Thomasclarkite-(Y) Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110186 Grice J D, Gault R A The Canadian Mineralogist 36 (1998) 1293-1300 Thomasclarkite-(Y), a new sodium - rare-earth-element bicarbonate mineral species from Mont Saint-Hilaire, Quebec Note: z-coodinate for OH2 changed. Locality: Mont Saint-Hilaire, Quebec, Canada _database_code_amcsd 0005579 CELL PARAMETERS: 4.5660 13.0680 4.5670 90.000 90.002 90.000 SPACE GROUP: P2 ATOM X Y Z OCCUPANCY ISO(B) Na 0.00000 0.31900 0.00000 1.000 3.395 Y 0.00000 0.00000 0.00000 1.000 1.650 C 0.00000 0.78190 0.00000 1.000 2.448 O 0.81400 0.83200 0.20400 1.000 3.869 OH 0.00000 0.68060 0.00000 1.000 2.132 OH 0.16900 0.16730 0.21000 1.000 3.790 OH 0.19900 -0.03800 0.50000 1.000 2.527 Wa 0.20500 0.39110 0.49900 1.000 4.501 Wa 0.82400 0.60800 0.48700 1.000 5.369 Wa 0.50000 0.04770 0.50000 1.000 3.316 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 26.34954698 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.76 100.00 13.0680 0 1 0 13.55 16.78 6.5340 0 2 0 19.44 38.88 4.5660 1 0 0 20.39 16.34 4.3560 0 3 0 20.60 16.37 4.3113 0 1 1 20.61 5.41 4.3105 1 1 0 23.77 1.74 3.7427 1 2 0 27.62 6.41 3.2291 -1 0 1 27.63 7.26 3.2289 1 0 1 28.32 8.26 3.1518 1 3 0 28.47 12.64 3.1348 -1 1 1 28.47 10.75 3.1347 1 1 1 30.89 2.93 2.8949 -1 2 1 30.89 2.69 2.8948 1 2 1 33.73 8.08 2.6571 0 4 1 33.73 1.16 2.6569 1 4 0 34.31 8.05 2.6136 0 5 0 34.58 5.51 2.5941 -1 3 1 34.58 5.42 2.5940 1 3 1 39.23 3.99 2.2966 -1 4 1 39.23 5.67 2.2965 1 4 1 39.46 6.67 2.2835 0 0 2 39.74 3.75 2.2683 1 5 0 40.09 2.60 2.2489 2 1 0 41.46 2.13 2.1780 0 6 0 41.91 4.69 2.1557 0 2 2 41.92 1.01 2.1552 2 2 0 44.35 1.73 2.0424 -1 0 2 44.35 1.60 2.0423 1 0 2 44.36 3.31 2.0421 -2 0 1 44.36 3.20 2.0420 2 0 1 44.60 1.08 2.0315 1 5 1 44.81 10.23 2.0225 0 3 2 44.82 3.03 2.0221 2 3 0 46.18 5.15 1.9659 0 6 1 46.18 3.29 1.9658 1 6 0 46.59 1.04 1.9493 1 2 2 46.60 1.87 1.9491 2 2 1 48.66 3.30 1.8714 2 4 0 49.28 3.07 1.8492 -1 3 2 49.28 2.70 1.8492 1 3 2 49.28 3.11 1.8490 -2 3 1 49.28 3.49 1.8490 2 3 1 50.55 2.24 1.8057 -1 6 1 50.55 2.17 1.8056 1 6 1 52.99 1.25 1.7281 0 7 1 52.99 1.12 1.7280 1 7 0 53.27 1.50 1.7196 0 5 2 57.25 1.50 1.6092 -2 5 1 57.25 1.07 1.6091 2 5 1 57.52 1.09 1.6023 -2 1 2 57.52 1.18 1.6023 2 1 2 64.54 1.06 1.4439 -3 0 1 67.71 1.43 1.3837 0 9 1 68.45 1.06 1.3706 -3 3 1 68.45 1.21 1.3706 3 3 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.