Collinsite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120022 Herwig S, Hawthorne F C The Canadian Mineralogist 44 (2006) 1181-1196 The topology of hydrogen bonding in brandtite, collinsite and fairfieldite Locality: Rapid Creek, Yukon Territory, Canada _database_code_amcsd 0006118 CELL PARAMETERS: 5.7600 6.8000 5.4900 96.850 108.640 107.400 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.30332 0.75897 0.65422 1.000 0.719 Mg 0.00000 0.00000 0.00000 0.920 0.502 Mn 0.00000 0.00000 0.00000 0.010 0.502 Fe 0.00000 0.00000 0.00000 0.060 0.502 P 0.33308 0.24382 0.66329 1.000 0.456 O 0.25585 0.07243 0.40377 1.000 0.781 O 0.33308 0.12722 0.89146 1.000 0.710 O 0.15488 0.37340 0.63328 1.000 0.716 O 0.61936 0.38661 0.72049 1.000 0.749 O 0.94947 0.27786 0.06803 1.000 0.698 H 0.83800 0.31600 -0.07700 1.000 3.079 H 0.11700 0.39200 0.14400 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 5 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 6.802134872 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 14.05 16.19 6.3030 0 1 0 17.40 4.05 5.0953 1 0 0 17.55 25.58 5.0530 0 0 1 18.04 2.20 4.9165 -1 1 0 19.56 13.18 4.5383 -1 0 1 22.90 2.17 3.8829 -1 1 1 25.07 10.37 3.5521 0 1 1 25.37 9.81 3.5110 -1 -1 1 27.43 36.70 3.2519 -1 2 0 27.45 10.58 3.2488 1 -1 1 28.32 53.48 3.1515 0 2 0 29.19 100.00 3.0598 1 0 1 29.63 33.74 3.0150 0 -2 1 32.33 5.52 2.7689 -2 1 1 32.66 45.41 2.7419 1 -2 1 32.84 35.49 2.7273 -1 2 1 32.91 62.99 2.7219 -2 0 1 33.15 58.50 2.7025 -1 0 2 34.98 5.83 2.5650 0 -1 2 35.23 18.42 2.5477 2 0 0 36.39 8.54 2.4691 -1 -2 1 37.02 7.71 2.4281 -1 1 2 37.77 10.54 2.3821 -2 2 1 39.26 21.80 2.2950 -2 -1 1 39.72 1.22 2.2692 -2 0 2 40.09 2.31 2.2493 0 -2 2 40.14 26.99 2.2467 -1 3 0 40.82 11.51 2.2109 -2 1 2 41.55 4.72 2.1735 0 1 2 42.10 6.72 2.1462 2 -1 1 42.49 2.36 2.1275 0 -3 1 42.65 20.90 2.1197 -1 -2 2 43.04 12.63 2.1014 1 -1 2 43.05 2.24 2.1010 0 3 0 43.70 2.07 2.0714 2 -2 1 43.81 9.99 2.0665 -2 -1 2 45.03 7.76 2.0133 -2 3 0 45.33 11.85 2.0008 1 -2 2 45.49 4.69 1.9940 2 0 1 45.60 15.41 1.9895 -1 2 2 45.62 1.25 1.9885 -1 3 1 46.79 2.77 1.9414 -2 2 2 47.37 1.12 1.9189 -3 1 1 48.33 18.11 1.8832 1 2 1 49.51 5.10 1.8410 -3 2 1 49.52 11.99 1.8409 -2 -2 1 49.71 5.58 1.8341 -1 -3 1 49.90 6.58 1.8277 2 -3 1 50.27 2.55 1.8149 -1 0 3 50.39 2.04 1.8111 -3 1 0 50.51 5.27 1.8068 -1 -1 3 50.88 3.17 1.7947 0 3 1 51.14 6.16 1.7862 -3 2 0 51.41 3.30 1.7772 -3 1 2 51.45 15.56 1.7760 0 2 2 52.01 2.45 1.7582 1 -3 2 52.10 4.37 1.7555 -2 -2 2 52.45 1.44 1.7447 -3 0 2 53.10 1.02 1.7246 2 1 1 53.77 11.55 1.7049 2 2 0 53.99 17.04 1.6984 3 0 0 54.48 18.82 1.6843 0 0 3 54.69 7.78 1.6784 -3 2 2 55.05 11.52 1.6680 -1 -2 3 55.15 10.30 1.6653 1 -4 1 55.41 7.01 1.6583 0 -2 3 55.84 5.91 1.6465 -3 3 1 56.12 2.38 1.6388 -3 3 0 56.58 1.60 1.6266 2 -1 2 56.66 1.64 1.6244 2 -2 2 57.24 2.29 1.6095 -1 3 2 57.62 1.03 1.5996 -3 -1 2 58.58 3.37 1.5757 0 4 0 59.17 4.59 1.5615 3 -2 1 59.86 12.39 1.5451 -2 4 1 60.52 3.73 1.5299 2 0 2 60.90 3.38 1.5211 -2 -2 3 60.94 4.01 1.5202 -2 2 3 61.28 1.82 1.5128 -3 0 3 61.42 1.04 1.5096 3 1 0 61.80 3.12 1.5012 -3 3 2 62.09 1.04 1.4948 1 -4 2 62.22 1.49 1.4921 -1 2 3 62.60 2.18 1.4839 3 -3 1 62.93 3.74 1.4769 1 2 2 63.91 1.04 1.4566 2 2 1 64.69 2.81 1.4410 -3 4 0 65.30 2.30 1.4289 -4 1 1 65.39 5.61 1.4273 -4 2 1 66.32 4.73 1.4094 -3 -2 2 66.78 7.83 1.4009 -1 -4 2 67.67 1.34 1.3845 -4 2 2 68.43 13.50 1.3709 2 -4 2 68.75 1.67 1.3653 -1 -1 4 68.85 1.96 1.3636 -2 4 2 68.90 1.55 1.3628 -4 2 0 68.94 1.81 1.3622 -4 0 1 69.01 3.42 1.3610 -4 0 2 69.19 1.55 1.3578 -4 3 1 69.21 1.78 1.3574 0 2 3 69.57 6.23 1.3513 -2 0 4 69.64 1.04 1.3501 -1 0 4 70.31 1.42 1.3390 -2 -1 4 71.17 4.47 1.3248 -1 4 2 71.63 5.39 1.3174 0 -4 3 71.92 1.10 1.3128 3 1 1 71.99 2.26 1.3116 3 2 0 72.05 4.77 1.3108 -3 -2 3 72.11 1.50 1.3099 -3 4 2 73.15 1.28 1.2937 -1 3 3 73.90 1.91 1.2825 0 -2 4 74.63 1.62 1.2718 -2 -2 4 75.22 2.02 1.2633 0 0 4 76.45 1.30 1.2459 -4 4 1 77.32 5.46 1.2341 -2 -4 1 77.33 1.24 1.2340 2 3 1 77.45 6.47 1.2323 1 4 1 77.85 1.81 1.2270 4 -2 1 78.73 4.62 1.2155 2 2 2 79.04 1.03 1.2115 2 0 3 79.23 1.37 1.2090 2 -5 2 79.56 1.30 1.2048 -4 -1 3 79.84 1.24 1.2013 4 -1 1 80.67 2.89 1.1911 -4 4 2 81.01 2.80 1.1869 -3 2 4 81.60 1.40 1.1799 1 -2 4 81.99 1.08 1.1752 -1 2 4 82.04 1.27 1.1746 1 -1 4 82.30 1.11 1.1716 -1 -5 2 82.45 1.18 1.1698 4 1 0 82.92 1.43 1.1643 3 2 1 83.83 3.23 1.1540 -3 4 3 84.31 1.75 1.1486 4 -4 1 84.31 2.20 1.1486 0 -5 3 84.61 1.28 1.1454 1 -3 4 85.27 2.28 1.1382 4 0 1 85.61 1.06 1.1346 -4 0 4 85.94 2.74 1.1311 1 0 4 87.45 1.12 1.1154 -1 5 2 87.79 1.35 1.1119 -4 -2 3 88.44 1.23 1.1054 -4 2 4 89.13 1.18 1.0987 -3 3 4 89.81 1.58 1.0920 3 -2 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.