Sewardite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141206 Roberts A C, Cooper M A, Hawthorne F C, Criddle A J, Stirling J A R The Canadian Mineralogist 40 (2002) 1191-1198 Sewardite, CaFe2(AsO4)2(OH)2, the Ca-analogue of carminite, from Tsumeb, Namibia: Description and crystal structure Locality: Tsumeb, Namibia _database_code_amcsd 0005788 CELL PARAMETERS: 16.4620 7.4680 12.2120 90.000 90.000 90.000 SPACE GROUP: Cccm ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.25000 1.000 1.461 Ca 0.25000 0.75000 0.00000 1.000 0.797 Fe 0.37896 0.13210 0.13404 1.000 0.442 As 0.04504 0.74470 0.00000 1.000 0.426 As 0.21374 0.00000 0.25000 1.000 0.379 O 0.01440 0.22460 0.11190 1.000 0.395 O 0.08850 0.52900 0.00000 1.000 0.474 O 0.12190 -0.11400 0.00000 1.000 0.947 O 0.15110 0.17770 0.23890 1.000 0.869 O 0.27200 -0.01500 0.13780 1.000 0.395 OH 0.17110 0.23300 0.00000 1.000 0.395 OH 0.42430 0.00000 0.25000 1.000 1.342 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 15 +/- 6 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 18.42829957 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 13.02 16.37 6.8009 1 1 0 14.51 1.02 6.1060 0 0 2 18.09 76.58 4.9040 2 0 2 19.54 11.57 4.5435 1 1 2 20.08 1.63 4.4220 3 1 0 24.86 4.88 3.5814 3 1 2 25.50 52.18 3.4928 1 1 3 26.21 46.47 3.4005 2 2 0 27.22 34.30 3.2758 2 2 1 28.01 100.00 3.1856 0 2 2 29.25 15.07 3.0530 0 0 4 29.65 52.34 3.0126 5 1 0 29.83 53.73 2.9949 3 1 3 30.56 69.63 2.9249 5 1 1 32.14 22.29 2.7852 1 1 4 32.37 1.38 2.7654 4 2 0 33.16 31.08 2.7017 5 1 2 34.36 19.76 2.6097 2 2 3 35.64 55.76 2.5191 4 2 2 35.74 38.08 2.5124 3 1 4 35.88 1.84 2.5026 6 0 2 36.51 1.93 2.4614 1 3 0 36.65 16.29 2.4520 4 0 4 37.13 8.18 2.4216 5 1 3 37.27 3.48 2.4128 1 3 1 39.19 6.83 2.2987 1 1 5 39.47 1.52 2.2829 1 3 2 39.76 2.11 2.2670 3 3 0 40.47 5.55 2.2289 3 3 1 40.81 4.47 2.2110 6 2 0 40.91 5.53 2.2062 7 1 1 41.51 17.29 2.1756 6 2 1 42.14 5.94 2.1444 5 1 4 42.27 11.77 2.1380 3 1 5 42.96 4.09 2.1055 7 1 2 44.00 4.89 2.0577 8 0 0 45.74 3.97 1.9837 2 2 5 45.93 2.92 1.9758 2 0 6 46.33 5.95 1.9599 5 3 1 46.58 4.25 1.9499 1 1 6 46.76 6.99 1.9429 6 2 3 47.45 2.91 1.9162 1 3 4 47.95 10.19 1.8972 5 1 5 48.19 5.64 1.8883 5 3 2 48.78 5.56 1.8670 0 4 0 49.29 2.91 1.8489 3 1 6 49.99 1.54 1.8244 4 0 6 50.12 4.41 1.8201 3 3 4 51.11 12.18 1.7871 0 2 6 51.19 21.20 1.7846 5 3 3 52.44 6.86 1.7448 2 4 2 52.98 1.89 1.7285 8 2 2 53.72 11.56 1.7063 8 0 4 53.73 3.45 1.7059 9 1 2 53.93 28.05 1.7002 4 4 0 54.40 4.93 1.6865 5 1 6 55.18 30.00 1.6646 5 3 4 55.85 2.37 1.6462 7 3 2 56.11 7.01 1.6392 4 2 6 56.11 1.36 1.6391 6 2 5 56.28 1.41 1.6347 6 0 6 56.52 8.86 1.6283 9 1 3 57.90 21.68 1.5928 0 4 4 58.03 4.66 1.5894 10 0 2 58.56 5.97 1.5761 7 3 3 59.56 7.00 1.5522 2 2 7 60.05 10.69 1.5407 5 3 5 60.27 15.52 1.5355 9 1 4 60.67 20.98 1.5265 0 0 8 61.41 9.15 1.5097 5 1 7 61.52 1.20 1.5073 7 1 6 61.57 6.65 1.5063 10 2 0 62.08 3.02 1.4950 10 2 1 62.24 8.03 1.4916 7 3 4 62.43 1.14 1.4875 1 5 0 62.95 3.06 1.4766 1 5 1 63.07 4.30 1.4740 9 3 0 63.58 2.43 1.4634 9 3 1 63.90 1.77 1.4569 11 1 1 64.29 1.21 1.4490 10 0 4 64.47 1.51 1.4452 1 5 2 64.68 1.01 1.4412 3 5 0 64.90 4.03 1.4367 9 1 5 65.10 6.09 1.4328 9 3 2 65.18 2.77 1.4312 3 5 1 65.59 1.25 1.4233 1 3 7 65.69 4.47 1.4213 5 3 6 66.15 1.61 1.4127 10 2 3 66.80 3.00 1.4005 7 3 5 67.23 4.86 1.3926 2 2 8 67.77 3.76 1.3827 8 4 0 67.78 2.23 1.3826 3 3 7 67.90 1.42 1.3804 11 1 3 68.06 1.09 1.3775 6 4 4 68.09 3.09 1.3771 7 1 7 68.38 2.70 1.3718 12 0 0 68.51 5.40 1.3696 6 2 7 68.97 6.90 1.3617 5 1 8 69.24 1.52 1.3570 2 4 6 69.54 1.57 1.3518 5 5 1 69.60 13.73 1.3508 10 2 4 69.69 1.28 1.3493 8 2 6 70.34 4.01 1.3384 9 1 6 71.00 1.45 1.3276 5 5 2 71.31 3.87 1.3225 11 1 4 72.06 1.05 1.3106 5 3 7 72.16 2.88 1.3090 7 3 6 73.39 6.51 1.2901 5 5 3 74.07 2.29 1.2799 10 0 6 75.45 2.75 1.2600 12 2 2 76.70 5.68 1.2425 5 5 4 77.09 3.11 1.2372 5 1 9 77.57 1.81 1.2307 2 6 0 78.04 2.66 1.2245 2 6 1 78.41 6.20 1.2196 0 6 2 79.13 5.33 1.2103 10 4 2 79.31 1.87 1.2080 2 0 10 79.60 2.63 1.2044 7 5 3 80.45 1.85 1.1938 9 3 6 80.89 3.64 1.1883 5 5 5 81.44 1.97 1.1818 0 4 8 82.49 1.65 1.1693 4 6 2 82.83 1.67 1.1653 7 5 4 83.24 4.40 1.1607 0 2 10 83.57 1.24 1.1569 9 5 0 83.77 3.59 1.1546 14 0 2 84.03 1.13 1.1517 9 5 1 84.76 1.01 1.1437 8 4 6 85.09 1.91 1.1401 10 2 7 85.41 1.26 1.1367 9 5 2 85.49 9.95 1.1359 4 4 8 85.86 1.56 1.1319 1 5 7 85.87 2.01 1.1318 5 1 10 85.95 2.00 1.1309 5 5 6 86.16 1.03 1.1287 13 3 0 86.42 1.48 1.1259 9 3 7 86.71 1.03 1.1230 11 1 7 86.84 2.68 1.1216 14 2 0 86.96 1.35 1.1203 7 5 5 86.97 1.33 1.1203 5 3 9 87.28 4.06 1.1171 4 2 10 87.30 1.25 1.1169 14 2 1 87.87 1.59 1.1111 3 5 7 89.43 1.48 1.0957 1 1 11 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.