Cancrinite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R100110 Hassan I, Antao S M, Parise J B American Mineralogist 91 (2006) 1117-1124 Cancrinite: Crystal structure, phase transitions, and dehydration behaviour with temperature Locality: Dungannon Township, Bancroft, Ontario, Canada Sample: SC20 _database_code_amcsd 0004164 CELL PARAMETERS: 12.6100 12.6100 5.1171 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) Na 0.66667 0.33333 0.13390 1.000 3.877 Na 0.12320 0.24900 0.29590 0.670 3.877 Ca 0.12320 0.24900 0.29590 0.250 3.877 Al 0.07520 0.41040 0.75100 1.000 0.576 Si 0.32770 0.41040 0.75000 1.000 0.576 C 0.00000 0.00000 0.67290 0.380 3.514 C 0.00000 0.00000 0.91340 0.380 3.514 O 0.20270 0.40430 0.65740 1.000 1.287 O 0.11310 0.56350 0.72810 1.000 1.287 O 0.02950 0.34870 0.06100 1.000 1.287 O 0.31310 0.35660 0.04390 1.000 1.287 O 0.05720 0.11630 0.67290 0.380 3.514 O 0.05870 0.11940 0.91340 0.380 3.514 Wa 0.66667 0.33333 0.68750 1.000 1.974 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 10 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 9.013381810 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 8.10 2.68 10.9206 1 0 0 14.05 33.71 6.3050 1 1 0 16.23 1.30 5.4603 2 0 0 19.15 65.48 4.6336 1 0 1 21.53 5.62 4.1276 2 1 0 23.83 4.70 3.7338 2 0 1 24.45 54.85 3.6402 3 0 0 27.77 51.51 3.2127 1 2 1 27.77 48.49 3.2127 2 1 1 29.49 2.08 3.0288 1 3 0 29.49 1.67 3.0288 3 1 0 30.13 5.30 2.9662 3 0 1 32.80 32.93 2.7301 4 0 0 34.41 11.67 2.6065 1 3 1 34.41 7.35 2.6065 3 1 1 35.07 26.42 2.5585 0 0 2 36.05 5.65 2.4911 1 0 2 37.33 23.31 2.4088 4 0 1 37.75 2.35 2.3831 1 4 0 37.75 1.37 2.3831 4 1 0 38.87 1.10 2.3168 2 0 2 40.07 4.14 2.2501 2 3 1 40.07 5.45 2.2501 3 2 1 41.34 2.23 2.1841 5 0 0 41.81 3.90 2.1603 1 4 1 41.81 3.93 2.1603 4 1 1 43.04 20.57 2.1017 3 3 0 43.22 8.56 2.0932 3 0 2 45.14 6.51 2.0088 5 0 1 47.50 2.00 1.9140 2 4 1 48.78 10.21 1.8669 4 0 2 50.86 1.86 1.7953 4 3 0 50.86 1.15 1.7953 3 4 0 51.02 3.96 1.7901 2 3 2 51.02 4.48 1.7901 3 2 2 52.32 2.66 1.7487 2 5 0 52.32 1.15 1.7487 5 2 0 52.47 4.87 1.7438 1 4 2 52.47 4.24 1.7438 4 1 2 54.14 1.36 1.6941 3 4 1 54.14 2.62 1.6941 4 3 1 54.44 1.89 1.6853 1 0 3 55.30 1.13 1.6612 5 0 2 55.54 1.23 1.6547 2 5 1 56.52 3.32 1.6281 2 0 3 56.68 2.66 1.6240 3 3 2 58.26 3.29 1.5836 1 6 1 58.26 3.91 1.5836 6 1 1 58.55 4.69 1.5764 1 2 3 58.55 4.52 1.5764 2 1 3 58.56 6.05 1.5762 4 4 0 59.23 1.67 1.5601 5 3 0 62.21 3.65 1.4923 7 0 1 62.21 2.42 1.4923 5 3 1 62.21 1.33 1.4923 3 5 1 62.49 2.41 1.4862 1 3 3 62.49 1.57 1.4862 3 1 3 62.64 5.36 1.4831 6 0 2 64.13 3.01 1.4522 6 2 1 64.13 3.10 1.4522 2 6 1 64.41 5.93 1.4466 4 0 3 64.41 3.64 1.4465 1 7 0 64.41 1.70 1.4465 7 1 0 66.29 2.21 1.4099 3 2 3 66.29 1.79 1.4099 2 3 3 68.77 1.25 1.3651 8 0 0 70.12 7.51 1.3420 4 4 2 71.53 8.34 1.3189 8 0 1 73.59 1.06 1.2871 5 1 3 73.59 1.23 1.2871 1 5 3 74.12 1.23 1.2793 0 0 4 75.50 1.82 1.2592 7 1 2 75.50 3.09 1.2592 1 7 2 75.89 2.16 1.2537 1 1 4 76.88 1.14 1.2401 1 8 1 77.13 1.04 1.2366 3 4 3 77.13 1.77 1.2366 4 3 3 78.89 1.09 1.2134 9 0 0 79.02 1.66 1.2118 6 3 2 79.02 2.08 1.2118 3 6 2 79.60 1.10 1.2044 8 0 2 80.37 1.16 1.1947 7 3 1 81.14 1.36 1.1854 2 2 4 83.44 1.23 1.1584 4 0 4 84.08 1.33 1.1512 7 0 3 85.80 1.71 1.1325 2 6 3 85.80 1.75 1.1325 6 2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.