Mottramite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120112 Permer L, Laligant Y, Ferey G European Journal of Solid State and Inorganic Chemistry 30 (1993) 383-392 Crystal structure of (Pb2.8Fe1.2)Cu4O1.6(VO4)4(OH)2; structural relationships with mineral gamagarite _cod_database_code 1000426 _database_code_amcsd 0012569 CELL PARAMETERS: 7.4930 5.8830 9.6520 90.000 90.000 90.000 SPACE GROUP: Pnma ATOM X Y Z OCCUPANCY ISO(B) Fe 0.37670 0.25000 0.17880 0.280 0.963 Pb 0.37670 0.25000 0.17880 0.720 0.963 V 0.86130 0.25000 0.67100 1.000 0.816 Cu 0.00000 0.00000 0.00000 1.000 0.895 O 0.17600 0.25000 0.94800 1.000 1.448 O 0.54000 0.25000 -0.07100 1.000 1.526 O 0.36900 0.48800 0.72900 1.000 1.500 O 0.85600 0.25000 0.06600 0.900 1.132 H 0.74000 0.25000 0.00000 0.500 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 5 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 58.46786791 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 17.66 57.87 5.0234 0 1 1 18.38 10.81 4.8260 0 0 2 21.29 41.17 4.1725 1 1 1 21.91 9.24 4.0573 1 0 2 23.75 6.88 3.7465 2 0 0 25.50 19.68 3.4926 2 0 1 26.69 12.06 3.3400 1 1 2 28.24 100.00 3.1601 2 1 0 30.20 10.16 2.9594 2 0 2 30.23 84.71 2.9563 1 0 3 30.39 24.46 2.9415 0 2 0 31.70 3.62 2.8228 0 1 3 33.91 52.82 2.6437 2 1 2 33.94 59.71 2.6416 1 1 3 34.04 52.11 2.6341 1 2 1 35.75 21.75 2.5117 0 2 2 37.18 10.23 2.4180 3 0 1 37.78 2.85 2.3815 1 2 2 38.93 4.81 2.3136 2 2 0 39.22 11.00 2.2968 1 0 4 40.08 37.60 2.2499 2 2 1 40.33 3.68 2.2365 3 1 1 40.67 5.67 2.2182 3 0 2 42.24 15.43 2.1396 1 1 4 43.37 6.67 2.0863 2 2 2 43.40 10.52 2.0852 1 2 3 43.61 4.91 2.0756 3 1 2 44.67 2.53 2.0286 2 0 4 46.00 4.46 1.9729 3 0 3 47.30 5.86 1.9217 0 3 1 47.40 3.22 1.9178 2 1 4 48.60 7.49 1.8733 4 0 0 48.68 20.06 1.8705 3 1 3 48.82 10.16 1.8656 0 2 4 48.93 4.19 1.8615 1 3 1 49.71 2.74 1.8342 0 1 5 50.41 6.42 1.8103 1 2 4 51.28 11.13 1.7816 1 1 5 51.61 4.28 1.7711 3 2 2 51.78 2.14 1.7656 1 3 2 52.11 9.69 1.7552 4 1 1 52.39 17.31 1.7463 4 0 2 52.68 14.78 1.7374 2 3 0 52.75 3.47 1.7354 3 0 4 53.39 1.23 1.7160 2 0 5 54.98 2.91 1.6700 2 2 4 55.18 2.45 1.6645 3 1 4 56.13 33.73 1.6385 3 2 3 56.28 9.58 1.6347 2 3 2 56.30 12.89 1.6342 1 3 3 57.27 6.62 1.6087 0 0 6 58.41 17.36 1.5801 4 2 0 58.50 17.67 1.5777 1 2 5 60.63 7.39 1.5274 3 0 5 60.82 1.14 1.5231 3 3 1 62.10 2.93 1.4947 3 2 4 62.25 4.11 1.4914 1 3 4 62.74 3.35 1.4809 5 0 1 62.80 1.95 1.4797 4 0 4 62.86 5.48 1.4784 3 1 5 63.22 11.24 1.4707 0 4 0 63.30 1.42 1.4692 3 3 2 64.94 2.12 1.4361 5 1 1 65.06 13.35 1.4336 2 1 6 66.22 2.52 1.4114 0 2 6 66.29 1.26 1.4099 2 3 4 67.32 6.85 1.3908 3 3 3 67.33 2.01 1.3906 5 1 2 69.32 1.41 1.3555 3 2 5 69.33 2.78 1.3555 2 4 1 69.47 4.14 1.3531 1 3 5 70.09 1.93 1.3425 0 1 7 70.16 4.13 1.3414 4 3 1 71.24 5.70 1.3236 5 1 3 71.42 1.47 1.3208 2 2 6 71.65 1.17 1.3171 2 4 2 71.67 11.07 1.3168 1 4 3 72.77 1.02 1.2996 3 3 4 73.13 2.58 1.2940 2 0 7 74.54 1.27 1.2731 5 0 4 75.69 2.38 1.2566 3 4 1 76.57 2.68 1.2443 5 1 4 76.99 2.22 1.2386 1 4 4 77.38 8.25 1.2333 5 2 3 77.94 1.35 1.2258 3 4 2 78.26 5.11 1.2216 6 1 0 78.35 1.17 1.2204 4 0 6 79.38 1.15 1.2071 3 0 7 79.55 2.58 1.2050 3 3 5 81.21 2.57 1.1845 2 2 7 81.23 2.22 1.1843 6 1 2 81.27 2.39 1.1838 5 0 5 81.55 6.65 1.1804 2 3 6 81.66 1.42 1.1792 3 4 3 82.58 1.28 1.1683 5 2 4 83.26 2.01 1.1605 5 1 5 83.58 2.34 1.1568 4 4 0 83.65 1.02 1.1560 5 3 2 84.97 2.70 1.1415 6 2 1 86.23 1.01 1.1279 0 3 7 86.30 10.27 1.1272 4 2 6 86.31 4.68 1.1271 2 1 8 86.52 6.05 1.1249 4 4 2 86.75 3.35 1.1225 2 5 0 86.80 1.45 1.1220 3 4 4 87.32 3.16 1.1167 5 3 3 87.36 5.59 1.1163 0 2 8 89.67 2.56 1.0934 2 5 2 89.69 2.78 1.0932 1 5 3 89.90 2.20 1.0912 4 1 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.