Sincosite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141155 Kang H Y, Lee W C, Wang S L Inorganic Chemistry 31 (1992) 4743-4748 Hydrothermal synthesis and structural characterization of four layered vanadyl(IV) phosphate hydrates A(VO)2(PO4)2*4H2O (A=Co,Ca,Sr,Pb) Locality: synthetic _database_code_amcsd 0012705 CELL PARAMETERS: 6.3180 6.3150 6.5680 106.810 94.000 90.040 SPACE GROUP: P1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.65020 0.90100 0.49830 1.000 1.240 V 0.34220 0.86250 0.94130 1.000 0.458 V 0.85040 0.42920 0.12180 1.000 0.466 P 0.34250 0.39780 0.03670 1.000 0.482 P 0.84300 0.89870 0.02350 1.000 0.442 O 0.38390 0.92410 0.19440 1.000 0.947 O 0.35080 0.53420 0.87750 1.000 0.790 O 0.03130 0.82790 0.88760 1.000 0.790 O 0.31420 0.15890 0.89910 1.000 0.869 O 0.64730 0.87430 0.86530 1.000 0.711 O 0.30900 0.77440 0.56080 1.000 0.947 H 0.25990 0.88970 0.55310 1.000 3.948 H 0.25170 0.65060 0.45370 1.000 3.948 O 0.83540 0.35710 -0.12990 1.000 1.342 O 0.81920 0.75600 0.17380 1.000 0.687 O 0.16320 0.46870 0.18680 1.000 0.782 O 0.54590 0.43440 0.18750 1.000 0.790 O 0.87080 0.13510 0.17200 1.000 0.774 O 0.85160 0.55970 0.50170 1.000 1.105 H 0.77240 0.46340 0.54010 1.000 3.948 H 0.97180 0.51090 0.53690 1.000 3.948 O 0.53400 0.27010 0.53420 1.000 1.263 H 0.41240 0.35350 0.62350 1.000 3.948 H 0.53880 0.32560 0.41910 1.000 3.948 O 0.00790 0.06240 0.54030 1.000 1.342 H 0.00780 0.15220 0.46070 1.000 3.948 H 0.07060 -0.03560 0.46310 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 5 +/- 5 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 11.68322522 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.06 9.04 6.3011 1 0 0 14.12 100.00 6.2705 0 0 1 14.66 12.77 6.0437 0 1 0 17.17 11.46 5.1634 0 -1 1 19.23 4.91 4.6166 -1 0 1 20.13 2.88 4.4101 -1 1 0 20.58 1.20 4.3148 1 1 0 20.70 24.65 4.2907 1 0 1 21.80 2.61 4.0776 -1 -1 1 23.21 13.38 3.8317 0 1 1 28.00 15.16 3.1862 0 -1 2 28.33 39.26 3.1506 2 0 0 28.47 28.13 3.1353 0 0 2 28.84 33.78 3.0958 0 -2 1 29.56 49.75 3.0219 0 2 0 30.82 35.30 2.9015 -2 0 1 30.91 9.73 2.8926 -1 0 2 32.33 5.96 2.7690 2 1 0 32.40 4.33 2.7637 1 -2 1 32.58 7.64 2.7482 -1 2 0 32.68 6.24 2.7405 -2 -1 1 32.73 25.35 2.7361 2 0 1 32.82 2.60 2.7286 1 0 2 33.16 1.03 2.7018 1 2 0 34.75 12.76 2.5817 0 -2 2 35.89 7.55 2.5023 0 1 2 36.56 3.62 2.4578 0 2 1 37.08 2.41 2.4245 -1 -2 2 38.02 3.58 2.3666 2 1 1 38.22 4.72 2.3549 1 -2 2 38.70 3.67 2.3266 -1 2 1 38.92 2.80 2.3140 -2 -1 2 39.02 4.18 2.3083 -2 0 2 40.57 8.59 2.2234 -2 -2 1 40.93 2.82 2.2051 -2 2 0 41.16 6.61 2.1932 2 -2 1 41.41 4.16 2.1803 0 -1 3 41.87 1.70 2.1574 2 2 0 42.12 1.01 2.1453 2 0 2 43.07 1.09 2.1004 3 0 0 43.29 11.34 2.0902 0 0 3 44.43 1.86 2.0388 -2 -2 2 44.48 6.31 2.0369 -3 0 1 44.67 3.51 2.0287 -1 0 3 44.91 1.73 2.0182 1 -1 3 45.00 5.20 2.0146 0 3 0 45.40 5.66 1.9976 -3 1 0 45.43 5.20 1.9966 -1 -3 1 45.48 5.57 1.9946 1 -3 1 45.75 5.74 1.9830 -2 2 1 45.95 5.09 1.9752 0 -3 2 46.06 7.82 1.9707 3 1 0 46.60 2.14 1.9492 3 0 1 46.78 6.67 1.9419 1 0 3 47.06 2.62 1.9312 -1 3 0 47.93 2.75 1.8981 2 1 2 47.99 5.16 1.8956 2 2 1 48.20 3.19 1.8879 1 -2 3 48.65 1.82 1.8717 1 -3 2 48.87 3.29 1.8636 -1 2 2 49.17 4.82 1.8531 -2 -1 3 50.15 1.50 1.8192 0 1 3 50.50 3.35 1.8071 -3 0 2 51.51 4.67 1.7741 0 3 1 52.55 3.69 1.7415 -2 -2 3 52.66 1.73 1.7381 2 -1 3 53.22 2.96 1.7211 0 -3 3 53.39 2.04 1.7160 1 1 3 54.32 6.04 1.6889 3 0 2 54.59 2.06 1.6812 -2 2 2 54.61 1.67 1.6807 2 3 0 55.51 3.45 1.6553 2 -2 3 55.96 1.11 1.6431 1 -3 3 56.18 1.86 1.6372 0 -1 4 56.28 1.39 1.6347 -3 2 1 56.62 1.67 1.6256 -2 1 3 57.12 2.38 1.6124 -1 -1 4 57.72 1.10 1.5972 3 -2 2 58.54 6.14 1.5767 0 -4 1 58.60 7.13 1.5753 4 0 0 58.94 2.82 1.5671 -3 -1 3 59.45 4.25 1.5549 -4 0 1 59.74 4.30 1.5479 0 -4 2 60.13 2.31 1.5389 -3 0 3 60.19 1.77 1.5375 -2 -3 3 60.53 1.14 1.5296 2 1 3 61.36 2.43 1.5109 0 4 0 61.51 2.19 1.5077 0 3 2 61.76 1.70 1.5021 4 0 1 62.42 2.21 1.4877 -3 -3 1 62.54 2.11 1.4852 3 -3 1 62.61 2.48 1.4837 -1 3 2 63.57 1.60 1.4635 3 -1 3 63.72 1.29 1.4605 1 2 3 63.79 3.17 1.4591 0 -3 4 64.20 1.03 1.4508 -4 0 2 64.26 1.83 1.4495 1 3 2 64.82 1.03 1.4384 0 -4 3 64.83 1.57 1.4381 -1 -3 4 65.48 2.61 1.4255 -3 1 3 66.16 2.17 1.4125 2 -4 1 66.19 1.66 1.4118 -4 -2 1 66.31 3.32 1.4096 -4 2 0 66.42 1.30 1.4075 -1 1 4 66.42 2.97 1.4075 -2 -4 1 66.53 1.50 1.4055 1 -3 4 66.99 2.36 1.3969 -2 -4 2 67.03 1.59 1.3963 4 -2 1 69.35 1.03 1.3551 -4 2 1 70.38 1.14 1.3377 -3 -1 4 70.64 1.30 1.3335 2 3 2 70.87 2.66 1.3297 3 1 3 71.26 1.03 1.3233 -2 -4 3 71.43 1.20 1.3206 4 -2 2 73.12 1.33 1.2942 2 -4 3 73.42 1.13 1.2896 -1 -2 5 73.96 1.30 1.2816 -2 4 1 74.35 1.27 1.2758 -4 -2 3 75.01 1.51 1.2663 -1 3 3 75.32 1.13 1.2617 2 1 4 75.40 1.08 1.2607 1 -1 5 75.74 1.11 1.2558 -3 3 2 75.85 1.04 1.2543 -4 3 0 77.05 1.33 1.2377 -2 -1 5 77.05 1.24 1.2377 1 3 3 79.84 1.46 1.2013 1 -3 5 80.27 1.70 1.1960 3 3 2 81.86 1.24 1.1768 2 -1 5 82.43 1.35 1.1701 3 -3 4 84.54 1.43 1.1461 -3 -1 5 85.22 1.25 1.1387 4 -3 3 86.13 1.28 1.1290 1 1 5 86.92 1.65 1.1208 -3 3 3 87.79 1.27 1.1119 -4 -4 1 89.52 1.05 1.0949 -3 -3 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.