Alloriite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070560 Rastsvetaeva R K, Ivanova A G, Chukanov N V, Verin I A Doklady Earth Sciences 415 (2007) 815-819 Crystal structure of alloriite Locality: Sabatino volcanic complex, Latium, Italy AMCSD#0013825 CELL PARAMETERS: 12.9090 12.9090 21.3080 90.000 90.000 120.000 SPACE GROUP: P31c ATOM X Y Z OCCUPANCY ISO(B) Si 0.25060 -0.00020 0.49500 1.000 1.690 Si 0.91980 0.58320 0.36930 1.000 1.620 Si 0.00260 0.25390 0.24610 1.000 1.750 Si 0.92000 0.58350 0.12220 1.000 1.630 Al 0.74510 0.99980 0.99510 1.000 1.760 Al 0.08320 0.40670 0.86930 1.000 1.780 Al 0.00380 0.74640 0.74610 1.000 1.610 Al 0.08320 0.40670 0.62220 1.000 1.830 O 0.65870 0.00280 0.18460 1.000 2.900 O 0.00120 0.32950 0.18580 1.000 3.200 O 0.99720 0.65760 0.31060 1.000 3.100 O 0.00120 0.32660 0.30910 1.000 3.400 O 0.22470 0.10590 0.24680 1.000 2.800 O 0.66900 0.01620 0.43130 1.000 3.300 O 0.33440 0.01270 0.43640 1.000 3.400 O 0.66730 0.01780 0.05710 1.000 2.900 O 0.33840 0.01450 0.05250 1.000 3.100 O 0.11470 0.23540 0.00760 1.000 3.800 O 0.11460 0.23710 0.48730 1.000 4.700 O 0.12270 0.24820 0.24760 1.000 4.000 O 0.54260 0.46140 0.12270 1.000 4.200 O 0.45930 0.54220 0.87170 1.000 3.700 O 0.45020 0.23180 0.12930 1.000 2.700 O 0.44700 0.23100 0.36520 1.000 3.400 Ca 0.66670 0.33340 0.14000 0.800 3.310 Ca 0.66670 0.33340 0.10480 0.200 2.200 Ca 0.66670 0.33340 0.35810 0.750 4.210 Ca 0.66670 0.33340 0.32760 0.250 4.000 Ca 0.00000 0.00000 0.20590 0.230 4.690 K 0.21740 0.43410 0.37320 0.720 2.890 Na 0.22340 0.44520 0.35500 0.280 1.000 Na 0.21900 0.43760 0.12460 1.000 2.500 Na 0.49580 0.51320 0.24630 0.810 2.210 Na 0.47800 0.52900 0.25740 0.190 2.800 Na -0.00080 0.49660 0.49620 0.800 2.440 Na 0.55000 0.48700 -0.00800 0.200 6.700 Na 0.00000 0.00000 0.25300 0.770 4.700 Na 0.00000 0.00000 0.49930 0.750 4.400 Na 0.00000 0.00000 0.44300 0.250 4.200 S 0.33340 0.66670 0.46750 0.800 3.800 S 0.33340 0.66670 0.48470 0.200 1.600 O 0.21400 0.60900 0.44280 0.680 3.700 O 0.20700 0.60300 0.47400 0.320 3.700 O 0.66670 0.33340 0.04600 0.800 3.900 S 0.33340 0.66670 0.24730 0.700 2.950 O 0.21320 0.60000 0.22340 0.700 3.500 S 0.33340 0.66670 0.02070 0.750 2.970 O 0.20700 0.60320 0.04050 1.000 4.750 O 0.66670 0.33340 0.44930 0.610 5.100 S 0.33340 0.66670 0.06600 0.250 2.500 O 0.33340 0.66670 0.13600 0.250 4.200 C 0.33340 0.66670 0.30400 0.310 3.900 Oc 0.23600 0.61600 0.29700 0.300 5.300 Wa 0.00000 0.00000 0.36100 0.750 3.500 Wa 0.00000 0.00000 0.40100 0.250 4.300 Wa 0.00000 0.00000 0.12170 0.780 4.600 Wa 0.06700 0.04600 0.11400 0.220 3.600 Wa 0.61100 0.20900 0.24000 0.230 3.500 Cl 0.66670 0.33340 0.24000 0.170 4.960 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 19 MAX. ABS. INTENSITY / VOLUME**2: 8.718592937 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.91 7.44 11.1795 1 0 0 8.30 1.36 10.6540 0 0 2 8.93 10.16 9.8997 1 0 1 11.47 1.60 7.7126 1 0 2 13.72 7.67 6.4545 1 1 0 14.78 7.06 5.9951 1 0 3 16.05 1.16 5.5204 2 -1 2 16.05 1.23 5.5204 1 1 2 16.39 1.79 5.4068 2 0 1 18.45 44.28 4.8090 1 0 4 21.02 4.32 4.2255 2 1 0 21.44 2.79 4.1448 3 -1 1 21.44 2.54 4.1448 2 1 1 22.33 26.01 3.9821 1 0 5 23.06 2.32 3.8563 2 0 4 23.88 71.89 3.7265 3 0 0 24.25 1.19 3.6708 3 0 1 24.51 2.68 3.6314 3 -1 3 24.51 2.52 3.6314 2 1 3 26.30 2.55 3.3890 2 0 5 26.93 50.08 3.3105 2 1 4 26.93 49.92 3.3105 3 -1 4 27.02 1.90 3.2999 3 0 3 29.10 2.76 3.0683 4 -1 1 29.10 2.75 3.0683 3 1 1 30.43 2.79 2.9371 1 0 7 31.48 4.66 2.8417 4 -1 3 31.48 4.89 2.8417 3 1 3 31.90 4.64 2.8053 3 0 5 32.02 7.24 2.7949 4 0 0 32.31 12.51 2.7711 4 0 1 33.44 6.42 2.6798 3 1 4 33.44 6.68 2.6798 4 -1 4 33.65 24.04 2.6635 0 0 8 34.49 8.47 2.6008 4 0 3 34.99 1.13 2.5648 3 2 0 35.81 3.24 2.5072 3 1 5 35.81 3.31 2.5072 4 -1 5 36.30 14.17 2.4749 4 0 4 36.84 4.03 2.4396 4 1 0 38.18 1.96 2.3575 3 0 7 38.52 3.32 2.3371 4 0 5 41.68 4.86 2.1669 3 0 8 41.99 21.89 2.1515 3 3 0 42.80 1.63 2.1127 4 2 0 43.98 1.61 2.0587 4 0 7 44.08 1.76 2.0542 2 2 8 44.08 1.72 2.0542 4 -2 8 45.16 3.01 2.0079 5 1 0 47.13 7.58 1.9282 4 0 8 48.45 2.35 1.8789 5 1 4 48.45 2.35 1.8789 6 -1 4 50.52 1.80 1.8065 4 0 9 50.75 6.07 1.7990 4 1 8 50.75 5.99 1.7990 5 -1 8 51.02 2.03 1.7902 5 2 0 52.16 2.17 1.7537 1 0 12 52.68 1.94 1.7374 7 -3 4 52.68 1.91 1.7374 4 3 4 56.19 2.72 1.6370 2 1 12 56.19 2.74 1.6370 3 -1 12 56.69 1.71 1.6237 6 1 4 56.69 1.75 1.6237 7 -1 4 57.08 7.18 1.6136 4 4 0 59.31 1.16 1.5582 7 0 3 60.52 1.09 1.5298 7 0 4 60.65 3.55 1.5268 6 0 8 61.91 3.64 1.4988 4 0 12 62.75 2.16 1.4808 7 1 0 66.08 1.46 1.4139 4 0 13 67.92 4.51 1.3801 8 -4 8 67.92 4.50 1.3801 4 4 8 69.55 6.15 1.3517 8 0 4 70.74 2.96 1.3318 0 0 16 73.12 2.03 1.2942 7 1 8 73.12 2.04 1.2942 8 -1 8 76.51 2.18 1.2451 9 -3 8 76.51 2.20 1.2451 6 3 8 76.72 2.00 1.2422 9 0 0 89.18 2.07 1.0981 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.