Oxy-schorl Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R140339 Bosi F, Andreozzi G B, Federico M, Graziani G, Lucchesi S American Mineralogist 90 (2005) 1784-1792 Crystal chemistry of the elbaite-schorl series Locality: Cruziero pegmatite, Minas Gerais, Brazil Sample: L1v _database_code_amcsd 0003960 CELL PARAMETERS: 15.9640 15.9640 7.1595 90.000 90.000 120.000 SPACE GROUP: R3m ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.00000 0.22594 0.048 1.650 Na 0.00000 0.00000 0.22594 0.647 1.650 K 0.00000 0.00000 0.22594 0.010 1.650 Ti 0.12452 0.06226 0.62843 0.011 0.621 Al 0.12452 0.06226 0.62843 0.288 0.621 Fe 0.12452 0.06226 0.62843 0.243 0.621 Fe 0.12452 0.06226 0.62843 0.362 0.621 Mn 0.12452 0.06226 0.62843 0.011 0.621 Mg 0.12452 0.06226 0.62843 0.063 0.621 Zn 0.12452 0.06226 0.62843 0.009 0.621 Li 0.12452 0.06226 0.62843 0.013 0.621 Al 0.29850 0.26164 0.61093 0.954 0.379 Fe 0.29850 0.26164 0.61093 0.032 0.379 Fe 0.29850 0.26164 0.61093 0.004 0.379 Mg 0.29850 0.26164 0.61093 0.010 0.379 B 0.11030 0.22060 0.45479 1.000 0.387 Si 0.19200 0.18999 0.00000 0.972 0.315 Al 0.19200 0.18999 0.00000 0.028 0.315 F 0.00000 0.00000 0.78131 0.201 3.316 OH 0.00000 0.00000 0.78131 0.367 3.316 O 0.00000 0.00000 0.78131 0.432 3.316 O 0.06154 0.12308 0.48544 1.000 1.145 O 0.26866 0.13433 0.50964 1.000 0.861 O 0.09317 0.18634 0.06864 1.000 0.695 O 0.18676 0.09338 0.09128 1.000 0.703 O 0.19794 0.18748 0.77573 1.000 0.553 O 0.28533 0.28579 0.07946 1.000 0.505 O 0.20979 0.27061 0.44096 1.000 0.616 H 0.26100 0.13050 0.39400 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 7.178443460 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.08 19.67 7.9820 1 1 0 13.93 16.60 6.3576 1 0 1 17.84 22.14 4.9729 0 2 1 19.26 11.10 4.6084 3 0 0 21.05 56.61 4.2208 2 1 1 22.28 83.77 3.9910 2 2 0 25.71 54.41 3.4655 0 1 2 26.37 16.76 3.3802 1 3 1 28.68 5.09 3.1126 4 0 1 29.61 10.51 3.0169 4 1 0 30.26 61.24 2.9532 1 2 2 30.83 6.04 2.8999 3 2 1 34.27 6.80 2.6167 3 1 2 34.78 100.00 2.5794 0 5 1 36.61 2.29 2.4544 2 4 1 37.69 8.63 2.3865 0 0 3 37.90 13.63 2.3740 2 3 2 38.37 20.11 2.3460 5 1 1 39.09 1.98 2.3042 6 0 0 41.26 11.07 2.1883 5 0 2 41.69 12.61 2.1663 4 3 1 42.66 5.57 2.1192 0 3 3 42.66 5.63 2.1192 3 0 3 42.85 6.70 2.1104 4 2 2 44.22 13.11 2.0482 2 2 3 44.40 33.31 2.0403 1 5 2 44.81 5.14 2.0225 1 6 1 45.45 2.86 1.9955 4 4 0 47.38 34.33 1.9188 3 4 2 47.77 1.08 1.9039 7 0 1 47.77 1.78 1.9039 3 5 1 48.65 4.89 1.8717 1 4 3 49.20 7.43 1.8520 6 2 1 49.79 1.67 1.8312 7 1 0 50.22 1.48 1.8167 6 1 2 51.44 3.55 1.7766 3 3 3 51.48 2.98 1.7751 1 0 4 52.84 1.99 1.7327 0 2 4 52.95 1.47 1.7293 5 3 2 54.28 2.40 1.6901 2 6 2 55.43 16.24 1.6576 0 6 3 55.43 3.89 1.6576 6 0 3 55.93 16.68 1.6439 2 7 1 56.76 1.05 1.6219 1 3 4 57.75 16.62 1.5964 5 5 0 58.03 3.16 1.5894 4 0 4 58.14 2.69 1.5867 4 5 2 58.48 2.28 1.5783 8 1 1 59.28 2.00 1.5588 3 2 4 59.72 3.83 1.5483 4 6 1 60.25 5.73 1.5361 9 0 0 60.62 5.38 1.5275 7 2 2 60.95 1.44 1.5200 7 3 1 61.47 3.85 1.5085 8 2 0 61.74 14.71 1.5025 0 5 4 62.94 2.88 1.4766 2 4 4 63.05 1.54 1.4745 1 8 2 64.10 4.32 1.4528 1 7 3 64.14 15.10 1.4520 5 1 4 64.24 5.59 1.4500 6 4 2 65.06 3.29 1.4336 7 4 0 65.54 3.36 1.4243 0 1 5 65.74 2.06 1.4205 1 9 1 65.74 5.70 1.4205 6 5 1 66.45 1.56 1.4069 3 6 3 66.45 4.74 1.4069 6 3 3 66.49 13.23 1.4062 4 3 4 68.06 1.36 1.3775 3 8 1 69.21 10.68 1.3574 10 0 1 70.04 3.61 1.3434 5 6 2 70.83 3.05 1.3303 6 6 0 71.04 4.06 1.3269 5 5 3 71.08 3.15 1.3263 3 5 4 71.29 3.45 1.3229 0 4 5 71.96 11.50 1.3122 10 1 0 72.21 1.70 1.3083 6 2 4 72.30 2.15 1.3069 8 3 2 72.42 2.12 1.3051 2 3 5 72.60 1.26 1.3021 5 7 1 73.42 1.68 1.2897 0 10 2 73.72 2.26 1.2851 8 4 1 74.19 5.07 1.2781 9 3 0 74.40 2.48 1.2751 2 8 3 74.64 10.83 1.2715 5 0 5 75.54 4.25 1.2586 5 4 4 77.04 4.53 1.2379 0 11 1 77.83 1.69 1.2272 4 8 2 78.13 1.40 1.2233 2 10 1 79.04 2.58 1.2115 3 4 5 80.49 1.81 1.1933 0 0 6 81.39 2.65 1.1823 11 1 1 83.73 1.27 1.1552 3 0 6 84.20 5.70 1.1499 10 1 3 86.35 2.55 1.1267 9 3 3 86.38 1.05 1.1263 6 5 4 88.02 1.07 1.1096 1 4 6 89.59 2.05 1.0941 10 0 4 89.79 1.13 1.0922 7 2 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.