Rosemaryite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140519 Hatert F, Hermann R P, Fransolet A M, Long G J, Grandjean F European Journal of Mineralogy 18 (2006) 775-785 A structural, infrared, and Mossbauer spectral study of rosemaryite, NdMnFe3+Al(PO4)3 Locality: Buranga pegmatite, Rwanda _database_code_amcsd 0007183 CELL PARAMETERS: 11.9673 12.3910 6.3218 90.000 114.414 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Na -0.00020 -0.01350 0.24600 0.436 2.527 Mn 0.50000 0.00000 0.00000 0.450 3.490 Na 0.50000 0.00000 0.00000 0.050 3.490 Na 0.50000 0.00000 0.50000 0.100 2.527 Mn 0.50000 0.00000 0.50000 0.069 2.527 Mn 0.00274 0.26107 0.26214 0.754 0.853 Ca 0.00274 0.26107 0.26214 0.096 0.853 Mg 0.00274 0.26107 0.26214 0.083 0.853 Fe 0.00274 0.26107 0.26214 0.067 0.853 Al 0.27947 -0.34053 0.36050 0.685 0.561 Fe 0.27947 -0.34053 0.36050 0.236 0.561 Fe 0.27947 -0.34053 0.36050 0.079 0.561 Fe 0.22217 -0.14821 0.62934 0.800 0.592 Al 0.22217 -0.14821 0.62934 0.100 0.592 Mn 0.22217 -0.14821 0.62934 0.100 0.592 P 0.00354 -0.28313 0.24130 1.000 0.608 P 0.24199 -0.09980 0.12280 1.000 0.671 P 0.24454 0.11190 0.64690 1.000 0.576 O 0.44650 -0.28540 0.51770 1.000 0.876 O 0.45230 -0.70830 0.04500 1.000 1.011 O 0.10620 -0.35090 0.22500 1.000 1.342 O 0.08840 -0.63520 0.73730 1.000 1.240 O 0.31540 -0.32990 0.08930 1.000 0.908 O 0.33400 -0.65710 0.61090 1.000 1.413 O 0.12470 0.40700 0.34150 1.000 1.366 O 0.11720 -0.39990 0.77380 1.000 1.019 O 0.23360 -0.17000 0.31830 1.000 1.113 O 0.22420 -0.81700 0.82990 1.000 0.932 O 0.31140 -0.48790 0.37810 1.000 1.240 O 0.31520 -0.49750 0.87400 1.000 1.571 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 11 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 9.895599056 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.81 5.33 8.1829 1 1 0 14.12 10.15 6.2720 -1 0 1 14.30 95.00 6.1955 0 2 0 16.27 39.35 5.4486 2 0 0 16.46 5.28 5.3859 1 2 0 18.62 1.75 4.7663 -2 1 1 21.07 1.48 4.2171 0 2 1 21.45 9.19 4.1419 1 1 1 21.72 28.41 4.0915 2 2 0 25.56 25.44 3.4857 3 1 0 25.83 4.42 3.4495 -1 3 1 26.56 3.88 3.3559 0 3 1 27.12 1.39 3.2882 -3 2 1 27.75 1.57 3.2153 2 1 1 28.46 1.57 3.1360 -2 0 2 28.82 5.60 3.0977 0 4 0 29.53 54.64 3.0249 -1 1 2 29.68 7.93 3.0097 1 3 1 30.48 3.40 2.9327 2 2 1 31.07 22.02 2.8782 0 0 2 31.50 31.98 2.8405 -3 1 2 31.64 5.27 2.8279 -3 3 1 31.92 2.29 2.8036 0 1 2 31.99 16.39 2.7980 -2 2 2 32.13 1.39 2.7861 -1 2 2 32.83 17.11 2.7279 0 4 1 32.83 7.77 2.7276 3 3 0 32.88 48.41 2.7243 4 0 0 33.27 100.00 2.6929 2 4 0 33.74 2.78 2.6564 -2 4 1 34.36 8.74 2.6103 0 2 2 34.75 14.58 2.5818 -4 0 2 34.98 1.21 2.5648 3 1 1 35.45 1.76 2.5320 1 4 1 36.01 14.36 2.4938 4 2 0 36.08 25.34 2.4892 -1 3 2 36.15 13.15 2.4845 1 1 2 37.21 1.26 2.4165 1 5 0 37.75 6.07 2.3832 -4 2 2 39.08 6.89 2.3048 -1 5 1 40.77 3.47 2.2134 3 3 1 40.95 2.30 2.2038 -2 4 2 41.08 1.28 2.1974 2 0 2 41.80 5.36 2.1612 1 3 2 42.10 15.77 2.1465 5 1 0 43.84 2.64 2.0652 0 6 0 43.92 23.78 2.0615 -3 1 3 44.24 8.58 2.0471 3 5 0 44.28 1.11 2.0457 4 4 0 44.66 1.31 2.0291 1 6 0 45.75 5.19 1.9833 -4 4 2 46.11 6.44 1.9685 -5 3 2 46.82 1.40 1.9404 -1 5 2 46.83 1.56 1.9399 -6 0 2 47.06 12.25 1.9311 2 6 0 47.15 6.10 1.9275 5 3 0 47.62 1.11 1.9095 -4 2 3 47.81 1.39 1.9026 4 3 1 48.17 5.55 1.8890 -3 5 2 48.34 2.64 1.8828 3 1 2 48.82 2.41 1.8653 -3 3 3 49.22 7.11 1.8513 -6 2 2 50.69 7.74 1.8009 3 5 1 50.95 2.60 1.7922 2 4 2 51.11 8.42 1.7871 5 1 1 51.56 4.75 1.7724 1 5 2 52.61 4.26 1.7397 -2 4 3 52.93 7.96 1.7298 3 3 2 53.10 5.44 1.7248 -2 6 2 53.81 7.04 1.7036 -1 7 1 54.70 1.00 1.6779 0 6 2 54.72 1.35 1.6775 -7 1 2 54.98 2.61 1.6702 -6 4 1 55.40 2.18 1.6584 -6 2 3 55.54 1.87 1.6547 5 3 1 55.93 12.37 1.6441 -6 4 2 56.60 2.66 1.6261 1 3 3 57.31 4.39 1.6076 4 2 2 57.48 1.25 1.6033 -2 5 3 57.69 2.72 1.5980 -3 5 3 58.63 6.59 1.5746 -1 5 3 58.92 1.39 1.5675 -3 1 4 58.95 14.38 1.5668 6 4 0 59.19 2.66 1.5610 2 2 3 59.25 13.67 1.5597 -2 0 4 59.48 1.59 1.5542 -7 1 3 59.70 2.10 1.5489 0 8 0 59.88 3.44 1.5446 7 1 0 61.22 1.82 1.5139 -5 1 4 61.24 7.97 1.5135 -3 7 2 61.39 1.50 1.5102 6 2 1 61.90 1.49 1.4990 -1 1 4 62.05 5.76 1.4957 0 8 1 62.07 4.25 1.4952 -5 5 3 62.19 9.17 1.4927 -8 0 2 62.62 1.97 1.4836 -2 8 1 63.40 3.65 1.4670 3 7 1 63.44 1.72 1.4663 4 4 2 63.51 1.64 1.4647 -7 3 3 63.77 1.80 1.4595 5 5 1 63.78 2.74 1.4594 5 1 2 63.79 1.39 1.4591 -6 0 4 63.91 4.22 1.4567 7 3 0 64.16 6.31 1.4515 1 7 2 64.18 4.23 1.4512 -8 2 2 65.20 1.18 1.4309 -5 3 4 65.21 1.83 1.4307 2 4 3 65.61 1.18 1.4228 -5 7 1 66.08 3.46 1.4139 -6 6 2 66.59 2.31 1.4043 2 8 1 66.73 1.15 1.4018 0 2 4 66.88 7.58 1.3990 -4 4 4 66.93 1.94 1.3980 -7 5 2 67.57 3.00 1.3863 -8 2 3 68.21 1.33 1.3749 -4 8 1 68.26 4.93 1.3740 5 7 0 68.94 2.21 1.3621 8 0 0 69.59 1.45 1.3510 -3 7 3 70.44 5.46 1.3368 -1 7 3 71.04 1.47 1.3270 -8 4 1 71.86 1.13 1.3138 1 9 1 72.05 1.34 1.3108 6 0 2 72.41 5.51 1.3052 0 4 4 72.90 1.06 1.2975 -3 9 1 73.22 1.19 1.2926 -8 4 3 73.59 3.83 1.2871 -5 7 3 74.89 7.08 1.2680 2 0 4 75.03 1.07 1.2660 2 8 2 75.16 1.81 1.2641 5 5 2 75.48 2.14 1.2595 -1 9 2 76.72 1.30 1.2423 2 2 4 78.16 1.03 1.2229 4 4 3 78.33 1.79 1.2207 -6 8 1 79.53 1.33 1.2052 0 8 3 79.59 1.48 1.2045 -7 5 4 80.13 1.08 1.1978 -9 1 4 80.19 1.32 1.1970 7 5 1 80.37 1.60 1.1947 8 2 1 80.50 1.33 1.1932 -5 9 1 80.63 1.91 1.1916 -8 4 4 81.52 1.29 1.1807 0 6 4 81.68 2.76 1.1788 -3 7 4 82.95 1.07 1.1640 5 9 0 83.71 2.07 1.1554 -9 3 4 84.20 1.21 1.1498 -3 9 3 85.37 1.14 1.1371 8 6 0 85.58 1.79 1.1349 7 3 2 85.97 2.12 1.1307 5 7 2 87.27 1.03 1.1172 2 8 3 89.51 1.81 1.0949 5 9 1 89.90 1.51 1.0912 1 11 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.