Strontioginorite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110149 Grice J D The Canadian Mineralogist 43 (2005) 1019-1026 Strontioginorite: crystal-structure analysis and hydrogen bonding Sample: Penobsquis, Kings County, New Brunswick, Canada _database_code_amcsd 0006023 CELL PARAMETERS: 12.8210 14.4450 12.7930 90.000 101.325 90.000 SPACE GROUP: P2_1/a ATOM X Y Z OCCUPANCY ISO(B) Sr 0.61773 0.17104 0.73631 1.000 1.000 Ca 0.12691 0.21922 0.24657 1.000 1.004 B 0.39060 0.20190 -0.12340 1.000 0.916 B 0.43290 0.30280 0.05080 1.000 0.963 B 0.26320 0.19640 0.01250 1.000 0.947 B 0.57520 0.25470 -0.04260 1.000 1.058 B 0.34250 0.25790 0.19400 1.000 1.011 B 0.30410 0.05630 -0.07930 1.000 1.390 B 0.39090 0.31980 0.37900 1.000 0.869 B 0.42310 0.20270 0.53920 1.000 0.884 B 0.25530 0.31070 0.50490 1.000 0.853 B 0.57020 0.25450 0.45670 1.000 0.892 B 0.33570 0.25270 0.68700 1.000 0.916 B 0.29180 0.45700 0.41540 1.000 1.216 B 0.40980 0.06620 0.40990 1.000 1.129 B 0.52450 0.06230 0.27360 1.000 1.255 O 0.36670 0.23073 -0.01619 1.000 0.884 O 0.43256 0.28843 0.16350 1.000 1.303 O 0.26259 0.21563 0.12386 1.000 1.184 O 0.25822 0.09641 -0.00390 1.000 1.492 O 0.36394 0.10376 -0.13751 1.000 1.342 O 0.50382 0.21244 -0.12115 1.000 1.176 O 0.54432 0.29426 0.04367 1.000 1.342 Oh 0.29390 -0.03712 -0.10010 1.000 2.558 Oh 0.38786 0.39242 0.01462 1.000 1.784 O 0.17728 0.24475 -0.05638 1.000 1.350 O 0.32221 0.26825 0.29316 1.000 1.105 O 0.36268 0.28403 0.48183 1.000 0.805 O 0.41210 0.20398 0.65046 1.000 1.019 O 0.25872 0.30099 0.61876 1.000 1.074 O 0.23477 0.40711 0.47531 1.000 1.137 O 0.36793 0.41761 0.36912 1.000 1.240 O 0.50387 0.30540 0.38105 1.000 0.979 O 0.53563 0.21339 0.53912 1.000 1.003 Oh 0.27090 0.54920 0.39680 1.000 2.250 O 0.38137 0.11539 0.49021 1.000 1.176 Oh 0.37338 -0.02187 0.38927 1.000 1.721 O 0.47503 0.10394 0.34641 1.000 1.516 Oh 0.50350 -0.02604 0.24160 1.000 2.132 Oh 0.59516 0.11733 0.23334 1.000 1.737 O 0.17299 0.25171 0.44172 1.000 1.026 O 0.32821 0.25721 0.79196 1.000 1.176 Ow 0.10910 0.15030 0.72100 1.000 2.408 Ow 0.15460 0.06210 0.27120 1.000 2.803 Ow 0.23660 0.45021 0.84915 1.000 2.100 Ow 0.01840 0.03840 0.86650 1.000 2.779 Ow 0.05190 -0.02440 0.40090 1.000 2.866 H 0.25600 -0.05900 -0.07100 1.000 3.948 H 0.41500 0.43200 0.05600 1.000 3.948 H 0.23000 0.56500 0.43000 1.000 3.948 H 0.33800 -0.03800 0.43200 1.000 3.948 H 0.55100 -0.04500 0.20800 1.000 3.948 H 0.61900 0.09000 0.19800 1.000 3.948 H 0.08800 0.14800 0.68500 1.000 3.948 H 0.12300 0.13600 0.77400 1.000 3.948 H 0.13500 0.03700 0.31900 1.000 3.948 H 0.20800 0.02400 0.26200 1.000 3.948 H 0.28400 0.42200 0.89700 1.000 3.948 H 0.21800 0.49400 0.88300 1.000 3.948 H -0.03000 0.01200 0.81500 1.000 3.948 H -0.02500 0.06500 0.90800 1.000 3.948 H 0.02200 -0.07900 0.38100 1.000 3.948 H -0.00600 0.01500 0.39200 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 11 +/- 13 +/- 11 MAX. ABS. INTENSITY / VOLUME**2: 6.797048966 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.05 11.73 12.5439 0 0 1 9.33 11.73 9.4830 1 1 0 9.34 6.55 9.4712 0 1 1 10.83 6.45 8.1691 -1 1 1 12.25 100.00 7.2225 0 2 0 14.12 1.64 6.2720 0 0 2 14.14 5.77 6.2625 1 2 0 14.15 1.11 6.2591 0 2 1 14.47 5.87 6.1217 -2 0 1 15.18 2.04 5.8359 -1 2 1 15.40 1.25 5.7531 0 1 2 15.74 3.31 5.6290 -1 1 2 16.43 39.94 5.3961 1 2 1 18.08 7.50 4.9075 1 1 2 18.94 18.26 4.6849 -2 1 2 19.74 2.34 4.4965 1 3 0 20.51 6.51 4.3305 -1 3 1 20.99 1.07 4.2327 2 2 1 21.00 2.30 4.2296 1 2 2 21.88 3.26 4.0614 -3 1 1 21.90 9.34 4.0591 2 0 2 21.92 2.85 4.0540 -1 1 3 22.13 1.04 4.0164 0 1 3 22.76 26.48 3.9077 2 1 2 23.29 3.69 3.8193 0 3 2 24.51 9.13 3.6324 1 1 3 24.65 12.08 3.6112 0 4 0 25.17 11.81 3.5386 2 2 2 25.81 3.94 3.4523 -2 3 2 26.27 5.80 3.3928 -1 4 1 26.74 15.03 3.3344 3 2 1 27.02 28.93 3.2995 1 4 1 28.40 4.76 3.1428 4 0 0 28.46 3.18 3.1360 0 0 4 28.52 8.73 3.1295 3 1 2 28.63 1.75 3.1183 -1 1 4 28.70 2.90 3.1104 -2 4 1 28.71 2.05 3.1091 -1 4 2 28.77 3.59 3.1035 2 3 2 29.14 1.99 3.0646 0 1 4 29.18 3.90 3.0608 -4 0 2 29.22 1.01 3.0561 -2 0 4 29.75 7.73 3.0028 -3 2 3 29.84 1.37 2.9944 -4 1 2 29.88 9.08 2.9899 -2 1 4 30.08 2.31 2.9705 2 4 1 30.19 2.25 2.9601 1 3 3 30.51 2.09 2.9300 3 2 2 30.53 1.86 2.9283 2 2 3 30.65 1.01 2.9166 4 0 1 31.03 10.99 2.8818 4 2 0 31.09 11.32 2.8765 0 2 4 31.29 1.33 2.8589 4 1 1 31.34 1.08 2.8540 1 1 4 31.75 9.01 2.8182 -4 2 2 31.78 3.06 2.8153 0 5 1 31.79 3.84 2.8145 -2 2 4 32.28 2.72 2.7734 -1 5 1 32.73 1.42 2.7365 -3 1 4 32.89 4.65 2.7230 -3 3 3 32.91 3.68 2.7218 1 5 1 33.21 4.05 2.6980 2 4 2 33.59 2.72 2.6684 3 3 2 33.70 2.21 2.6598 3 1 3 34.05 2.86 2.6330 -2 4 3 34.07 1.33 2.6318 4 3 0 34.12 1.82 2.6278 0 3 4 34.16 1.57 2.6250 2 5 0 34.17 1.06 2.6240 0 5 2 34.33 6.93 2.6119 4 0 2 34.95 8.91 2.5674 2 1 4 35.56 2.00 2.5247 -5 1 1 35.99 4.01 2.4955 -2 5 2 36.28 6.63 2.4763 -4 0 4 36.58 1.28 2.4562 4 2 2 37.21 2.33 2.4164 -5 2 1 37.28 3.14 2.4121 -3 3 4 37.35 1.21 2.4075 0 6 0 37.60 1.22 2.3923 -1 4 4 37.70 1.03 2.3861 -3 5 1 37.85 5.49 2.3768 0 5 3 38.15 7.99 2.3590 3 3 3 38.24 3.06 2.3537 2 5 2 38.48 1.75 2.3394 -1 6 1 38.56 1.53 2.3350 -4 4 2 39.02 7.96 2.3081 1 6 1 39.90 4.09 2.2594 -1 3 5 40.04 1.32 2.2519 -5 2 3 40.11 1.73 2.2482 2 6 0 40.12 3.20 2.2476 0 6 2 40.25 3.60 2.2405 -2 6 1 40.53 1.77 2.2259 -5 3 2 41.14 2.12 2.1943 3 2 4 41.29 3.98 2.1865 2 6 1 41.71 8.98 2.1655 3 4 3 42.14 4.80 2.1445 -4 5 1 42.51 2.38 2.1264 -5 3 3 42.56 1.96 2.1243 -3 3 5 42.73 1.96 2.1161 -6 0 2 43.21 21.57 2.0937 -6 1 2 43.23 1.07 2.0926 -3 6 1 43.27 1.60 2.0907 -5 4 1 43.30 22.53 2.0897 -2 1 6 43.98 1.42 2.0586 -2 4 5 44.12 3.14 2.0525 4 5 1 44.39 2.88 2.0408 -2 6 3 44.49 4.01 2.0362 0 7 1 44.65 3.71 2.0295 4 0 4 45.11 3.85 2.0098 4 1 4 45.19 1.60 2.0066 -4 5 3 45.79 2.27 1.9814 -5 4 3 45.84 4.55 1.9797 -3 4 5 45.95 6.36 1.9750 3 5 3 46.10 1.18 1.9688 3 1 5 46.31 2.39 1.9606 2 7 0 46.32 1.31 1.9602 0 7 2 46.48 6.96 1.9539 4 2 4 46.90 1.94 1.9372 -6 3 2 46.98 1.61 1.9340 -2 3 6 47.23 2.41 1.9246 2 6 3 47.25 1.36 1.9236 -4 0 6 47.37 1.13 1.9190 1 7 2 47.41 1.01 1.9177 -5 5 1 47.41 1.64 1.9177 5 2 3 47.64 1.43 1.9087 -6 1 4 48.03 1.67 1.8942 0 5 5 48.52 1.29 1.8763 -3 3 6 48.87 1.11 1.8637 6 1 2 49.55 1.90 1.8395 2 7 2 49.76 4.02 1.8323 -5 5 3 49.80 2.60 1.8310 -3 5 5 50.35 1.11 1.8123 6 4 0 50.76 1.37 1.7987 3 6 3 52.73 1.05 1.7360 -2 6 5 53.60 1.38 1.7097 -7 3 1 53.72 1.91 1.7064 -1 3 7 54.15 1.57 1.6937 0 5 6 54.94 1.16 1.6711 -7 3 3 56.07 1.64 1.6402 -6 1 6 56.88 1.22 1.6187 2 6 5 57.70 1.50 1.5977 -6 6 1 58.76 1.78 1.5714 8 0 0 58.90 1.93 1.5680 0 0 8 59.85 1.01 1.5453 -7 5 1 59.96 1.16 1.5428 -1 5 7 61.91 1.06 1.4988 -4 7 5 62.74 1.60 1.4808 5 4 5 74.76 1.10 1.2698 1 4 9 77.02 2.81 1.2382 -8 0 8 81.21 1.16 1.1845 10 1 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.