2.5253 5 1 8 36.16 3.00 2.4841 7 3 2 36.16 3.27 2.4838 6 4 4 36.19 2.97 2.4822 3 1 10 37.39 4.67 2.4053 8 0 0 37.41 9.72 2.4041 4 4 8 37.99 1.04 2.3685 8 0 2 37.99 1.21 2.3683 7 3 4 38.01 3.31 2.3675 5 3 8 39.03 1.80 2.3080 8 1 3 39.04 1.84 2.3074 6 3 7 39.05 1.52 2.3069 5 2 9 39.75 10.83 2.2677 6 6 0 39.75 1.48 2.2675 8 0 4 39.77 1.90 2.2668 6 2 8 39.79 6.06 2.2656 0 0 12 40.18 1.23 2.2444 8 3 1 40.18 1.20 2.2441 6 5 5 40.21 1.06 2.2427 3 2 11 41.31 1.70 2.1856 8 3 3 41.31 3.44 2.1854 8 1 5 41.31 2.77 2.1854 7 4 5 41.32 3.35 2.1851 7 2 7 41.33 3.60 2.1847 6 1 9 41.34 2.77 2.1842 4 1 11 42.55 1.03 2.1249 8 4 2 42.55 1.38 2.1245 8 0 6 42.56 1.81 2.1242 7 1 8 43.49 10.21 2.0810 9 2 1 43.50 12.08 2.0804 6 5 7 43.52 12.14 2.0796 4 3 11 44.16 4.28 2.0510 8 4 4 44.19 2.79 2.0496 4 0 12 44.70 1.17 2.0272 6 2 10 45.20 2.16 2.0061 9 3 2 45.21 2.18 2.0058 7 5 6 45.23 2.90 2.0047 4 2 12 46.24 2.44 1.9633 8 0 8 47.24 1.58 1.9242 8 6 0 47.24 1.41 1.9242 7 7 2 47.28 1.39 1.9224 1 1 14 47.74 5.85 1.9052 8 6 2 47.78 2.65 1.9035 2 0 14 48.23 2.87 1.8868 10 2 0 48.25 2.87 1.8863 6 6 8 48.26 3.27 1.8856 4 4 12 48.72 2.16 1.8689 10 2 2 48.74 1.47 1.8684 7 5 8 48.76 1.38 1.8678 5 3 12 50.18 3.65 1.8181 10 2 4 50.19 3.54 1.8177 8 4 8 50.21 3.23 1.8171 6 2 12 50.54 1.08 1.8061 10 3 3 50.57 1.35 1.8049 5 2 13 51.48 3.34 1.7751 9 6 1 51.48 3.21 1.7751 8 7 3 51.53 3.08 1.7736 2 1 15 51.62 1.07 1.7707 8 2 10 53.34 1.61 1.7176 11 2 1 53.35 2.09 1.7171 7 6 9 53.37 2.03 1.7165 5 4 13 53.91 1.67 1.7008 8 8 0 53.96 1.14 1.6992 0 0 16 54.81 1.84 1.6748 11 3 2 54.83 1.02 1.6744 10 0 8 54.83 2.10 1.6744 8 6 8 54.83 1.95 1.6742 9 1 10 54.85 1.81 1.6736 5 3 14 55.27 4.26 1.6620 10 4 6 55.30 2.05 1.6611 6 0 14 55.71 1.02 1.6500 10 6 0 56.60 1.20 1.6261 11 1 6 56.62 1.18 1.6257 9 3 10 56.62 1.29 1.6255 8 2 12 57.48 15.17 1.6034 10 6 4 57.50 1.78 1.6028 6 6 12 57.52 7.55 1.6022 4 0 16 57.91 1.84 1.5925 12 0 2 57.94 2.85 1.5917 7 5 12 58.66 2.09 1.5737 10 7 1 58.67 2.26 1.5737 9 8 3 58.72 1.80 1.5723 2 1 17 58.77 2.42 1.5711 12 2 2 58.79 1.91 1.5706 8 6 10 58.81 1.66 1.5701 6 4 14 59.20 1.10 1.5607 12 0 4 59.23 2.28 1.5600 8 4 12 59.64 1.09 1.5503 11 1 8 59.65 1.59 1.5501 10 2 10 59.66 1.09 1.5499 9 1 12 60.37 2.07 1.5332 11 6 1 60.38 1.99 1.5331 9 8 5 60.43 1.89 1.5319 3 2 17 60.95 1.14 1.5201 4 4 16 61.33 1.62 1.5115 11 3 8 61.36 1.08 1.5109 8 0 14 62.16 1.06 1.4933 12 2 6 62.57 1.34 1.4845 12 4 4 62.58 1.63 1.4843 10 6 8 62.62 1.19 1.4835 6 2 16 64.23 1.99 1.4502 12 0 8 64.24 4.05 1.4499 10 2 12 65.34 2.30 1.4282 12 5 5 65.34 2.66 1.4281 11 6 7 65.39 2.64 1.4272 6 1 17 66.67 1.03 1.4029 10 4 12 68.53 1.56 1.3692 14 1 1 68.56 1.27 1.3687 8 7 13 68.57 1.61 1.3685 7 6 15 70.60 3.20 1.3341 14 2 4 70.62 3.56 1.3338 10 6 12 70.64 3.13 1.3334 8 4 16 72.17 1.17 1.3088 12 0 12 74.47 1.67 1.2741 13 3 10 81.27 1.23 1.1837 10 6 16 82.74 1.85 1.1664 14 2 12 88.62 4.06 1.1036 14 10 4 88.72 1.95 1.1026 4 0 24 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.