Davyne Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R130097 Rozenberg K A, Rastsvetaeva R K, Chukanov N V Crystallography Reports 54 (2009) 793-799 Crystal structures of oxalate-bearing cancrinite with an unusual arrangement of CO3 groups and sulfate-rich davyne Locality: Sar-e Sang mine, Badakhshan, Afghanistan _database_code_amcsd 0012420 CELL PARAMETERS: 12.8620 12.8620 5.2810 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) Na 0.15790 0.31080 0.26800 0.500 1.974 Na 0.11630 0.22920 0.26700 0.370 3.869 Ca 0.66667 0.33333 0.20420 1.000 0.869 K 0.11630 0.22920 0.26700 0.130 3.869 Si 0.08110 0.41140 0.74460 1.000 0.774 Al 0.33850 0.41020 0.74400 1.000 0.719 O 0.21280 0.42530 0.70400 1.000 1.500 O 0.10790 0.54900 0.73500 1.000 1.500 O 0.02340 0.34490 0.00730 1.000 1.500 O 0.32750 0.33580 0.02300 1.000 1.263 Cl 0.33333 0.66667 0.20790 1.000 6.711 S 0.00000 0.00000 0.26500 0.500 0.869 O 0.06900 0.11000 0.14000 0.250 4.501 O 0.03100 0.10900 0.38000 0.250 3.553 O 0.00000 0.00000 0.51000 0.500 5.448 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: 9.556530303 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.94 5.89 11.1388 1 0 0 13.77 1.44 6.4310 1 1 0 15.91 1.28 5.5694 2 0 0 18.59 77.20 4.7719 1 0 1 21.10 6.42 4.2101 1 2 0 23.97 100.00 3.7129 3 0 0 27.09 38.64 3.2920 1 2 1 27.09 40.26 3.2920 2 1 1 27.74 3.27 3.2155 2 2 0 28.90 1.23 3.0894 1 3 0 28.90 1.83 3.0894 3 1 0 29.41 6.13 3.0374 3 0 1 32.14 18.47 2.7847 4 0 0 33.61 8.30 2.6666 1 3 1 33.61 13.82 2.6666 3 1 1 33.95 33.73 2.6405 0 0 2 34.92 5.56 2.5693 1 0 2 36.48 26.88 2.4632 4 0 1 36.80 3.17 2.4426 1 1 2 36.98 3.64 2.4307 1 4 0 36.98 4.96 2.4307 4 1 0 39.16 1.08 2.3003 2 3 1 39.16 1.46 2.3003 3 2 1 41.99 2.76 2.1518 3 0 2 42.15 30.69 2.1437 3 3 0 44.39 8.60 2.0406 2 2 2 45.17 2.11 2.0072 1 3 2 45.17 1.18 2.0072 3 1 2 46.44 1.13 1.9554 2 4 1 47.45 10.99 1.9161 4 0 2 48.67 2.16 1.8708 1 5 1 48.67 2.44 1.8708 5 1 1 49.07 1.73 1.8565 6 0 0 49.65 1.31 1.8363 2 3 2 49.65 1.11 1.8363 3 2 2 49.79 1.47 1.8312 3 4 0 51.07 9.99 1.7883 1 4 2 51.07 11.68 1.7883 4 1 2 52.64 4.03 1.7388 1 0 3 52.92 4.58 1.7301 3 4 1 52.92 2.98 1.7301 4 3 1 55.19 2.50 1.6643 3 3 2 56.68 2.61 1.6241 1 2 3 56.68 2.56 1.6241 2 1 3 56.95 1.38 1.6171 1 6 1 57.31 8.56 1.6078 4 4 0 60.54 1.34 1.5295 1 3 3 60.54 2.00 1.5295 3 1 3 60.79 3.42 1.5236 7 0 1 60.79 1.57 1.5236 3 5 1 61.01 2.20 1.5187 6 0 2 61.64 1.10 1.5048 3 4 2 62.41 6.99 1.4880 4 0 3 63.00 1.47 1.4754 1 7 0 63.00 2.90 1.4754 7 1 0 67.24 1.51 1.3924 8 0 0 68.30 14.14 1.3732 4 4 2 69.86 10.53 1.3463 8 0 1 71.45 3.91 1.3203 0 0 4 73.18 1.18 1.2933 1 1 4 73.53 3.50 1.2880 1 7 2 73.53 5.57 1.2880 7 1 2 74.81 1.85 1.2691 3 4 3 74.81 1.54 1.2691 4 3 3 75.05 1.45 1.2657 8 1 1 76.59 2.28 1.2439 3 0 4 76.94 1.62 1.2392 3 6 2 76.94 1.95 1.2392 6 3 2 77.06 2.91 1.2376 9 0 0 77.50 1.52 1.2316 8 0 2 80.51 1.21 1.1930 4 0 4 81.55 1.69 1.1805 7 0 3 86.59 1.23 1.1242 3 3 4 89.81 3.51 1.0920 8 0 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.