Cuspidine Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140776 Piotrowski A, Kahlenberg V, Fischer R X American Mineralogist 85 (2000) 1534-1539 Na2Ca2(P2O7)F2, the first diphosphate of the cuspidine family Sample: single position O1 _database_code_amcsd 0002593 CELL PARAMETERS: 10.8990 10.5250 7.5240 90.000 109.520 90.000 SPACE GROUP: P2_1/n ATOM X Y Z OCCUPANCY ISO(B) Ca 0.57540 0.87670 0.66470 0.830 0.858 Na 0.57540 0.87670 0.66470 0.170 0.858 Ca 0.80700 0.10260 0.52770 0.450 0.963 Na 0.80700 0.10260 0.52770 0.550 0.963 Ca 0.81740 0.08350 0.03390 0.540 1.106 Na 0.81740 0.08350 0.03390 0.460 1.106 Ca 0.58190 0.88690 0.16250 0.190 1.246 Na 0.58190 0.88690 0.16250 0.810 1.246 P 0.12410 0.18320 0.64350 1.000 0.586 P 0.62260 0.31720 0.72960 1.000 0.573 F 0.61260 0.00220 0.92310 1.000 1.104 F 0.60970 0.00510 0.43710 1.000 1.007 O 0.09290 0.20020 0.42160 1.000 7.890 O 0.84900 0.95410 0.78850 1.000 3.196 O 0.99750 0.23200 0.65350 1.000 3.078 O 0.15060 0.04580 0.68880 1.000 2.264 O 0.99770 0.23000 0.09030 1.000 3.305 O 0.73920 0.23530 0.74660 1.000 3.287 O 0.23990 0.26590 0.74120 1.000 3.013 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 9 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 11.12289044 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.06 3.18 5.8811 0 1 1 15.14 4.65 5.8506 -1 1 1 16.85 3.77 5.2625 0 2 0 17.41 3.70 5.0942 1 0 1 18.95 4.68 4.6837 1 2 0 19.23 5.33 4.6160 2 1 0 19.36 3.52 4.5853 1 1 1 21.02 3.31 4.2260 0 2 1 24.21 2.77 3.6757 2 2 0 24.32 2.49 3.6602 1 2 1 24.47 3.65 3.6381 -2 2 1 24.81 4.55 3.5886 -3 0 1 25.11 2.57 3.5458 0 0 2 25.31 2.78 3.5191 -2 0 2 26.24 1.26 3.3966 -3 1 1 26.53 4.90 3.3602 0 1 2 26.71 4.59 3.3375 -2 1 2 26.85 9.69 3.3200 1 3 0 27.39 23.63 3.2562 3 1 0 28.38 4.85 3.1446 0 3 1 29.18 100.00 3.0603 -1 2 2 30.14 2.44 2.9649 -3 2 1 30.40 15.32 2.9406 0 2 2 30.56 15.55 2.9253 -2 2 2 30.87 22.55 2.8970 2 3 0 31.16 51.24 2.8701 3 2 0 33.74 3.59 2.6564 3 1 1 34.94 8.80 2.5681 4 0 0 35.21 5.54 2.5490 1 4 0 35.24 3.44 2.5471 2 0 2 35.66 3.32 2.5176 -4 0 2 36.01 3.22 2.4939 0 3 2 36.15 2.99 2.4846 -2 3 2 36.29 5.06 2.4756 2 1 2 36.67 3.24 2.4505 3 3 0 36.70 4.72 2.4485 -4 1 2 37.06 1.06 2.4258 -1 1 3 39.03 6.06 2.3080 4 2 0 39.12 4.43 2.3026 1 3 2 39.38 4.23 2.2880 -3 3 2 41.90 1.90 2.1561 -1 4 2 41.99 1.23 2.1519 1 0 3 43.37 1.01 2.0864 3 4 0 43.91 3.14 2.0622 1 5 0 43.93 7.46 2.0612 2 3 2 44.28 7.30 2.0454 -4 3 2 44.95 9.02 2.0165 5 1 0 45.52 2.24 1.9928 1 4 2 45.75 2.23 1.9833 -3 4 2 45.91 4.07 1.9765 3 2 2 45.97 1.60 1.9741 -4 2 3 46.37 3.89 1.9581 -5 2 2 48.39 24.59 1.8809 -2 0 4 49.83 11.88 1.8301 2 4 2 50.15 11.38 1.8191 -4 4 2 50.42 1.53 1.8101 0 5 2 50.52 1.45 1.8065 -2 5 2 50.92 1.57 1.7933 3 5 0 51.15 2.69 1.7858 4 1 2 51.68 2.60 1.7688 -6 1 2 52.83 12.38 1.7328 1 5 2 53.04 12.41 1.7265 -3 5 2 54.28 3.65 1.6899 6 1 0 55.51 1.18 1.6554 -4 4 3 56.20 1.62 1.6366 1 1 4 56.80 1.51 1.6209 -5 1 4 56.86 1.01 1.6194 5 4 0 57.22 2.30 1.6100 4 3 2 57.71 2.26 1.5975 -6 3 2 58.31 2.26 1.5823 0 3 4 58.40 4.37 1.5803 1 2 4 58.70 2.25 1.5728 -4 3 4 58.98 4.07 1.5661 -5 2 4 59.73 3.85 1.5482 5 1 2 60.30 3.57 1.5349 -7 1 2 62.42 2.68 1.4877 1 7 0 63.25 2.63 1.4703 5 5 0 64.31 2.73 1.4485 4 6 0 64.59 6.41 1.4430 2 7 0 66.10 2.16 1.4136 7 2 0 66.41 1.00 1.4076 -5 0 5 67.74 2.12 1.3834 3 1 4 68.62 2.05 1.3676 -7 1 4 69.00 1.13 1.3611 6 1 2 69.62 1.06 1.3505 -8 1 2 70.57 1.12 1.3345 1 1 5 70.60 1.59 1.3341 5 6 0 78.40 1.74 1.2198 -3 2 6 83.56 1.72 1.1571 4 7 2 83.83 1.52 1.1540 8 4 0 83.97 1.64 1.1524 -6 7 2 84.49 1.44 1.1467 0 7 4 84.82 1.43 1.1431 -4 7 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.