Liottite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120045 Ballirano P, Merlino S, Bonaccorsi E, Maras A The Canadian Mineralogist 34 (1996) 1021-1030 The crystal structure of liottite, a six-layer member of the cancrinite group _database_code_amcsd 0005509 CELL PARAMETERS: 12.8680 12.8680 16.1070 90.000 90.000 120.000 SPACE GROUP: P-6 ATOM X Y Z OCCUPANCY ISO(B) Si 0.99540 0.74370 0.00000 1.000 0.608 Al 0.33390 0.40880 0.83304 1.000 0.640 Si 0.67182 0.08217 0.66374 1.000 0.592 Al 0.33640 0.40970 0.50000 1.000 0.561 Si 0.58517 0.66611 0.83287 1.000 0.608 Al 0.73780 0.74880 0.00000 1.000 0.600 Si 0.58730 0.67000 0.50000 1.000 0.568 Al 0.92820 0.34310 0.66345 1.000 0.624 O 0.87710 0.12580 0.00000 1.000 1.974 O 0.10250 0.87980 0.00000 1.000 1.634 O 0.99430 0.67060 0.91820 1.000 1.500 O 0.66310 0.66980 0.91190 1.000 1.603 O 0.21790 0.78860 0.82530 1.000 1.650 O 0.45010 0.55520 0.83860 1.000 1.650 O 0.34630 0.33100 0.74910 1.000 1.413 O 0.65740 0.65600 0.75430 1.000 1.524 O 0.54640 0.43670 0.65450 1.000 1.342 O 0.79330 0.21050 0.66320 1.000 2.100 O 0.67720 0.00620 0.58560 1.000 1.413 O 0.66590 0.67350 0.57940 1.000 1.398 O 0.21730 0.78360 0.50000 1.000 1.555 O 0.45400 0.55570 0.50000 1.000 1.169 Ca 0.33333 0.66667 0.50000 1.000 1.279 Ca 0.33333 0.66667 0.83300 1.000 1.358 Ca 0.00000 0.00000 0.97830 0.500 1.729 Ca 0.66667 0.33333 0.39150 0.500 1.508 Ca 0.66667 0.33333 0.34360 0.500 2.321 K 0.84630 0.16510 0.50000 1.000 1.342 K 0.85700 0.14300 0.50000 1.000 1.342 K 0.11250 0.88640 0.66510 1.000 3.095 K 0.14500 0.85100 0.67500 1.000 3.095 K 0.83640 0.17220 0.83130 1.000 1.958 K 0.81600 0.19100 0.84700 1.000 1.958 K 0.55430 0.44580 0.00000 1.000 2.669 F 0.74760 0.27000 0.50000 0.167 2.021 Cl 0.33333 0.66667 0.00000 1.000 5.780 Cl 0.66667 0.33333 0.50000 0.500 12.696 Cl 0.33333 0.66667 0.33350 1.000 5.859 S 0.00000 0.00000 0.79710 0.500 1.358 S 0.97700 0.01300 0.78740 0.167 2.669 S 0.03570 0.01700 0.50000 0.333 2.748 S 0.66667 0.33333 0.85680 1.000 3.237 O 0.00000 0.00000 0.88600 0.500 7.935 O 0.12130 0.05820 0.76760 0.667 5.827 O 0.05600 0.09400 0.72300 0.167 9.112 O 0.11900 0.05400 0.84500 0.333 6.822 O 0.11900 0.05800 0.42600 0.333 5.124 O 0.11000 0.05100 0.47900 0.333 10.651 O 0.66667 0.33333 0.24090 0.500 2.763 O 0.72850 0.45950 0.87890 0.667 2.890 O 0.69200 0.29800 0.21100 0.167 7.351 O 0.72800 0.28800 0.91300 0.333 10.114 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 14 MAX. ABS. INTENSITY / VOLUME**2: 18.99556265 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.49 1.96 16.1070 0 0 1 7.93 28.57 11.1440 1 0 0 9.65 3.06 9.1644 1 0 1 10.99 1.06 8.0535 0 0 2 13.76 8.08 6.4340 1 1 0 15.91 16.01 5.5720 2 0 0 16.51 4.73 5.3690 0 0 3 16.84 1.14 5.2658 2 0 1 18.34 7.74 4.8369 1 0 3 19.37 2.48 4.5822 2 0 2 21.09 1.82 4.2120 1 2 0 23.00 25.77 3.8662 2 0 3 23.49 9.89 3.7871 1 0 4 23.84 3.25 3.7324 1 2 2 23.84 3.37 3.7324 2 1 2 23.96 24.46 3.7147 3 0 0 26.42 7.60 3.3731 3 0 2 26.90 50.20 3.3139 1 2 3 26.90 49.80 3.3139 2 1 3 27.33 2.77 3.2637 2 0 4 27.73 16.78 3.2170 2 2 0 29.23 1.82 3.0548 3 0 3 29.43 1.01 3.0354 3 1 1 29.43 1.01 3.0354 1 3 1 30.99 2.26 2.8856 3 1 2 30.99 2.48 2.8856 1 3 2 32.13 15.50 2.7860 4 0 0 32.44 7.23 2.7596 2 2 3 32.62 6.34 2.7452 4 0 1 32.80 6.27 2.7303 3 0 4 33.38 29.72 2.6845 0 0 6 33.45 2.95 2.6786 3 1 3 33.45 1.86 2.6786 1 3 3 34.05 5.94 2.6329 4 0 2 35.10 1.29 2.5566 2 3 0 35.10 1.66 2.5566 3 2 0 35.55 1.79 2.5250 2 3 1 35.55 1.80 2.5250 3 2 1 36.33 24.81 2.4729 4 0 3 36.65 2.18 2.4518 3 1 4 36.65 2.35 2.4518 1 3 4 36.93 1.67 2.4337 3 0 5 37.18 5.21 2.4185 2 0 6 39.02 1.21 2.3083 2 3 3 39.33 2.60 2.2911 4 0 4 40.87 1.32 2.2078 5 0 1 41.50 5.81 2.1758 3 0 6 42.13 15.09 2.1447 3 3 0 42.92 1.54 2.1073 4 0 5 42.95 2.39 2.1060 2 4 0 42.95 2.18 2.1060 4 2 0 43.93 13.62 2.0611 2 2 6 43.99 2.46 2.0585 5 0 3 45.28 1.30 2.0026 2 3 5 45.28 1.43 2.0026 3 2 5 46.31 4.45 1.9606 2 4 3 46.31 3.98 1.9606 4 2 3 47.01 12.06 1.9331 4 0 6 48.54 1.56 1.8754 1 5 3 48.54 1.55 1.8754 5 1 3 49.05 2.28 1.8573 6 0 0 50.65 2.82 1.8023 1 4 6 50.65 3.16 1.8023 4 1 6 51.19 1.26 1.7845 2 5 0 51.19 1.48 1.7845 5 2 0 52.11 2.01 1.7553 6 0 3 53.80 1.42 1.7039 2 0 9 55.45 1.31 1.6570 2 4 6 55.45 1.39 1.6570 4 2 6 55.81 2.77 1.6471 2 1 9 55.81 2.85 1.6471 1 2 9 56.82 1.03 1.6202 1 6 3 57.28 6.35 1.6085 4 4 0 61.59 4.99 1.5058 4 0 9 62.97 1.02 1.4761 7 1 0 67.94 8.85 1.3798 4 4 6 69.74 5.88 1.3484 8 0 3 70.11 3.38 1.3422 0 0 12 73.17 1.73 1.2934 1 7 6 73.17 2.16 1.2934 7 1 6 76.58 1.97 1.2441 6 3 6 76.58 1.82 1.2441 3 6 6 77.01 1.04 1.2382 9 0 0 79.22 1.55 1.2092 4 0 12 89.06 2.44 1.0993 8 0 9 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.