Rockbridgeite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070594 Moore P B American Mineralogist 55 (1970) 135-169 Crystal chemistry of the basic iron phosphates _database_code_amcsd 0000198 CELL PARAMETERS: 13.9060 16.6590 5.1400 90.000 90.000 90.000 SPACE GROUP: Bbmm ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.00000 1.000 0.100 Fe 0.06870 0.15740 0.00000 1.000 1.640 Fe 0.32140 0.13850 0.23850 0.500 0.100 P 0.14200 0.04320 0.50000 1.000 0.080 P 0.48060 0.25000 0.00000 1.000 0.760 O 0.04770 0.25000 0.25080 1.000 2.380 O 0.08290 0.06050 0.26150 1.000 0.560 OH 0.31320 0.25000 0.38760 0.500 0.810 O 0.31260 0.03570 0.00000 1.000 1.860 OH 0.21750 0.17200 0.00000 1.000 0.750 OH 0.42040 0.10710 0.50000 1.000 0.310 O 0.41710 0.17630 0.00000 1.000 0.910 O 0.22760 0.10440 0.50000 1.000 0.100 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 15 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 11.75140604 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 10.62 4.21 8.3295 0 2 0 12.73 32.12 6.9530 2 0 0 18.40 27.52 4.8212 1 0 1 19.16 16.67 4.6312 1 1 1 20.47 6.27 4.3390 2 3 0 21.29 1.44 4.1726 1 2 1 21.33 9.85 4.1648 0 4 0 24.45 12.31 3.6405 1 3 1 24.92 33.09 3.5728 2 4 0 25.88 39.33 3.4423 3 0 1 26.19 48.03 3.4032 4 1 0 26.44 35.36 3.3711 3 1 1 27.81 2.68 3.2083 4 2 0 28.05 100.00 3.1813 3 2 1 28.32 18.83 3.1517 1 4 1 29.73 16.45 3.0046 2 5 0 30.33 5.18 2.9467 4 3 0 30.55 3.10 2.9258 3 3 1 32.24 8.18 2.7765 0 6 0 32.67 26.02 2.7410 1 5 1 33.58 7.73 2.6689 4 4 0 33.78 1.46 2.6533 3 4 1 34.91 19.98 2.5700 0 0 2 36.59 1.53 2.4558 0 2 2 37.15 17.20 2.4201 5 1 1 37.30 9.10 2.4106 2 0 2 37.38 29.95 2.4060 1 6 1 37.38 4.91 2.4055 4 5 0 37.57 22.56 2.3941 3 5 1 37.71 9.04 2.3858 2 1 2 38.35 2.79 2.3470 5 2 1 38.89 1.53 2.3156 2 2 2 40.04 10.25 2.2516 2 7 0 40.40 2.61 2.2328 6 2 0 40.81 3.31 2.2112 2 3 2 41.28 2.22 2.1871 0 4 2 41.80 11.08 2.1611 3 6 1 42.25 1.02 2.1388 6 3 0 42.35 10.60 2.1340 1 7 1 42.88 10.93 2.1092 5 4 1 43.37 2.96 2.0863 2 4 2 43.46 2.45 2.0824 0 8 0 43.81 2.71 2.0666 4 0 2 44.16 13.49 2.0509 4 1 2 44.75 7.17 2.0252 6 4 0 46.50 24.87 1.9530 2 5 2 46.91 5.12 1.9368 4 3 2 47.57 4.92 1.9117 1 8 1 47.81 3.13 1.9026 6 5 0 48.25 7.59 1.8860 0 6 2 49.17 4.53 1.8530 7 0 1 49.67 3.90 1.8354 5 6 1 50.11 16.12 1.8203 2 6 2 50.45 4.00 1.8088 7 2 1 51.13 5.01 1.7864 4 8 0 52.66 4.90 1.7383 8 0 0 52.96 1.75 1.7289 8 1 0 53.22 1.57 1.7212 6 0 2 53.52 1.48 1.7120 6 1 2 53.74 9.53 1.7057 5 7 1 53.88 3.88 1.7016 8 2 0 53.92 2.24 1.7005 1 0 3 54.16 2.26 1.6936 2 7 2 54.18 3.77 1.6930 7 4 1 54.44 14.40 1.6855 6 2 2 55.13 6.68 1.6659 0 10 0 56.31 8.61 1.6338 4 9 0 56.61 2.05 1.6259 1 3 3 57.33 2.54 1.6071 3 0 3 57.45 9.30 1.6041 8 4 0 57.62 3.07 1.5996 3 1 3 57.98 38.37 1.5907 6 4 2 58.49 7.93 1.5780 3 2 3 58.58 8.76 1.5758 2 8 2 58.63 1.36 1.5746 1 10 1 58.64 2.33 1.5743 1 4 3 59.21 2.72 1.5604 4 7 2 59.69 6.67 1.5490 6 8 0 60.55 15.59 1.5292 6 5 2 61.75 2.80 1.5023 4 10 0 61.89 1.67 1.4993 3 4 3 62.80 1.62 1.4798 2 11 0 62.97 2.10 1.4760 5 9 1 63.07 1.04 1.4739 9 1 1 63.35 6.45 1.4681 2 9 2 63.41 3.05 1.4669 4 8 2 63.60 4.63 1.4629 6 6 2 63.90 2.52 1.4569 9 2 1 64.08 3.16 1.4532 5 1 3 64.23 5.40 1.4501 1 6 3 64.36 3.15 1.4475 3 5 3 64.42 1.08 1.4463 6 9 0 64.49 1.72 1.4448 1 11 1 64.74 1.95 1.4398 8 0 2 65.26 1.58 1.4298 9 3 1 65.83 1.93 1.4188 8 2 2 67.13 2.78 1.3943 9 4 1 67.16 3.41 1.3937 8 3 2 67.32 1.08 1.3909 3 6 3 67.46 3.15 1.3884 4 11 0 67.58 2.68 1.3862 3 11 1 67.68 1.00 1.3843 7 8 1 68.10 1.49 1.3769 5 10 1 68.98 3.58 1.3614 2 12 0 70.60 3.28 1.3340 1 12 1 72.91 1.23 1.2974 7 0 3 73.31 2.06 1.2914 5 6 3 73.45 2.16 1.2893 4 12 0 73.55 2.80 1.2876 5 11 1 73.73 11.22 1.2850 0 0 4 75.68 5.40 1.2566 9 7 1 76.61 2.77 1.2437 5 7 3 76.97 6.77 1.2388 7 10 1 78.27 1.72 1.2214 0 12 2 78.40 1.16 1.2198 10 1 2 78.81 1.97 1.2145 11 2 1 79.22 2.35 1.2092 2 4 4 79.71 1.12 1.2030 2 12 2 79.73 2.78 1.2027 8 10 0 79.76 1.51 1.2024 4 13 0 79.77 1.47 1.2022 4 1 4 81.23 2.18 1.1843 8 8 2 81.46 1.79 1.1815 2 5 4 82.14 1.29 1.1735 10 4 2 82.76 1.16 1.1662 0 6 4 83.40 1.26 1.1588 12 0 0 83.65 2.85 1.1560 12 1 0 83.72 2.13 1.1553 1 14 1 83.98 1.54 1.1524 4 12 2 84.02 2.09 1.1519 11 5 1 84.36 4.35 1.1481 10 5 2 84.58 1.11 1.1457 5 9 3 85.71 2.03 1.1334 4 5 4 87.38 1.35 1.1160 2 7 4 88.36 1.78 1.1062 9 4 3 88.77 1.11 1.1022 3 11 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.