Orlandiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100122 Demartin F, Gramaccioli C M, Pilati T The Canadian Mineralogist 41 (2003) 1147-1153 The crystal structure of orlandiite, Pb3Cl4(SeO3).H2O, a complex case of twinning and disorder _database_code_amcsd 0005881 CELL PARAMETERS: 8.1510 8.4480 9.2180 62.800 71.080 75.140 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Pb 0.56890 0.60620 0.75530 0.750 3.032 Pb 0.56890 0.10480 0.75430 0.250 4.335 Se 0.49040 0.86850 0.38600 0.375 0.908 Se 0.49260 0.75320 0.38500 0.375 1.011 Se 0.50420 0.64130 0.61780 0.125 1.998 Se 0.51280 0.74430 0.61670 0.125 1.721 Pb 0.11376 -0.00862 0.71741 1.000 1.879 Pb 0.12075 0.48200 0.71678 1.000 1.950 Cl 0.19243 0.09558 0.96161 1.000 1.982 Cl 0.19225 0.60008 0.95409 1.000 1.753 Cl -0.13721 0.33192 0.65464 1.000 1.871 Cl 0.13242 0.16944 0.34662 1.000 1.745 Wa 0.49920 0.75550 0.99670 1.000 5.274 O 0.67100 0.74150 0.43320 1.000 2.858 O 0.57420 0.06380 0.33430 0.500 2.108 O 0.56570 0.56530 0.33470 0.500 0.932 O 0.36850 0.81440 0.57990 0.500 1.887 O 0.36610 0.67070 0.57960 0.500 2.219 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 7 +/- 6 +/- 7 MAX. ABS. INTENSITY / VOLUME**2: 44.12301311 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.12 33.70 7.9574 0 0 1 11.57 5.46 7.6465 1 0 0 11.88 7.40 7.4513 0 1 0 12.52 2.61 7.0696 0 1 1 13.91 9.11 6.3654 1 1 1 14.00 35.09 6.3270 1 0 1 17.66 7.46 5.0233 -1 1 0 17.92 22.03 4.9501 -1 0 1 21.81 5.13 4.0742 0 2 1 21.84 5.30 4.0689 1 2 1 22.34 100.00 3.9787 0 0 2 22.41 3.45 3.9666 2 1 1 22.57 13.09 3.9392 1 0 2 23.21 1.10 3.8320 -1 -1 1 23.26 57.70 3.8243 2 0 1 23.27 16.22 3.8233 2 0 0 23.88 43.60 3.7257 0 2 0 23.92 44.51 3.7197 1 2 2 25.19 32.76 3.5348 0 2 2 25.21 33.75 3.5330 1 2 0 26.90 1.72 3.3142 -1 1 2 27.39 75.88 3.2565 -1 2 1 27.46 74.45 3.2485 2 2 1 27.65 1.44 3.2257 -1 0 2 27.96 19.76 3.1915 -1 2 0 28.04 19.93 3.1827 2 2 2 28.21 11.19 3.1635 2 0 2 28.23 74.12 3.1617 -2 0 1 29.30 3.84 3.0485 1 1 3 29.46 3.39 3.0321 0 -1 2 30.25 3.74 2.9545 1 -1 2 30.37 2.34 2.9434 0 -2 1 30.41 2.49 2.9395 1 2 3 30.81 1.73 2.9018 0 1 3 31.24 6.70 2.8630 -1 2 2 31.29 6.43 2.8584 2 2 0 32.31 1.04 2.7711 1 3 2 32.36 2.53 2.7666 2 1 3 32.46 2.09 2.7586 0 2 3 32.46 1.99 2.7586 -1 -2 1 32.74 41.94 2.7354 1 -2 1 32.82 40.79 2.7291 2 2 3 32.97 1.32 2.7167 1 0 3 33.18 1.19 2.6998 -1 -1 2 33.79 24.34 2.6525 0 0 3 34.26 2.56 2.6174 3 0 1 35.00 1.07 2.5637 2 3 2 35.21 30.19 2.5488 3 0 0 35.28 1.15 2.5437 2 -1 2 35.75 4.84 2.5117 -2 2 0 35.85 5.11 2.5049 3 2 2 36.22 12.99 2.4803 -2 2 1 36.27 21.79 2.4765 2 0 3 36.30 2.45 2.4750 -2 0 2 36.31 13.33 2.4744 3 2 1 37.02 1.08 2.4282 3 0 2 37.64 1.55 2.3900 -1 3 1 38.32 38.47 2.3486 -1 2 3 38.36 38.48 2.3466 -2 -2 1 38.51 6.72 2.3377 -1 0 3 38.85 9.73 2.3183 2 -2 1 38.95 9.87 2.3125 3 2 3 39.04 1.33 2.3069 3 1 3 39.31 24.41 2.2918 0 -2 2 39.35 24.68 2.2895 1 2 4 39.41 1.33 2.2862 3 -1 1 40.41 4.22 2.2322 1 -2 2 40.48 4.21 2.2283 2 2 4 41.82 7.16 2.1602 -1 -2 2 41.82 6.83 2.1598 0 2 4 42.82 42.55 2.1120 1 4 2 42.88 12.32 2.1090 3 0 3 43.27 1.63 2.0908 3 -1 2 44.20 5.76 2.0493 1 0 4 44.47 1.29 2.0371 0 4 2 44.53 1.46 2.0345 2 4 2 44.57 1.02 2.0327 1 -3 1 44.88 5.18 2.0194 2 -2 2 44.95 1.15 2.0168 4 1 2 44.98 5.35 2.0153 3 2 4 45.60 7.53 1.9893 0 0 4 45.64 11.11 1.9879 -3 2 0 45.75 10.95 1.9833 4 2 2 46.08 6.68 1.9696 2 0 4 46.08 7.18 1.9696 4 0 1 46.11 14.54 1.9686 -2 0 3 46.73 6.76 1.9441 -3 0 2 46.74 3.11 1.9434 0 4 3 46.76 5.27 1.9425 -3 2 1 46.79 2.81 1.9417 2 4 1 46.80 2.77 1.9412 -2 2 3 46.86 2.95 1.9389 -3 -2 1 46.87 5.30 1.9385 4 2 1 47.12 1.07 1.9288 -1 1 4 47.43 2.11 1.9168 -1 2 4 47.45 2.09 1.9160 -2 -2 2 47.48 4.23 1.9149 3 -2 1 47.55 6.23 1.9122 4 0 2 47.57 8.21 1.9116 4 0 0 47.59 4.23 1.9106 4 2 3 48.81 11.51 1.8660 1 4 0 48.83 11.27 1.8650 1 4 4 48.89 1.22 1.8628 0 4 0 48.98 1.28 1.8599 2 4 4 49.23 8.40 1.8510 -1 4 1 49.35 8.58 1.8466 3 4 3 49.68 2.46 1.8351 0 -2 3 49.72 2.54 1.8337 1 2 5 50.71 10.59 1.8003 -3 2 2 50.80 10.59 1.7973 4 2 0 51.78 8.43 1.7656 4 0 3 52.00 2.08 1.7586 -1 4 0 52.03 9.51 1.7577 -1 4 3 52.05 2.89 1.7570 3 -2 2 52.12 9.77 1.7547 3 4 1 52.13 2.14 1.7544 3 4 4 52.16 2.85 1.7535 4 2 4 53.08 1.43 1.7253 2 -2 3 53.17 1.44 1.7226 3 2 5 55.45 1.74 1.6571 -2 2 4 55.49 1.69 1.6559 -3 -2 2 55.61 3.62 1.6527 -1 -4 1 55.65 3.62 1.6517 1 4 5 56.12 1.04 1.6388 1 0 5 56.52 4.78 1.6283 -2 4 2 56.67 4.57 1.6242 4 4 2 56.90 2.47 1.6183 -4 2 0 57.02 2.56 1.6152 5 2 2 57.08 6.10 1.6136 2 0 5 57.11 1.38 1.6129 -2 0 4 57.27 5.19 1.6087 1 -4 1 57.40 5.14 1.6052 3 4 5 57.93 3.27 1.5919 -1 2 5 57.94 3.29 1.5915 -2 -2 3 57.95 1.16 1.5915 0 0 5 58.34 2.81 1.5818 4 0 4 58.37 6.43 1.5809 -4 0 2 58.90 1.72 1.5680 3 -2 3 58.93 2.47 1.5673 0 4 5 58.94 2.39 1.5670 -2 -4 1 59.01 1.73 1.5653 4 2 5 59.28 1.99 1.5587 5 0 2 60.54 1.92 1.5293 5 0 0 60.70 1.99 1.5258 1 -2 4 60.76 1.97 1.5243 2 2 6 61.13 4.14 1.5160 0 -2 4 61.17 4.11 1.5151 1 2 6 61.27 1.26 1.5130 4 -2 2 61.39 1.27 1.5102 5 2 4 62.12 2.74 1.4943 2 -4 1 62.30 2.78 1.4904 4 4 5 62.40 5.79 1.4882 -1 0 5 62.91 4.41 1.4772 2 -2 4 63.00 4.48 1.4754 3 2 6 63.18 1.19 1.4717 0 -4 2 63.27 1.20 1.4697 2 4 6 64.31 3.03 1.4486 -1 -4 2 64.35 2.92 1.4476 1 4 6 64.62 2.13 1.4424 -3 4 1 64.65 2.45 1.4418 1 -4 2 64.71 3.24 1.4406 -1 4 5 64.76 3.39 1.4394 -3 -4 1 64.78 2.49 1.4391 3 4 6 64.79 4.27 1.4390 -5 0 1 64.81 2.22 1.4385 5 4 3 65.17 2.10 1.4315 -2 4 4 65.29 2.04 1.4292 4 4 0 65.35 7.02 1.4280 -3 2 4 65.41 7.07 1.4268 -4 -2 2 65.79 2.04 1.4195 -3 4 0 65.81 3.12 1.4191 -3 4 2 66.00 2.08 1.4155 5 4 4 66.00 3.22 1.4155 5 4 2 66.19 1.89 1.4120 -3 0 4 66.82 4.65 1.4001 4 0 5 66.94 3.04 1.3979 4 -2 3 67.06 3.11 1.3956 5 2 5 67.56 2.82 1.3865 1 6 2 67.61 2.99 1.3856 2 6 4 69.16 2.74 1.3584 2 0 6 69.18 2.33 1.3581 0 6 3 69.19 1.77 1.3578 -2 0 5 69.27 3.39 1.3564 3 -4 1 69.28 2.24 1.3563 3 6 3 69.36 2.01 1.3548 -5 2 0 69.48 3.48 1.3528 5 4 5 69.49 2.04 1.3526 6 2 2 69.64 1.27 1.3501 5 -2 1 69.77 1.27 1.3479 6 2 3 71.37 2.34 1.3216 -5 2 1 71.49 2.35 1.3196 6 2 1 71.90 1.12 1.3131 3 0 6 72.01 2.78 1.3115 0 6 1 72.14 2.62 1.3094 3 6 5 72.18 1.81 1.3087 6 0 2 72.19 2.37 1.3086 5 -2 2 72.33 2.41 1.3064 6 2 4 73.67 3.81 1.2858 0 -2 5 73.72 3.83 1.2852 1 2 7 73.85 1.79 1.2832 1 -4 3 73.99 1.74 1.2811 3 4 7 74.05 1.68 1.2802 -1 6 3 74.22 1.80 1.2778 4 6 3 74.42 1.16 1.2748 6 0 3 74.98 2.23 1.2667 -3 4 4 75.13 2.35 1.2645 5 4 0 75.41 3.29 1.2605 0 6 5 75.47 3.27 1.2596 3 6 1 75.59 1.34 1.2580 -5 2 2 75.67 1.13 1.2568 -1 0 6 75.70 1.36 1.2563 6 2 0 75.90 1.04 1.2536 4 6 5 76.04 2.59 1.2516 1 6 0 76.12 2.65 1.2505 2 6 6 78.05 1.53 1.2243 3 -2 5 78.16 1.53 1.2229 4 2 7 78.64 1.80 1.2166 -2 -4 3 78.65 1.79 1.2165 0 4 7 78.84 2.09 1.2141 6 0 4 79.53 2.03 1.2052 -5 0 3 80.35 1.61 1.1950 -2 6 2 80.72 1.42 1.1904 -4 4 3 80.93 1.38 1.1879 6 4 1 81.91 1.74 1.1762 -5 2 3 82.01 1.77 1.1749 -6 -2 1 82.06 1.17 1.1743 -2 4 6 82.15 1.16 1.1733 -4 -4 2 82.58 1.69 1.1682 3 -4 3 82.69 1.21 1.1670 -1 2 7 82.69 1.23 1.1670 -2 -2 5 82.81 1.70 1.1657 5 4 7 83.74 2.23 1.1551 5 -2 4 83.88 2.22 1.1535 6 2 6 84.17 1.06 1.1502 -2 6 4 84.20 1.22 1.1499 4 -2 5 84.33 1.25 1.1485 5 2 7 84.80 1.22 1.1433 1 -4 4 84.89 1.16 1.1423 -1 4 7 84.92 1.22 1.1420 -3 -4 3 85.66 1.12 1.1340 -6 2 1 87.02 1.12 1.1197 2 -2 6 87.09 1.30 1.1191 -3 2 6 87.14 1.32 1.1186 -4 -2 4 88.95 1.95 1.1004 4 0 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.