Ashcroftine-(Y) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110189 Moore P B, Sen Gupta P K, Schlemper E O, Merlino S American Mineralogist 72 (1987) 1176-1189 Ashcroftine, ca. K10Na10(Y,Ca)24(OH)4(CO3)16(Si56O140).16H2O, a structure with enormous polyanions Sample: investigated by Moore, Sen Gupta, Schlemper _database_code_amcsd 0001129 CELL PARAMETERS: 24.1080 24.1080 17.4700 90.000 90.000 90.000 SPACE GROUP: I4/mmm ATOM X Y Z OCCUPANCY ISO(B) Si 0.24140 0.15100 0.41280 1.000 1.066 Si 0.26970 0.06350 0.29450 1.000 1.479 Si 0.21880 0.06300 0.13390 1.000 1.448 O 0.23710 0.09350 0.36440 1.000 2.037 O 0.22350 0.06190 0.22640 1.000 2.066 O 0.30180 0.17800 0.40340 1.000 1.624 O 0.26820 0.09700 0.09580 1.000 1.716 O 0.32470 0.09580 0.26950 1.000 1.629 O 0.15950 0.08750 0.11600 1.000 4.245 O 0.19120 0.19120 0.38480 1.000 1.066 O 0.22970 0.13220 0.50000 1.000 1.748 O 0.28070 0.00000 0.32050 1.000 2.045 O 0.22000 0.00000 0.10330 1.000 2.861 C 0.40020 0.00000 0.15820 1.000 3.511 O 0.42610 0.04690 0.17130 1.000 3.969 O 0.35290 0.00000 0.13150 1.000 6.027 C 0.37090 0.09230 0.50000 1.000 3.461 O 0.35960 0.06930 0.43530 1.000 2.450 O 0.39320 0.14110 0.50000 1.000 2.184 OH 0.24730 0.24730 0.50000 1.000 0.450 O 0.12640 0.12640 0.27820 1.000 5.622 O 0.50000 0.00000 0.00000 1.000 2.377 Y 0.35560 0.11520 0.14680 1.000 1.466 Y 0.26790 0.16180 0.00000 1.000 1.169 K 0.27040 0.00000 0.50000 1.000 4.672 K 0.30570 0.00000 0.00000 1.000 4.585 Na 0.50000 0.00000 0.25000 1.000 3.145 Si 0.13360 0.13360 0.06220 0.380 0.229 Si 0.09860 0.09860 0.09050 0.390 0.892 K 0.21580 0.21580 0.20570 0.300 10.483 Na 0.41810 0.00000 0.39240 0.450 2.866 Na 0.39000 0.00000 0.35850 0.280 2.935 Na 0.00000 0.00000 0.00000 0.420 1.500 OH 0.18590 0.18590 0.07720 0.490 3.250 OH 0.05320 0.05320 0.12700 0.300 2.740 OH 0.14410 0.10860 0.00000 0.130 0.445 O 0.09830 0.09830 0.00000 0.540 2.613 OH 0.10360 0.00000 0.00000 0.360 4.751 OH 0.17330 0.17330 0.00000 0.500 5.237 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 22 +/- 22 +/- 16 MAX. ABS. INTENSITY / VOLUME**2: 48.31074321 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 5.18 100.00 17.0469 1 1 0 6.25 22.49 14.1462 1 0 1 7.33 40.36 12.0540 2 0 0 10.13 2.01 8.7350 0 0 2 10.38 4.80 8.5235 2 2 0 11.61 7.49 7.6236 3 1 0 12.51 10.23 7.0731 2 0 2 14.52 6.40 6.1004 2 2 2 14.70 4.82 6.0270 4 0 0 15.59 1.60 5.6823 3 3 0 16.44 4.46 5.3907 4 2 0 18.82 1.29 4.7154 3 0 3 19.10 1.38 4.6478 5 0 1 20.22 1.33 4.3914 3 2 3 20.33 2.31 4.3675 0 0 4 20.84 2.13 4.2617 4 4 0 21.54 1.36 4.1261 4 1 3 22.12 1.03 4.0180 6 0 0 23.22 1.93 3.8302 4 4 2 24.18 3.09 3.6805 5 4 1 24.38 1.12 3.6503 6 0 2 25.09 2.64 3.5492 5 2 3 25.18 4.27 3.5366 4 0 4 25.50 1.84 3.4936 6 2 2 26.14 1.82 3.4094 7 1 0 27.22 1.30 3.2765 6 1 3 27.81 3.41 3.2082 5 1 4 28.59 6.84 3.1223 6 4 2 28.83 3.09 3.0967 3 2 5 29.20 2.24 3.0583 6 3 3 29.64 2.15 3.0135 8 0 0 30.15 4.66 2.9644 7 0 3 31.16 1.38 2.8701 1 1 6 31.62 1.19 2.8292 5 0 5 31.62 2.97 2.8292 4 3 5 32.93 1.28 2.7200 3 1 6 33.24 4.96 2.6954 8 4 0 33.34 3.06 2.6875 7 1 4 33.76 1.44 2.6547 6 4 4 35.01 1.67 2.5631 7 3 4 35.35 1.16 2.5392 8 3 3 35.85 1.18 2.5052 6 3 5 36.94 2.73 2.4336 9 0 3 39.28 1.33 2.2937 8 4 4 41.34 1.33 2.1837 0 0 8 42.17 1.38 2.1430 7 3 6 43.21 1.25 2.0935 9 2 5 43.79 1.53 2.0672 10 6 0 51.85 1.66 1.7634 13 4 1 52.35 1.56 1.7475 9 4 7 53.50 1.38 1.7127 10 9 3 53.56 1.13 1.7109 9 7 6 64.48 1.15 1.4451 13 4 7 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.