Yoshimuraite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R050266 McDonald A M, Grice J D, Chao G Y The Canadian Mineralogist 38 (2000) 649-656 The crystal structure of yoshimuraite, a layered Ba-Mn-Ti silicophosphate, with comments on five-coordinated Ti CELL PARAMETERS: 7.0120 14.7750 5.3979 93.630 89.860 95.570 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ba 0.33664 0.32839 0.22065 1.000 1.500 Ba 0.82198 0.39244 -0.26926 1.000 1.500 Mn 0.00000 0.00000 0.00000 1.000 0.700 Mn 0.24817 -0.00484 0.49933 1.000 0.700 Mn 0.00000 0.50000 0.00000 1.000 0.700 Ti 0.79479 0.20281 0.19897 0.780 0.800 Fe 0.79479 0.20281 0.19897 0.220 0.700 Si 0.06444 0.18813 -0.30518 1.000 0.500 Si 0.51303 0.18517 0.69546 1.000 0.500 P 0.71812 0.52290 0.25371 0.460 0.500 S 0.71812 0.52290 0.25371 0.340 1.000 Si 0.71812 0.52290 0.25371 0.170 0.500 O 0.68966 0.41905 0.23644 1.000 1.000 O 0.60802 0.23223 0.45759 1.000 1.000 O -0.00953 0.23529 -0.04731 1.000 1.000 O -0.00825 0.23654 0.45609 1.000 1.000 O 0.60787 0.23087 -0.04905 1.000 1.000 O 0.82858 0.55356 0.03761 1.000 1.000 O 0.17183 0.44764 0.51800 1.000 1.000 O 0.48855 -0.07530 0.32539 1.000 1.000 O -0.22796 0.08182 0.18342 1.000 1.000 O 0.29597 0.21492 0.69743 1.000 1.000 OH 0.26219 0.06656 0.17306 1.000 1.000 O 0.01737 0.07821 -0.32642 1.000 1.000 O 0.53965 0.57034 0.26244 1.000 1.000 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 13 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 26.24032073 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.02 100.00 14.6757 0 1 0 12.06 1.31 7.3378 0 2 0 12.68 6.61 6.9788 1 0 0 16.66 5.82 5.3216 -1 2 0 17.17 4.72 5.1641 0 -1 1 17.90 4.50 4.9565 0 1 1 18.13 5.27 4.8919 0 3 0 18.38 12.63 4.8282 1 2 0 20.79 15.90 4.2721 -1 0 1 20.87 1.82 4.2567 1 0 1 21.09 2.32 4.2133 1 -1 1 21.14 8.23 4.2022 -1 3 0 21.72 20.73 4.0917 -1 -1 1 22.37 23.38 3.9736 1 1 1 22.98 14.97 3.8702 1 -2 1 23.78 17.02 3.7414 0 -3 1 24.01 7.77 3.7068 -1 2 1 24.20 20.79 3.6773 -1 -2 1 24.26 1.03 3.6689 0 4 0 25.36 6.29 3.5124 0 3 1 25.53 11.22 3.4894 2 0 0 25.66 1.19 3.4715 -2 1 0 26.21 37.94 3.4005 1 -3 1 26.32 16.81 3.3857 -1 4 0 26.83 21.18 3.3229 2 1 0 27.21 6.99 3.2771 -2 2 0 27.59 36.86 3.2325 -1 3 1 27.85 9.37 3.2032 -1 -3 1 28.55 19.08 3.1260 0 -4 1 28.56 3.39 3.1249 1 4 0 29.28 22.28 3.0503 1 3 1 29.39 18.42 3.0389 2 2 0 29.98 13.82 2.9809 -2 3 0 30.33 14.08 2.9468 0 4 1 30.37 17.22 2.9427 1 -4 1 30.45 13.51 2.9351 0 5 0 30.58 2.68 2.9237 2 0 1 31.38 5.21 2.8511 -2 -1 1 31.60 4.69 2.8311 2 -2 1 31.90 14.01 2.8058 2 1 1 32.31 13.40 2.7708 -1 -4 1 32.33 32.74 2.7694 -2 2 1 33.26 14.66 2.6935 0 0 2 33.42 5.01 2.6808 -2 -2 1 33.44 21.61 2.6796 0 -1 2 33.84 6.40 2.6489 0 -5 1 33.85 6.17 2.6483 2 -3 1 33.96 17.07 2.6400 1 4 1 34.27 3.84 2.6163 1 5 0 34.31 3.17 2.6140 2 2 1 34.74 4.15 2.5820 0 -2 2 35.19 1.38 2.5502 1 -5 1 35.69 2.64 2.5160 -1 0 2 35.78 1.91 2.5097 1 0 2 36.25 2.53 2.4783 0 2 2 37.00 1.45 2.4296 -1 5 1 37.03 1.24 2.4276 2 -4 1 37.25 5.10 2.4141 2 4 0 37.33 1.24 2.4089 -1 -5 1 37.77 9.93 2.3816 -1 6 0 38.37 2.09 2.3458 -2 4 1 38.76 2.68 2.3234 1 -3 2 39.01 1.21 2.3091 1 2 2 39.19 1.90 2.2987 0 3 2 40.24 3.43 2.2413 1 6 0 40.26 14.05 2.2400 0 -4 2 40.72 4.58 2.2157 -1 3 2 41.33 2.66 2.1847 -3 3 0 41.50 1.79 2.1758 0 6 1 41.65 2.30 2.1686 1 -4 2 41.67 6.95 2.1675 2 4 1 41.98 2.84 2.1524 1 3 2 42.11 5.18 2.1459 2 5 0 42.11 2.63 2.1457 3 -1 1 42.26 1.45 2.1386 -3 0 1 42.31 1.01 2.1360 -2 0 2 42.32 4.28 2.1358 -3 1 1 42.41 1.19 2.1311 -1 6 1 42.47 8.35 2.1283 2 0 2 42.53 4.79 2.1256 -2 5 1 42.72 2.09 2.1165 -2 1 2 42.78 3.93 2.1137 3 -2 1 42.84 14.43 2.1110 -2 -1 2 42.89 9.14 2.1084 0 4 2 42.93 6.07 2.1066 2 -2 2 43.10 7.47 2.0988 -1 -4 2 43.14 2.09 2.0971 -3 -1 1 43.15 1.86 2.0965 0 7 0 43.30 10.10 2.0894 -3 2 1 43.57 4.06 2.0771 3 1 1 43.63 11.57 2.0744 2 1 2 43.87 7.55 2.0639 -1 7 0 44.02 1.79 2.0571 -3 4 0 44.04 5.86 2.0560 -2 2 2 44.27 4.94 2.0459 -2 -2 2 44.36 4.41 2.0423 3 -3 1 44.53 2.07 2.0347 2 -3 2 44.69 4.06 2.0277 -2 -5 1 44.90 4.42 2.0187 -3 -2 1 45.17 2.60 2.0073 -3 3 1 45.42 1.41 1.9970 0 -7 1 45.51 7.40 1.9930 2 -6 1 45.63 10.16 1.9881 3 2 1 45.68 6.84 1.9863 1 4 2 46.42 6.07 1.9562 1 7 0 47.00 2.67 1.9335 -1 -5 2 47.45 6.55 1.9159 -3 5 0 47.48 1.98 1.9150 -3 -3 1 47.52 4.97 1.9132 0 7 1 48.20 1.06 1.8878 -1 5 2 48.32 2.60 1.8837 3 4 0 49.53 2.91 1.8402 1 -6 2 50.55 2.15 1.8056 2 -7 1 50.77 1.68 1.7981 -3 -4 1 51.41 6.07 1.7775 2 6 1 51.52 4.65 1.7739 -3 6 0 51.61 2.09 1.7711 0 -8 1 51.83 1.13 1.7638 -3 0 2 52.19 10.33 1.7526 -4 1 0 52.43 4.56 1.7451 -2 7 1 52.45 1.06 1.7447 4 0 0 52.51 1.95 1.7426 3 5 0 52.68 2.56 1.7375 1 0 3 52.73 1.36 1.7361 -1 -1 3 52.82 6.03 1.7333 1 8 0 52.83 3.68 1.7330 -1 6 2 53.65 2.03 1.7085 1 1 3 53.66 1.06 1.7079 -1 -2 3 53.67 3.05 1.7077 0 -7 2 53.80 1.23 1.7039 0 8 1 54.32 2.49 1.6890 1 -7 2 54.51 2.41 1.6833 1 -3 3 54.64 4.15 1.6796 -1 2 3 54.70 1.31 1.6780 -3 -5 1 55.04 1.44 1.6685 4 -1 1 55.29 2.96 1.6615 4 2 0 55.31 1.01 1.6609 3 -4 2 55.53 1.72 1.6548 0 -4 3 55.63 2.82 1.6522 0 3 3 56.13 1.29 1.6387 3 5 1 56.13 1.55 1.6385 -4 4 0 56.45 1.53 1.6302 -1 -7 2 56.64 1.31 1.6249 1 -4 3 56.80 2.21 1.6209 -1 3 3 56.93 2.13 1.6174 2 7 1 57.24 1.07 1.6094 3 6 0 57.52 1.26 1.6023 2 -1 3 57.65 2.17 1.5991 -2 0 3 57.78 4.32 1.5958 -1 -4 3 57.81 3.11 1.5948 1 3 3 57.84 2.56 1.5943 2 0 3 57.93 1.32 1.5918 -1 7 2 57.94 1.44 1.5917 -2 -1 3 57.95 2.92 1.5915 2 -2 3 57.99 1.27 1.5903 3 -5 2 58.03 3.20 1.5894 -2 8 1 58.10 1.96 1.5876 -2 1 3 59.11 1.43 1.5630 0 -8 2 59.18 1.01 1.5611 -3 -6 1 59.56 1.13 1.5521 1 -8 2 60.11 2.69 1.5394 1 7 2 60.35 3.88 1.5337 -3 5 2 60.80 6.25 1.5235 -2 -8 1 60.86 1.08 1.5222 -1 -5 3 61.32 2.44 1.5117 3 -6 2 61.86 5.84 1.4999 2 -9 1 61.87 1.32 1.4997 -1 -8 2 62.16 2.30 1.4935 -4 5 1 62.28 1.72 1.4908 -3 -5 2 62.29 1.61 1.4905 -4 6 0 63.10 2.14 1.4734 0 8 2 63.19 1.27 1.4716 4 -1 2 63.38 1.77 1.4676 0 10 0 63.41 1.69 1.4668 -4 0 2 63.42 3.27 1.4666 4 -2 2 63.43 2.06 1.4664 -4 1 2 63.50 1.23 1.4651 -1 10 0 64.01 2.37 1.4547 -2 9 1 64.10 1.69 1.4528 -4 -1 2 64.76 1.07 1.4396 4 5 0 64.77 1.49 1.4393 0 -10 1 64.82 1.29 1.4383 4 1 2 64.90 1.42 1.4369 3 5 2 65.64 1.86 1.4224 3 -2 3 65.83 1.19 1.4186 -3 1 3 65.86 1.13 1.4181 2 7 2 66.36 1.16 1.4086 0 -7 3 66.59 1.20 1.4044 3 -3 3 66.95 1.42 1.3978 3 1 3 67.07 2.02 1.3955 -3 -2 3 67.16 1.71 1.3937 0 10 1 67.52 2.04 1.3872 -4 -3 2 67.71 1.44 1.3837 -1 -9 2 69.17 1.33 1.3582 4 3 2 69.22 1.43 1.3573 0 9 2 69.65 1.94 1.3499 5 0 1 69.71 4.16 1.3489 0 -1 4 69.84 3.78 1.3468 0 0 4 69.90 1.90 1.3458 -2 -6 3 69.93 1.29 1.3453 2 5 3 70.37 1.01 1.3380 -2 10 1 70.52 1.60 1.3354 2 -7 3 70.78 2.32 1.3312 -2 6 3 71.81 1.55 1.3146 0 -11 1 71.98 1.19 1.3118 -5 -2 1 72.58 1.07 1.3024 5 2 1 72.59 1.38 1.3024 -5 4 1 73.56 1.05 1.2876 1 11 0 74.15 1.04 1.2788 -4 8 1 74.19 1.87 1.2782 3 9 0 74.20 1.38 1.2781 -5 -3 1 74.25 1.08 1.2772 3 4 3 76.52 1.26 1.2449 -2 -2 4 77.36 1.44 1.2336 4 -9 1 77.43 1.63 1.2326 -4 -6 2 78.71 1.60 1.2157 5 -4 2 80.22 1.60 1.1966 -5 4 2 82.71 1.23 1.1667 -5 8 0 83.22 1.01 1.1609 1 -7 4 85.26 1.35 1.1383 2 -10 3 85.82 1.23 1.1323 3 9 2 86.17 1.24 1.1286 -3 12 0 87.91 1.08 1.1107 -3 -10 2 88.72 1.03 1.1026 4 9 1 89.37 1.13 1.0963 -1 -8 4 89.44 1.29 1.0956 3 -6 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.