Ludlamite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R090071 Abrahams S C, Bernstein J L Journal of Chemical Physics 44 (1966) 2223-2229 Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K Sample: T = 298 K _database_code_amcsd 0012981 CELL PARAMETERS: 10.6090 4.6800 9.3690 90.000 100.510 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.710 Fe 0.17324 0.06801 0.32881 1.000 0.743 P 0.45353 0.96908 0.23790 1.000 0.580 O 0.03450 0.78470 0.19760 1.000 0.893 O 0.40870 0.15650 0.10070 1.000 0.821 O 0.33260 0.85430 0.29070 1.000 0.826 O 0.03570 0.35180 0.35880 1.000 0.884 O 0.17080 0.24220 0.10190 1.000 0.957 O 0.32820 0.38730 0.45630 1.000 1.006 H 0.14900 0.41400 0.05900 1.000 2.500 H 0.24400 0.16100 0.09400 1.000 2.500 H 0.34100 0.56700 0.39800 1.000 2.500 H 0.37700 0.28700 0.45300 1.000 2.500 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 4 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 10.61574087 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.60 2.30 9.2118 0 0 1 17.00 19.77 5.2155 2 0 0 17.95 84.14 4.9414 -2 0 1 19.27 22.41 4.6059 0 0 2 20.80 2.92 4.2699 1 1 0 21.05 13.75 4.2205 2 0 1 21.29 9.58 4.1724 0 1 1 22.28 100.00 3.9893 -1 1 1 23.32 5.95 3.8149 -2 0 2 23.61 42.47 3.7681 1 1 1 25.57 10.16 3.4832 2 1 0 26.23 2.51 3.3979 -2 1 1 27.16 1.97 3.2828 0 1 2 27.40 7.49 3.2549 -1 1 2 28.09 6.40 3.1768 2 0 2 28.48 7.73 3.1342 2 1 1 29.08 26.40 3.0706 0 0 3 29.57 61.85 3.0209 1 1 2 30.23 1.53 2.9569 -2 1 2 32.07 20.31 2.7910 3 1 0 32.12 66.10 2.7867 -3 1 1 33.98 1.28 2.6385 -4 0 1 34.11 12.17 2.6284 2 1 2 34.69 2.47 2.5861 -1 1 3 34.93 16.81 2.5688 3 1 1 34.95 27.88 2.5673 0 1 3 35.07 41.36 2.5588 -3 1 2 36.58 7.83 2.4566 -2 1 3 37.33 23.81 2.4091 1 1 3 37.52 18.72 2.3972 4 0 1 38.47 6.55 2.3400 0 2 0 39.56 9.24 2.2780 4 1 0 39.80 20.98 2.2649 -2 0 4 40.15 5.10 2.2457 3 1 2 40.36 3.82 2.2346 -3 1 3 41.11 1.56 2.1958 1 2 1 41.32 7.97 2.1849 -4 1 2 41.51 9.08 2.1757 2 1 3 42.33 1.47 2.1350 2 2 0 42.36 5.92 2.1336 4 1 1 42.76 8.41 2.1149 -2 2 1 43.22 14.13 2.0933 -1 1 4 43.81 5.12 2.0663 0 1 4 44.26 5.36 2.0465 2 2 1 44.44 1.95 2.0387 -2 1 4 45.01 4.06 2.0139 1 2 2 46.16 7.11 1.9665 1 1 4 46.83 15.04 1.9399 -3 2 1 47.36 1.61 1.9197 -3 1 4 47.73 11.71 1.9055 5 1 0 48.31 9.66 1.8841 2 2 2 48.57 12.09 1.8745 -5 1 2 48.74 8.36 1.8683 -1 2 3 48.92 4.71 1.8617 3 2 1 48.94 11.43 1.8612 0 2 3 49.03 3.44 1.8579 -3 2 2 50.50 1.58 1.8072 5 1 1 52.10 2.16 1.7554 -5 1 3 52.55 1.16 1.7416 4 2 0 52.65 11.60 1.7385 6 0 0 53.02 10.73 1.7271 3 2 2 53.45 1.31 1.7143 0 1 5 53.97 8.32 1.6990 -4 2 2 54.83 15.90 1.6745 4 2 1 55.31 3.91 1.6609 3 1 4 55.53 2.89 1.6548 -1 2 4 55.58 7.28 1.6536 -4 0 5 55.60 8.93 1.6529 -3 1 5 55.80 3.30 1.6475 1 1 5 55.81 9.83 1.6471 -6 0 3 55.88 17.86 1.6455 2 0 5 56.03 4.31 1.6414 0 2 4 56.55 12.06 1.6274 -2 2 4 57.40 3.54 1.6053 -5 1 4 57.57 5.70 1.6009 -4 2 3 58.07 7.43 1.5884 4 0 4 59.03 1.14 1.5649 -3 2 4 59.27 1.80 1.5591 -4 1 5 59.35 1.47 1.5572 5 2 0 60.07 2.84 1.5402 -5 2 2 60.16 1.48 1.5381 0 3 1 60.28 1.21 1.5353 0 0 6 61.39 4.63 1.5102 5 1 3 61.76 2.17 1.5022 5 2 1 62.10 1.92 1.4946 2 3 0 62.77 4.98 1.4804 -1 1 6 62.90 3.19 1.4776 0 3 2 63.16 1.73 1.4720 -5 2 3 63.59 2.03 1.4632 2 3 1 63.62 1.18 1.4626 -1 2 5 64.18 4.11 1.4512 1 3 2 64.20 4.59 1.4508 -5 1 5 64.54 6.44 1.4439 -2 3 2 64.66 7.51 1.4416 -7 1 1 64.66 1.01 1.4414 4 2 3 65.62 1.04 1.4227 -3 3 1 65.77 2.73 1.4199 7 1 0 66.03 1.88 1.4150 3 2 4 66.21 5.76 1.4116 1 1 6 66.29 2.06 1.4100 -3 2 5 66.46 1.11 1.4068 6 0 3 66.93 1.94 1.3981 -6 0 5 67.07 1.69 1.3955 6 2 0 67.16 2.54 1.3938 -1 3 3 67.37 1.12 1.3900 4 0 5 67.40 2.31 1.3894 -3 3 2 68.35 1.09 1.3724 -2 3 3 68.60 1.32 1.3680 7 1 1 68.84 2.83 1.3639 1 3 3 69.01 3.29 1.3609 5 1 4 69.83 5.73 1.3469 -6 2 3 69.88 3.14 1.3460 2 2 5 70.72 4.84 1.3321 3 3 2 71.16 2.03 1.3250 -8 0 1 71.52 1.20 1.3192 -8 0 2 71.66 2.75 1.3170 2 3 3 71.78 3.35 1.3151 -7 1 4 71.83 1.58 1.3142 4 2 4 72.32 3.13 1.3066 -5 1 6 72.49 1.18 1.3039 8 0 0 72.85 1.53 1.2983 -1 2 6 73.07 1.21 1.2950 7 1 2 73.74 2.37 1.2849 -1 1 7 73.82 1.10 1.2837 0 2 6 74.64 2.19 1.2716 -6 0 6 74.64 2.88 1.2716 -4 3 3 76.77 1.45 1.2415 -8 1 3 77.22 1.19 1.2354 -8 0 4 77.90 2.07 1.2263 5 1 5 78.73 1.01 1.2155 5 2 4 79.07 2.92 1.2111 7 1 3 80.06 1.36 1.1986 8 0 2 80.71 1.18 1.1905 0 3 5 80.99 1.63 1.1871 4 3 3 82.49 1.01 1.1694 -3 3 5 83.24 1.18 1.1607 0 4 1 83.34 2.19 1.1596 -2 2 7 83.61 2.70 1.1565 -1 4 1 84.66 1.96 1.1448 -3 2 7 85.59 1.11 1.1347 -8 1 5 85.81 2.19 1.1324 -4 0 8 86.20 2.85 1.1283 3 1 7 87.44 2.32 1.1155 5 3 3 88.07 1.32 1.1091 8 2 1 88.66 1.31 1.1033 -1 3 6 89.53 1.66 1.0948 -1 4 3 89.54 2.49 1.0947 6 3 2 89.64 1.08 1.0937 9 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.