Afghanite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070558 Ballirano P, Bonaccorsi E, Maras A, Merlino S European Journal of Mineralogy 9 (1997) 21-30 Crystal structure of afghanite, the eight-layer member of the cancrinite-group: evidence for long-range Si,Al ordering CELL PARAMETERS: 12.7700 12.7700 21.4360 90.000 90.000 120.000 SPACE GROUP: P31c ATOM X Y Z OCCUPANCY ISO(B) Si 0.25300 0.00000 0.49500 1.000 0.387 Al 0.74120 0.00000 0.99520 1.000 0.924 Si 0.92340 0.58490 0.36870 1.000 0.719 Al 0.07840 0.40320 0.86840 1.000 0.695 Si 0.00560 0.25700 0.24450 1.000 0.719 Al 0.00400 0.74240 0.74500 1.000 0.450 Si 0.92320 0.58510 0.12170 1.000 0.592 Al 0.07830 0.40350 0.62200 1.000 0.553 O 0.34200 0.33300 0.67730 1.000 2.006 O 0.66900 0.68000 0.18200 1.000 1.532 O 0.34800 0.34500 0.80620 1.000 1.271 O 0.66300 0.66800 0.30200 1.000 1.532 O 0.12200 0.88700 0.74620 1.000 1.161 O 0.33600 0.33500 0.42810 1.000 2.100 O 0.67400 0.67700 0.93350 1.000 1.690 O 0.35160 0.34240 0.05540 1.000 1.208 O 0.65800 0.66900 0.55080 1.000 1.737 O 0.12100 0.88300 0.00280 1.000 2.448 O 0.11700 0.88700 0.49470 1.000 1.713 O 0.11800 0.88400 0.24910 1.000 1.761 O 0.45800 0.54650 0.62570 1.000 2.313 O 0.45620 0.54820 0.87500 1.000 1.595 O 0.21130 0.77320 0.62640 1.000 1.642 O 0.21280 0.77150 0.86600 1.000 1.484 Ca 0.00000 0.00000 0.00000 1.000 1.382 Ca 0.00000 0.00000 0.25000 1.000 1.287 Ca 0.33333 0.66667 0.62960 0.900 1.034 Ca 0.33333 0.66667 0.66000 0.100 1.034 Ca 0.33333 0.66667 0.87910 0.900 1.161 Ca 0.33333 0.66667 0.85300 0.100 1.161 Cl 0.00000 0.00000 0.12370 1.000 5.535 Cl 0.00000 0.00000 0.37390 1.000 6.285 Cl 0.33333 0.66667 0.75270 0.900 9.135 F 0.40180 0.59950 0.74520 0.033 3.948 K 0.44320 0.22350 0.86510 0.170 3.056 Ca 0.44320 0.22350 0.86510 0.060 3.056 Na 0.44320 0.22350 0.86510 0.270 3.056 K 0.38600 0.19900 0.86000 0.170 3.056 Ca 0.38600 0.19900 0.86000 0.060 3.056 Na 0.38600 0.19900 0.86000 0.270 3.056 K 0.50540 0.50140 0.99120 0.305 2.977 Ca 0.50540 0.50140 0.99120 0.145 2.977 Na 0.50540 0.50140 0.99120 0.550 2.977 K 0.52110 0.48450 0.74120 0.015 3.150 Ca 0.52110 0.48450 0.74120 0.008 3.150 Na 0.52110 0.48450 0.74120 0.970 3.150 K 0.42300 0.21000 0.62380 0.067 2.692 Ca 0.42300 0.21000 0.62380 0.030 2.692 Na 0.42300 0.21000 0.62380 0.410 2.692 K 0.45600 0.23600 0.61630 0.060 2.692 Ca 0.45600 0.23600 0.61630 0.030 2.692 Na 0.45600 0.23600 0.61630 0.410 2.692 S 0.33333 0.66667 0.24750 1.000 3.387 S 0.33333 0.66667 0.46250 1.000 3.514 S 0.33333 0.66667 0.03010 1.000 4.201 O 0.44400 0.74400 0.27800 0.333 7.264 O 0.40000 0.61900 0.20800 0.333 9.262 O 0.40000 0.64000 0.29600 0.333 10.951 O 0.43200 0.76200 0.21400 0.333 14.962 O 0.33333 0.66667 0.52310 1.000 9.885 O 0.21100 0.60800 0.44200 1.000 6.909 O 0.20600 0.58700 0.07300 0.333 12.799 O 0.21500 0.60800 0.04200 0.667 9.878 O 0.26500 0.63500 0.97000 0.333 12.602 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 8.912285697 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.99 1.19 11.0591 1 0 0 8.25 1.57 10.7180 0 0 2 9.00 2.36 9.8282 1 0 1 11.50 1.14 7.6965 1 0 2 13.87 1.01 6.3850 1 1 0 14.76 9.15 6.0016 1 0 3 16.54 2.44 5.3590 0 0 4 16.56 1.14 5.3543 2 0 1 18.40 47.02 4.8226 1 0 4 21.26 2.67 4.1800 2 1 0 21.65 1.36 4.1048 1 1 4 21.65 1.18 4.1048 2 -1 4 21.66 1.78 4.1027 3 -1 1 21.66 2.06 4.1027 2 1 1 22.24 27.05 3.9973 1 0 5 24.14 100.00 3.6864 3 0 0 24.68 3.04 3.6080 3 -1 3 24.68 2.95 3.6080 2 1 3 26.30 3.31 3.3881 2 0 5 27.05 46.63 3.2959 3 -1 4 27.05 45.74 3.2959 2 1 4 27.22 2.07 3.2761 3 0 3 27.95 4.12 3.1925 2 2 0 29.41 1.71 3.0372 3 0 4 29.42 2.56 3.0363 4 -1 1 29.42 2.66 3.0363 3 1 1 30.28 5.48 2.9512 1 0 7 31.75 3.02 2.8185 3 1 3 31.75 3.63 2.8185 4 -1 3 32.02 3.82 2.7952 3 0 5 32.38 9.09 2.7648 4 0 0 32.65 1.99 2.7427 4 -2 4 32.65 1.68 2.7427 2 2 4 32.66 9.90 2.7421 4 0 1 33.44 32.63 2.6795 0 0 8 33.67 4.67 2.6621 3 1 4 33.67 4.67 2.6621 4 -1 4 34.44 2.81 2.6042 1 0 8 34.79 9.17 2.5785 4 0 3 36.00 3.45 2.4946 3 1 5 36.00 3.42 2.4946 4 -1 5 36.57 24.83 2.4571 4 0 4 37.26 5.95 2.4133 4 1 0 38.67 1.03 2.3284 1 0 9 38.75 5.70 2.3235 4 0 5 40.80 1.01 2.2118 5 0 0 41.67 2.66 2.1674 3 0 8 41.68 1.55 2.1671 3 1 7 41.68 1.77 2.1671 4 -1 7 42.47 28.85 2.1283 3 3 0 43.29 2.05 2.0900 4 2 0 44.13 4.86 2.0524 2 2 8 44.13 5.05 2.0524 4 -2 8 44.13 3.32 2.0521 4 0 7 45.68 1.06 1.9863 5 1 0 46.65 1.06 1.9471 6 -2 4 46.65 1.15 1.9471 4 2 4 47.24 9.44 1.9241 4 0 8 48.90 2.38 1.8625 5 1 4 48.90 2.66 1.8625 6 -1 4 49.45 1.87 1.8432 6 0 0 50.37 1.05 1.8116 7 -3 1 50.58 2.17 1.8045 4 0 9 50.92 10.83 1.7932 4 1 8 50.92 10.63 1.7932 5 -1 8 51.61 1.51 1.7709 5 2 0 51.85 4.22 1.7635 1 0 12 52.50 1.12 1.7430 6 0 4 53.20 2.94 1.7217 7 -3 4 53.20 3.12 1.7217 4 3 4 55.98 2.21 1.6426 2 1 12 55.98 2.24 1.6426 3 -1 12 57.27 1.26 1.6087 6 1 4 57.27 1.46 1.6087 7 -1 4 57.76 8.70 1.5963 4 4 0 59.92 1.17 1.5436 3 1 12 59.92 1.15 1.5436 4 -1 12 59.97 1.21 1.5426 7 0 3 61.02 2.51 1.5186 6 0 8 61.16 2.26 1.5154 7 0 4 61.84 6.24 1.5004 4 0 12 63.51 3.93 1.4648 7 1 0 65.96 1.73 1.4162 4 0 13 68.41 7.12 1.3714 8 -4 8 68.41 7.03 1.3714 4 4 8 70.26 4.78 1.3398 0 0 16 70.33 8.49 1.3386 8 0 4 71.74 1.42 1.3157 8 0 5 73.71 4.42 1.2853 8 -1 8 73.71 4.56 1.2853 7 1 8 74.46 1.28 1.2742 7 -3 12 74.46 1.28 1.2742 4 3 12 75.50 1.96 1.2592 3 0 16 77.16 2.44 1.2362 6 3 8 77.16 2.42 1.2362 9 -3 8 77.71 2.55 1.2288 9 0 0 79.50 1.09 1.2057 4 0 16 81.30 1.08 1.1834 7 0 12 89.68 3.67 1.0933 8 0 12 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.