Burangaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070408 Selway J B, Cooper M A, Hawthorne F C The Canadian Mineralogist 35 (1997) 1515-1522 Refinement of the crystal structure of burangaite CELL PARAMETERS: 25.0430 5.0405 13.4100 90.000 110.883 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 -0.14750 0.25000 1.000 1.101 Al 0.00000 0.00000 0.00000 1.000 0.483 Fe 0.25000 0.25000 0.00000 1.000 0.499 Al 0.15172 -0.01840 0.10937 1.000 0.405 Al 0.14090 -0.22430 0.35101 1.000 0.363 P 0.21594 0.26600 0.32744 1.000 0.351 P 0.08058 0.27520 0.39430 1.000 0.390 H 0.15300 0.39200 0.01800 1.000 3.948 H 0.14500 -0.42300 0.19500 1.000 3.948 H 0.07900 0.23100 0.13000 1.000 3.948 H 0.00400 -0.45700 0.09800 1.000 3.948 H 0.06300 -0.29000 0.13400 1.000 3.948 O 0.09188 0.05580 0.32560 1.000 0.608 O 0.07990 0.54430 0.34120 1.000 0.555 O 0.02109 0.22120 0.40130 1.000 0.656 O 0.12559 0.27960 0.50610 1.000 0.596 O 0.16661 0.21480 0.00850 1.000 0.598 O 0.20824 0.00370 0.37980 1.000 0.589 O 0.19596 -0.50270 0.38160 1.000 0.573 O 0.12955 -0.25020 0.20460 1.000 0.541 O 0.17616 0.25520 0.21050 1.000 0.609 O 0.22232 -0.18960 0.15740 1.000 0.754 O 0.07453 0.12700 0.06600 1.000 0.647 O 0.02132 -0.28220 0.10220 1.000 0.759 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 21 +/- 4 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 5.735390479 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.56 79.48 11.6990 2 0 0 13.45 28.83 6.5852 -2 0 2 14.14 11.50 6.2646 0 0 2 16.64 1.54 5.3261 -4 0 2 18.00 35.59 4.9275 1 1 0 18.29 31.21 4.8498 2 0 2 18.85 2.74 4.7075 -1 1 1 20.81 25.58 4.2689 -3 1 1 20.98 1.67 4.2334 3 1 0 22.10 25.64 4.0225 -1 1 2 22.14 17.97 4.0143 -6 0 2 22.97 4.05 3.8723 -3 1 2 23.45 24.05 3.7942 3 1 1 23.80 3.99 3.7390 1 1 2 24.24 7.21 3.6721 4 0 2 25.07 11.01 3.5525 -5 1 1 25.98 2.91 3.4295 5 1 0 26.71 2.26 3.3375 -2 0 4 26.93 8.59 3.3109 -1 1 3 26.93 61.44 3.3105 -3 1 3 27.08 7.46 3.2926 -4 0 4 28.50 20.18 3.1323 0 0 4 28.72 49.81 3.1087 -8 0 2 29.05 76.64 3.0742 1 1 3 29.06 100.00 3.0732 -5 1 3 29.53 1.51 3.0245 -6 0 4 30.57 3.76 2.9247 8 0 0 30.74 31.49 2.9085 -7 1 1 31.02 1.18 2.8832 -7 1 2 31.03 2.10 2.8817 6 0 2 32.09 28.38 2.7892 -3 1 4 32.11 4.93 2.7876 2 0 4 32.13 6.71 2.7857 7 1 0 32.71 3.30 2.7381 -1 1 4 32.89 2.14 2.7234 5 1 2 32.91 4.25 2.7215 3 1 3 33.65 6.15 2.6631 -8 0 4 35.01 31.98 2.5628 7 1 1 35.62 28.76 2.5203 0 2 0 35.86 2.63 2.5039 -10 0 2 36.47 3.74 2.4637 2 2 0 36.96 1.87 2.4324 -9 1 2 37.27 4.72 2.4126 -9 1 1 37.74 5.54 2.3838 2 2 1 38.03 2.37 2.3664 -3 1 5 38.05 8.12 2.3647 5 1 3 38.24 1.68 2.3538 -2 2 2 38.32 4.97 2.3486 8 0 2 38.55 2.14 2.3357 -4 2 1 38.56 12.78 2.3345 -5 1 5 38.94 1.83 2.3131 3 1 4 38.98 1.90 2.3106 -10 0 4 40.33 1.13 2.2363 2 2 2 41.12 1.90 2.1951 -6 0 6 41.64 3.79 2.1688 1 1 5 41.87 1.09 2.1578 0 2 3 41.89 1.02 2.1568 -6 2 1 42.35 1.20 2.1345 -6 2 2 42.72 1.25 2.1167 6 2 0 43.33 6.47 2.0882 0 0 6 43.35 1.10 2.0874 -8 0 6 43.41 1.68 2.0845 -12 0 2 43.63 3.14 2.0745 -11 1 2 43.95 1.98 2.0603 5 1 4 44.05 5.17 2.0556 2 2 3 44.10 4.99 2.0535 -9 1 5 44.11 4.81 2.0530 7 1 3 44.13 3.23 2.0521 -11 1 3 44.38 39.16 2.0412 -11 1 1 44.52 3.05 2.0353 -5 1 6 44.78 1.29 2.0238 6 2 1 45.08 29.08 2.0112 -2 2 4 45.31 7.17 2.0013 -4 2 4 45.49 1.49 1.9939 3 1 5 45.85 2.86 1.9791 -11 1 4 45.91 1.11 1.9767 -1 1 6 45.99 2.27 1.9734 10 0 2 46.23 2.54 1.9636 0 2 4 46.38 1.31 1.9577 -8 2 2 46.58 3.56 1.9498 12 0 0 46.84 21.52 1.9396 2 0 6 46.86 2.24 1.9386 -10 0 6 46.93 1.22 1.9362 -6 2 4 47.52 1.83 1.9133 4 2 3 47.63 5.84 1.9092 8 2 0 47.95 14.88 1.8971 6 2 2 48.69 2.72 1.8703 -11 1 5 48.71 5.15 1.8695 2 2 4 49.37 2.11 1.8458 11 1 1 49.65 5.96 1.8360 8 0 4 51.02 6.08 1.7901 -5 1 7 51.44 2.73 1.7763 -10 2 2 51.95 1.01 1.7601 -13 1 1 52.04 3.41 1.7575 -14 0 4 52.10 1.12 1.7555 -10 2 3 52.50 1.84 1.7429 -11 1 6 53.11 1.87 1.7244 -1 1 7 53.11 1.38 1.7243 -8 2 5 53.32 2.31 1.7182 8 2 2 53.37 2.85 1.7166 11 1 2 53.43 2.73 1.7147 10 2 0 53.95 3.44 1.6994 -9 1 7 54.01 2.41 1.6979 12 0 2 54.11 3.71 1.6950 13 1 0 54.21 13.06 1.6921 -13 1 5 54.83 3.68 1.6743 -6 0 8 54.94 6.49 1.6713 14 0 0 55.03 1.68 1.6687 -4 0 8 55.51 5.11 1.6555 -2 2 6 55.52 4.27 1.6553 -6 2 6 55.91 3.11 1.6445 -3 3 1 56.20 2.68 1.6368 7 1 5 56.43 1.86 1.6306 -2 0 8 56.57 1.82 1.6270 -10 2 5 56.88 1.37 1.6189 -3 3 2 57.10 2.34 1.6130 3 3 1 57.18 1.10 1.6111 -11 1 7 57.30 2.67 1.6080 0 2 6 57.31 8.19 1.6076 -8 2 6 57.36 12.03 1.6063 -12 2 2 57.89 3.97 1.5929 -5 3 1 57.93 1.27 1.5920 4 2 5 58.00 4.64 1.5902 -5 1 8 58.39 1.79 1.5804 -7 1 8 58.45 1.20 1.5790 -5 3 2 58.59 1.04 1.5755 -15 1 2 58.85 2.82 1.5692 -3 3 3 58.87 1.06 1.5687 -15 1 4 58.98 3.65 1.5661 0 0 8 59.47 10.93 1.5544 -16 0 4 60.00 2.28 1.5418 1 3 3 60.01 9.47 1.5416 -5 3 3 60.20 29.30 1.5371 2 2 6 60.23 8.59 1.5366 -10 2 6 60.97 1.23 1.5195 -7 3 1 61.14 3.64 1.5159 -7 3 2 61.30 2.87 1.5123 -12 0 8 62.26 2.96 1.4912 5 3 2 62.27 2.04 1.4909 3 3 3 63.28 1.90 1.4697 8 0 6 63.31 1.01 1.4689 -16 0 6 63.59 2.30 1.4631 7 3 1 63.76 3.40 1.4597 11 1 4 64.03 7.36 1.4543 -14 2 2 64.17 5.61 1.4514 -12 2 6 64.66 5.08 1.4416 -14 2 4 64.69 1.92 1.4408 12 0 4 64.74 1.55 1.4400 5 1 7 64.86 4.72 1.4375 -9 3 2 65.07 1.65 1.4334 -9 3 1 65.56 5.57 1.4239 15 1 1 65.60 1.29 1.4232 5 3 3 65.94 2.02 1.4165 -5 3 5 66.08 2.18 1.4139 13 1 3 66.35 1.12 1.4089 -17 1 4 66.52 9.83 1.4056 -3 1 9 67.12 2.29 1.3946 -6 2 8 67.29 1.01 1.3914 -4 2 8 67.29 1.08 1.3913 -9 3 4 67.39 1.34 1.3896 -7 3 5 67.53 1.94 1.3870 -17 1 5 68.32 1.16 1.3730 9 3 1 68.67 2.70 1.3668 -1 1 9 68.96 4.00 1.3617 10 2 4 69.02 2.36 1.3607 6 2 6 69.98 5.11 1.3444 -10 2 8 69.99 3.35 1.3443 11 1 5 70.10 3.76 1.3425 -11 3 1 70.20 1.17 1.3408 -5 3 6 70.36 1.13 1.3381 -18 0 6 71.25 3.31 1.3235 16 0 2 71.87 1.29 1.3136 -13 1 9 72.96 1.75 1.2967 -12 2 8 73.06 2.99 1.2952 14 0 4 73.39 1.09 1.2902 -11 3 5 74.55 1.03 1.2730 15 1 3 74.75 1.13 1.2700 5 3 5 75.24 1.04 1.2630 -5 3 7 75.44 7.59 1.2601 0 4 0 75.95 1.60 1.2529 0 0 10 75.95 1.47 1.2529 2 4 0 75.98 3.94 1.2525 3 1 9 76.42 1.21 1.2463 3 3 6 76.74 1.43 1.2420 2 4 1 76.94 1.87 1.2392 -1 3 7 77.04 3.03 1.2378 9 1 7 77.48 1.10 1.2319 -19 1 1 77.84 4.90 1.2271 -13 3 5 77.93 5.24 1.2259 13 1 5 78.40 1.51 1.2197 4 2 8 78.96 1.29 1.2125 8 0 8 79.46 6.09 1.2061 -19 1 7 80.25 1.05 1.1963 19 1 0 81.10 2.95 1.1858 -17 1 9 82.07 1.01 1.1743 16 0 4 82.28 1.15 1.1717 16 2 2 82.62 4.88 1.1678 -8 4 2 82.87 2.20 1.1650 -19 1 8 82.87 2.28 1.1649 -11 1 11 83.72 1.07 1.1553 -20 0 8 84.84 1.14 1.1428 -12 2 10 87.17 1.15 1.1182 4 4 4 87.20 1.40 1.1179 -21 -1 1 87.65 1.10 1.1133 -18 2 8 87.74 1.38 1.1124 15 3 1 88.01 3.71 1.1097 -14 2 10 88.54 1.55 1.1044 -15 1 11 88.62 3.33 1.1036 -3 3 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.