Olenite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120012 Cempirek J, Novak M, Ertl A, Hughes J M, Rossman G R, Dyar D The Canadian Mineralogist 44 (2006) 23-60 Fe-bearing olenite with tetrahedrally coordinated Al from an abyssal pegmatite at Kutna Hora, Czech Republic: structure, crystal chemistry, optical and xanes spectra Locality: Kutna Hora, Czech Republic _database_code_amcsd 0006068 CELL PARAMETERS: 15.8720 15.8720 7.1060 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.00000 0.75000 0.540 1.627 Ca 0.00000 0.00000 0.75000 0.140 1.627 K 0.00000 0.00000 0.75000 0.010 1.627 Al 0.87802 0.93901 0.33280 0.720 0.742 Fe 0.87802 0.93901 0.33280 0.260 0.742 Mn 0.87802 0.93901 0.33280 0.020 0.742 Al 0.70287 0.73930 0.35950 0.980 0.621 Mg 0.70287 0.73930 0.35950 0.020 0.621 Si 0.80806 0.81011 0.96670 0.930 0.496 Al 0.80806 0.81011 0.96670 0.070 0.496 B 0.89037 0.78075 0.51620 1.000 0.742 O 0.00000 0.00000 0.19650 0.990 1.784 F 0.00000 0.00000 0.19650 0.010 1.784 O 0.93921 0.87843 0.47940 1.000 1.295 O 0.73841 0.86921 0.46050 1.000 1.121 O 0.90572 0.81145 0.89480 1.000 1.113 O 0.81252 0.90626 0.87170 1.000 1.161 O 0.80460 0.81545 0.19440 1.000 0.869 O 0.71296 0.71324 0.89100 1.000 0.765 O 0.79067 0.72982 0.53090 1.000 0.845 H 0.74100 0.87030 0.58000 0.415 4.658 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.935986934 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.03 42.94 6.3124 1 0 1 17.96 19.18 4.9402 0 2 1 19.37 14.57 4.5819 3 0 0 21.18 55.67 4.1940 2 1 1 22.41 74.23 3.9680 2 2 0 25.90 52.60 3.4399 0 1 2 26.53 7.91 3.3594 1 3 1 28.28 1.29 3.1562 2 0 2 28.86 2.45 3.0936 4 0 1 29.79 10.56 2.9995 4 1 0 30.48 63.83 2.9328 1 2 2 31.03 7.31 2.8824 3 2 1 34.51 5.41 2.5992 3 1 2 35.00 100.00 2.5639 0 5 1 36.84 3.39 2.4398 2 4 1 37.99 9.02 2.3687 0 0 3 38.16 14.27 2.3585 2 3 2 38.61 16.43 2.3320 5 1 1 39.33 2.41 2.2909 6 0 0 41.01 1.23 2.2011 5 2 0 41.53 12.11 2.1743 5 0 2 41.95 11.31 2.1535 4 3 1 42.99 4.88 2.1041 0 3 3 42.99 5.20 2.1041 3 0 3 43.14 4.67 2.0970 4 2 2 44.55 11.48 2.0339 2 2 3 44.70 38.99 2.0274 1 5 2 45.09 9.16 2.0105 1 6 1 45.73 2.46 1.9840 4 4 0 47.70 26.70 1.9068 3 4 2 48.07 2.31 1.8927 3 5 1 49.00 7.34 1.8589 1 4 3 49.51 7.88 1.8411 6 2 1 50.10 1.32 1.8206 7 1 0 50.56 1.42 1.8054 6 1 2 51.81 5.58 1.7646 3 3 3 51.90 1.51 1.7618 1 0 4 53.26 2.06 1.7200 0 2 4 54.64 3.68 1.6797 2 6 2 55.83 16.95 1.6467 0 6 3 55.83 3.97 1.6467 6 0 3 56.29 12.42 1.6343 2 7 1 58.12 16.20 1.5872 5 5 0 58.49 3.60 1.5781 4 0 4 58.53 3.45 1.5771 4 5 2 58.85 2.04 1.5691 8 1 1 59.75 1.31 1.5478 3 2 4 60.11 4.32 1.5393 4 6 1 60.63 4.40 1.5273 9 0 0 61.03 4.50 1.5182 7 2 2 61.35 1.62 1.5111 7 3 1 61.86 3.66 1.4998 8 2 0 62.22 14.83 1.4921 0 5 4 63.43 3.82 1.4664 2 4 4 63.47 1.31 1.4656 1 8 2 64.56 3.56 1.4435 1 7 3 64.56 1.16 1.4435 7 1 3 64.64 14.83 1.4420 5 1 4 64.68 5.34 1.4412 6 4 2 65.48 4.94 1.4253 7 4 0 66.09 3.33 1.4137 0 1 5 66.17 1.86 1.4122 1 9 1 66.17 7.22 1.4122 6 5 1 66.93 1.61 1.3980 3 6 3 66.93 3.73 1.3980 6 3 3 67.01 11.20 1.3966 4 3 4 68.52 1.54 1.3695 3 8 1 69.67 10.32 1.3495 10 0 1 70.53 3.49 1.3353 5 6 2 71.30 4.53 1.3227 6 6 0 71.56 4.28 1.3185 5 5 3 71.63 1.05 1.3174 7 0 4 71.63 3.20 1.3174 3 5 4 71.89 2.58 1.3133 0 4 5 72.44 9.73 1.3047 10 1 0 72.77 1.36 1.2996 6 2 4 72.81 2.68 1.2990 8 3 2 73.02 2.14 1.2957 2 3 5 73.10 1.49 1.2946 5 7 1 73.93 1.75 1.2820 0 10 2 74.22 1.18 1.2777 8 4 1 74.70 3.65 1.2708 9 3 0 74.95 2.10 1.2671 2 8 3 75.27 10.49 1.2625 5 0 5 76.14 2.57 1.2503 5 4 4 77.57 3.49 1.2307 0 11 1 78.28 1.05 1.2213 7 4 3 78.39 1.62 1.2199 4 8 2 78.68 1.36 1.2162 2 10 1 79.70 1.95 1.2031 3 4 5 81.22 1.47 1.1843 0 0 6 81.89 1.49 1.1763 6 1 5 81.97 3.11 1.1755 11 1 1 84.49 1.28 1.1466 3 0 6 84.85 5.65 1.1428 10 1 3 86.04 1.01 1.1300 1 11 2 87.01 1.71 1.1198 9 3 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.