Ludlockite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100176 Cooper M A, Hawthorne F C The Canadian Mineralogist 34 (1996) 79-89 The crystal structure of ludlockite, PbFe4As10O22, the mineral with pentameric arsenite groups and orange hair _database_code_amcsd 0005479 CELL PARAMETERS: 10.4280 12.0860 18.3830 102.040 100.330 90.330 SPACE GROUP: A-1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.24520 0.25922 0.74729 1.000 2.025 Fe 0.48400 0.52300 0.26270 1.000 0.804 Fe 0.25030 0.58270 0.74750 1.000 0.754 Fe 0.01940 0.51440 0.24130 1.000 0.824 Fe 0.25210 0.34600 0.25320 1.000 0.868 As 0.17160 0.61920 0.92339 1.000 0.916 As 0.23720 0.49780 0.12130 1.000 0.963 As 0.43700 0.50370 0.90356 1.000 0.989 As 0.49030 0.26000 0.13975 1.000 0.870 As 0.03270 0.38080 0.90857 1.000 1.196 As 0.45860 0.77180 0.09138 1.000 1.229 As 0.05510 0.41560 0.59003 1.000 0.987 As 0.33260 0.50320 0.57116 1.000 1.028 As 0.00320 0.82150 0.85918 1.000 0.827 As 0.26860 0.58700 0.38155 1.000 1.027 O 0.13100 0.59010 0.82150 1.000 1.111 O 0.34930 0.48620 0.32120 1.000 0.764 O 0.15620 0.19940 0.19760 1.000 0.851 O 0.36760 0.54150 0.67200 1.000 1.072 O 0.11620 0.45540 0.69110 1.000 1.047 O 0.09050 0.38850 0.30380 1.000 0.987 O 0.41100 0.35970 0.20020 1.000 0.913 O 0.34700 0.72970 0.80590 1.000 0.994 O 0.37900 0.48920 0.80510 1.000 1.093 O 0.20670 0.89450 0.06020 1.000 1.239 O 0.14680 0.62360 0.31220 1.000 1.174 O 0.44080 0.32790 0.68510 1.000 1.465 O 0.28670 0.51130 0.93510 1.000 1.366 O 0.36310 0.21710 0.88600 1.000 1.701 O 0.04390 0.36680 0.81230 1.000 1.824 O 0.04190 0.53460 0.93900 1.000 1.298 O 0.45110 0.90140 0.05380 1.000 1.321 O 0.47830 0.65210 0.92420 1.000 1.378 O 0.15460 0.43980 0.18540 1.000 0.986 O 0.14400 0.62480 0.11080 1.000 1.608 O 0.35770 0.58580 0.19110 1.000 1.075 O 0.03260 0.55540 0.57520 1.000 1.477 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 10 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 33.59820561 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.07 16.93 10.9552 0 -1 1 9.86 5.62 8.9740 0 1 1 10.01 100.00 8.8348 0 0 2 11.39 1.91 7.7719 -1 -1 1 12.25 2.05 7.2263 1 -1 1 15.01 6.89 5.9041 0 2 0 16.35 2.80 5.4219 -1 -1 3 16.99 6.22 5.2182 -1 2 0 17.80 5.73 4.9841 -1 -2 2 18.34 8.69 4.8371 -2 0 2 18.57 4.88 4.7771 -2 -1 1 18.77 3.70 4.7264 1 -1 3 18.81 7.54 4.7172 -2 1 1 18.92 3.57 4.6910 1 -2 2 19.65 2.04 4.5171 2 -1 1 19.79 16.29 4.4870 0 2 2 20.10 4.19 4.4174 0 0 4 21.03 2.15 4.2235 2 1 1 21.25 4.18 4.1811 -2 -1 3 21.49 1.73 4.1344 1 1 3 21.59 8.98 4.1152 2 0 2 22.42 9.59 3.9655 0 -2 4 22.63 5.64 3.9299 1 2 2 22.93 1.04 3.8780 -2 1 3 24.05 18.11 3.7006 -2 0 4 24.19 2.36 3.6791 0 3 1 24.37 3.43 3.6517 0 -3 3 24.64 4.77 3.6131 2 -2 2 24.64 12.41 3.6124 -2 2 2 24.71 3.17 3.6030 0 -1 5 24.72 4.20 3.6014 -1 -1 5 24.98 2.55 3.5646 2 -1 3 25.15 5.24 3.5403 1 -2 4 26.49 21.34 3.3646 -2 -2 4 26.50 1.51 3.3633 1 -3 3 26.71 5.51 3.3377 -3 1 1 26.76 9.98 3.3310 -3 -1 1 27.33 1.58 3.2630 2 1 3 27.64 6.14 3.2274 1 -1 5 27.64 2.70 3.2268 -1 1 5 27.67 1.54 3.2239 -2 -1 5 27.85 7.85 3.2033 0 1 5 28.06 20.32 3.1803 2 2 2 28.12 12.19 3.1729 2 -3 1 28.14 2.92 3.1713 -3 -1 3 28.23 10.85 3.1611 -2 -3 1 29.02 5.22 3.0767 2 0 4 29.13 1.09 3.0651 3 1 1 29.25 11.22 3.0537 -3 1 3 29.80 7.54 2.9985 0 -4 2 29.80 2.39 2.9984 -3 -2 2 29.87 12.28 2.9913 0 3 3 30.03 1.16 2.9757 -1 3 3 30.13 1.90 2.9660 -2 1 5 30.17 10.36 2.9620 0 -3 5 30.28 5.50 2.9521 0 4 0 30.31 19.82 2.9486 2 -2 4 30.32 16.01 2.9478 -2 2 4 30.35 32.88 2.9449 0 0 6 30.38 1.13 2.9420 -1 -3 5 30.70 5.52 2.9122 1 1 5 30.80 6.56 2.9028 -3 2 2 30.82 7.63 2.9010 3 2 0 30.91 1.17 2.8930 0 -2 6 31.04 15.60 2.8809 2 3 1 31.09 10.44 2.8765 2 -3 3 31.15 3.27 2.8712 -1 4 0 31.22 21.65 2.8647 1 -4 2 31.87 6.03 2.8083 3 -2 2 31.92 19.41 2.8035 1 4 0 32.18 2.24 2.7814 -3 -2 4 32.23 4.23 2.7776 1 3 3 32.46 3.88 2.7580 1 -3 5 32.49 9.77 2.7558 3 -1 3 32.68 6.85 2.7404 -2 3 3 32.83 8.18 2.7281 -3 -1 5 33.04 12.89 2.7110 -2 -2 6 33.05 7.23 2.7104 -2 -3 5 33.24 5.21 2.6954 -1 -4 4 34.31 1.75 2.6137 -1 4 2 34.51 4.58 2.5992 1 -4 4 34.55 3.61 2.5960 3 1 3 34.60 4.12 2.5921 -4 0 2 34.72 3.53 2.5836 0 -1 7 34.78 2.51 2.5791 -3 1 5 35.02 15.59 2.5622 4 0 0 35.18 1.90 2.5513 -4 1 1 35.18 8.62 2.5513 2 2 4 35.39 2.30 2.5361 -4 -1 1 36.04 1.31 2.4921 -2 -4 4 36.99 1.26 2.4304 3 -2 4 37.18 2.51 2.4185 -4 0 4 37.32 2.47 2.4092 0 -5 1 37.34 4.18 2.4083 -3 3 3 37.40 1.85 2.4048 -1 1 7 37.64 3.11 2.3899 -4 2 0 37.66 3.23 2.3887 0 3 5 37.66 5.73 2.3885 -4 -2 2 37.71 2.47 2.3853 -3 -3 5 37.90 1.64 2.3737 0 -5 3 37.94 1.90 2.3712 2 0 6 38.01 2.44 2.3675 0 1 7 38.03 3.22 2.3663 0 -3 7 38.08 4.34 2.3632 2 -2 6 38.09 2.69 2.3626 -2 2 6 38.16 2.05 2.3586 -4 2 2 38.32 3.62 2.3486 -1 -4 6 38.34 2.39 2.3476 4 0 2 39.11 2.48 2.3032 -2 3 5 39.44 1.27 2.2849 -3 4 0 39.55 1.99 2.2787 -2 -3 7 39.56 2.06 2.2780 0 5 1 39.65 1.46 2.2729 -3 -4 2 40.03 5.05 2.2526 -1 4 4 40.04 1.00 2.2519 1 3 5 40.36 1.30 2.2347 3 -4 2 40.86 1.69 2.2087 0 0 8 41.07 3.79 2.1978 2 -5 1 41.20 1.61 2.1910 0 -5 5 41.42 1.78 2.1798 -2 0 8 41.45 7.32 2.1783 -2 -5 3 42.27 5.06 2.1383 -4 0 6 42.33 1.52 2.1354 -2 5 1 42.59 1.05 2.1229 4 1 3 43.47 6.55 2.0819 -4 3 3 43.83 6.55 2.0653 -4 -3 5 44.20 2.14 2.0491 2 3 5 44.45 2.19 2.0380 2 -3 7 44.66 2.41 2.0291 4 -3 3 44.70 1.75 2.0275 4 3 1 45.16 1.48 2.0079 -4 -1 7 45.40 1.28 1.9978 -1 -4 8 45.45 2.76 1.9956 -2 -1 9 45.76 1.65 1.9827 0 -4 8 46.03 1.06 1.9718 -2 5 3 46.21 1.61 1.9645 -4 -4 2 46.23 1.10 1.9638 -5 2 0 46.28 1.31 1.9616 -5 2 2 46.74 1.06 1.9435 0 -5 7 46.89 1.70 1.9376 0 2 8 46.97 3.08 1.9347 4 -1 5 47.04 2.21 1.9317 4 -4 2 47.07 1.39 1.9308 -5 -2 4 47.61 1.20 1.9100 5 2 0 47.72 1.06 1.9057 1 -1 9 47.90 1.60 1.8992 1 -4 8 48.05 1.45 1.8934 4 4 0 48.07 1.22 1.8930 0 4 6 48.50 3.69 1.8770 2 -6 2 48.54 1.02 1.8754 5 -2 2 48.60 3.27 1.8735 -2 1 9 48.63 3.41 1.8721 -2 -6 2 49.09 1.61 1.8557 1 3 7 49.25 5.47 1.8503 -4 0 8 49.37 2.57 1.8458 4 1 5 49.42 1.11 1.8442 -4 -2 8 49.46 2.86 1.8428 1 -3 9 49.54 1.50 1.8401 3 2 6 49.73 1.85 1.8336 4 3 3 49.79 1.39 1.8313 4 -3 5 50.01 1.16 1.8240 -3 3 7 50.29 1.46 1.8143 1 4 6 50.49 1.14 1.8076 -1 5 5 50.67 1.39 1.8015 0 -2 10 50.88 2.18 1.7948 0 5 5 51.14 1.21 1.7863 -3 1 9 51.14 1.17 1.7861 3 -5 5 51.41 3.66 1.7773 4 0 6 51.47 1.50 1.7754 1 -6 6 51.50 2.48 1.7744 -2 0 10 51.53 1.97 1.7735 4 -5 1 51.77 1.23 1.7658 -2 5 5 51.84 2.00 1.7636 2 -1 9 52.62 1.10 1.7394 -3 6 0 52.68 1.73 1.7374 -4 -5 1 53.00 1.65 1.7278 -3 -6 4 53.04 2.31 1.7266 2 3 7 53.35 1.23 1.7171 2 -3 9 53.38 1.30 1.7164 4 -5 3 53.93 1.47 1.7002 -1 -7 3 53.99 1.13 1.6983 1 -7 1 54.00 1.56 1.6980 0 -5 9 54.55 1.12 1.6823 0 -4 10 54.67 1.58 1.6788 5 -4 2 54.74 1.33 1.6769 -3 6 2 54.74 3.27 1.6769 -2 -5 9 55.01 1.06 1.6693 6 -1 1 55.10 2.13 1.6667 0 -7 5 55.21 1.72 1.6638 2 1 9 55.63 1.84 1.6523 -6 -2 4 55.73 1.02 1.6494 5 4 0 55.84 2.48 1.6464 0 7 1 56.04 1.27 1.6410 -2 6 4 56.33 1.11 1.6334 -4 -5 7 56.43 2.26 1.6307 -2 3 9 56.53 1.78 1.6280 2 -7 3 56.71 1.28 1.6233 -2 -6 8 56.76 3.14 1.6220 3 -4 8 56.85 4.81 1.6197 -6 2 4 56.94 2.23 1.6172 -2 -3 11 57.13 1.59 1.6123 -2 -7 1 57.30 1.12 1.6080 -3 -4 10 57.64 1.07 1.5991 -6 3 1 57.65 3.40 1.5991 -4 0 10 57.69 1.48 1.5979 6 -2 2 57.79 1.26 1.5954 -3 -1 11 58.18 3.72 1.5856 -6 -2 6 58.22 1.05 1.5847 -5 -1 9 58.61 1.29 1.5750 -3 3 9 58.72 1.74 1.5724 -6 3 3 58.93 1.20 1.5672 -4 5 5 58.98 1.88 1.5661 0 5 7 59.07 2.01 1.5638 -6 -3 5 59.08 1.08 1.5637 3 -6 6 59.15 1.42 1.5620 -2 5 7 59.19 1.81 1.5611 3 4 6 60.09 1.60 1.5398 2 6 4 60.15 5.37 1.5384 4 0 8 60.40 2.11 1.5325 6 2 2 60.41 1.12 1.5325 3 -7 3 60.49 1.65 1.5305 2 -6 8 60.59 1.90 1.5282 -2 -7 7 60.97 1.59 1.5197 -2 -2 12 61.16 1.03 1.5154 -3 -7 1 61.40 2.35 1.5099 -2 7 3 61.59 1.45 1.5057 6 -3 3 61.68 2.84 1.5038 6 3 1 62.00 1.60 1.4968 6 -2 4 62.27 1.13 1.4909 1 1 11 62.27 1.21 1.4909 -6 0 8 62.95 1.06 1.4764 -7 -1 3 62.97 2.18 1.4760 0 8 0 63.10 1.31 1.4734 -7 1 3 63.14 1.51 1.4725 0 0 12 63.50 1.08 1.4650 -1 -4 12 64.28 2.43 1.4490 0 -8 6 64.56 1.38 1.4435 -5 -6 4 65.49 1.12 1.4252 -4 7 1 66.38 1.04 1.4082 -5 -4 10 66.44 2.72 1.4072 6 -5 1 66.50 2.15 1.4061 -6 -5 3 66.68 1.21 1.4026 -2 3 11 67.51 1.06 1.3874 0 3 11 67.92 1.19 1.3800 -2 2 12 68.00 1.06 1.3786 0 -3 13 68.37 1.17 1.3720 -3 3 11 68.58 1.67 1.3684 7 -1 3 69.29 1.18 1.3560 -5 -6 8 70.01 1.19 1.3439 1 3 11 70.08 1.77 1.3428 0 -9 3 71.24 1.42 1.3236 -5 7 1 71.55 1.35 1.3187 -1 -9 5 72.59 2.93 1.3024 -8 0 2 79.21 1.50 1.2093 -8 0 8 86.69 1.33 1.1231 -2 0 16 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.