Bertossaite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R060666 Hatert F, Lefevre P, Fransolet A M The Canadian Mineralogist 49 (2011) 1079-1087 The crystal structure of bertossaite, CaLi2[Al4(PO4)4(OH,F)4] Locality: Buranga pegmatite, Rwanda _database_code_amcsd 0018635 CELL PARAMETERS: 11.4730 15.7250 7.2320 90.000 90.000 90.000 SPACE GROUP: Imcb ATOM X Y Z OCCUPANCY ISO(B) Li 0.50000 0.28510 0.23340 0.930 1.579 Na 0.50000 0.28510 0.23340 0.070 1.579 Li 0.50000 0.28140 0.32000 0.930 0.632 Na 0.50000 0.28140 0.32000 0.070 0.632 Ca 0.25000 0.50000 0.50000 0.870 0.837 Na 0.25000 0.50000 0.50000 0.130 0.837 Al 0.13082 0.37439 0.14050 1.000 0.411 P 0.25000 0.29109 0.50000 1.000 0.426 P 0.00000 0.45694 0.76810 1.000 0.442 O 0.14270 0.26570 0.03310 1.000 0.797 O 0.22940 0.35120 0.33640 1.000 0.837 O 0.00000 0.39380 0.61230 1.000 0.924 O 0.00000 0.40490 0.95580 1.000 0.616 O 0.10960 0.48610 0.23990 1.000 0.647 Oh 0.00000 0.33680 0.26480 1.000 0.600 Oh 0.25000 0.41290 0.00000 1.000 0.411 H 0.00000 0.35720 0.37890 1.000 2.369 H 0.25000 0.44980 0.00000 1.000 3.158 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 10 +/- 14 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.316110970 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 11.25 2.81 7.8625 0 2 0 13.48 10.71 6.5704 0 1 1 15.45 2.33 5.7365 2 0 0 18.37 18.98 4.8284 1 2 1 19.15 42.72 4.6342 2 2 0 20.55 26.43 4.3213 2 1 1 26.46 27.33 3.3687 1 1 2 26.96 29.15 3.3073 1 4 1 27.14 39.67 3.2852 0 2 2 27.51 1.41 3.2428 2 4 0 28.74 81.93 3.1058 3 2 1 29.19 100.00 3.0590 2 0 2 31.01 42.25 2.8841 0 5 1 31.04 2.90 2.8811 1 3 2 31.18 22.65 2.8682 4 0 0 31.38 1.14 2.8508 2 2 2 33.68 2.85 2.6614 0 4 2 34.11 22.32 2.6287 4 1 1 34.61 9.34 2.5915 3 1 2 34.82 35.23 2.5768 2 5 1 35.01 13.72 2.5633 3 4 1 37.24 48.33 2.4142 2 4 2 37.33 21.84 2.4091 1 6 1 37.74 3.56 2.3838 2 6 0 37.75 1.81 2.3828 0 1 3 37.86 23.34 2.3764 4 3 1 38.32 2.48 2.3489 3 3 2 38.75 2.77 2.3238 1 5 2 40.13 2.83 2.2471 4 0 2 41.22 2.38 2.1901 0 3 3 41.81 18.80 2.1606 4 2 2 42.12 1.08 2.1453 0 7 1 42.60 20.06 2.1221 0 6 2 42.92 6.32 2.1071 5 2 1 44.55 16.52 2.0337 4 5 1 45.58 1.18 1.9903 2 6 2 45.98 6.88 1.9740 3 2 3 46.18 10.37 1.9656 0 8 0 47.27 4.82 1.9229 5 1 2 47.52 2.94 1.9133 0 5 3 47.58 12.14 1.9113 5 4 1 48.35 8.60 1.8823 1 7 2 48.65 3.22 1.8714 1 8 1 48.99 1.32 1.8595 2 8 0 49.66 3.28 1.8360 6 1 1 49.75 7.53 1.8329 4 1 3 50.20 2.70 1.8173 5 3 2 50.27 6.18 1.8150 2 5 3 50.41 2.81 1.8102 3 4 3 50.48 5.69 1.8080 0 0 4 51.89 1.07 1.7620 0 2 4 52.17 2.26 1.7534 1 6 3 52.58 11.98 1.7407 4 3 3 53.27 1.21 1.7195 6 4 0 53.33 2.69 1.7179 4 7 1 53.68 1.30 1.7074 3 7 2 54.27 5.56 1.6904 6 0 2 54.66 2.95 1.6792 5 6 1 55.57 1.24 1.6537 2 8 2 55.72 1.90 1.6496 5 5 2 55.95 1.19 1.6435 0 7 3 55.98 26.06 1.6426 0 4 4 56.60 1.40 1.6261 5 2 3 56.78 10.80 1.6214 4 8 0 57.24 10.55 1.6095 3 6 3 57.86 6.98 1.5937 6 5 1 57.94 27.10 1.5917 4 5 3 58.41 1.11 1.5799 2 7 3 58.44 1.34 1.5791 2 4 4 59.21 1.99 1.5604 3 3 4 59.29 1.40 1.5586 1 9 2 59.53 1.34 1.5529 6 4 2 59.88 3.11 1.5447 6 6 0 60.48 1.44 1.5309 5 4 3 60.53 8.75 1.5295 4 0 4 62.50 6.24 1.4861 7 1 2 62.75 1.20 1.4807 7 4 1 62.81 1.80 1.4795 4 8 2 63.68 9.77 1.4614 4 9 1 63.99 1.85 1.4549 3 9 2 64.63 4.53 1.4420 0 10 2 64.71 1.00 1.4405 2 6 4 65.03 21.60 1.4341 8 0 0 65.45 6.86 1.4260 4 7 3 65.46 9.37 1.4258 3 10 1 65.48 1.75 1.4254 4 4 4 66.01 2.16 1.4152 3 8 3 66.04 1.86 1.4147 0 9 3 66.20 2.67 1.4117 1 2 5 66.63 7.16 1.4036 5 6 3 66.99 2.74 1.3970 2 1 5 67.13 1.08 1.3943 0 3 5 68.29 5.85 1.3736 2 9 3 68.79 4.06 1.3647 7 6 1 69.50 4.70 1.3525 6 5 3 69.73 2.57 1.3486 7 5 2 69.76 1.31 1.3480 1 4 5 70.65 1.16 1.3333 3 2 5 70.81 1.65 1.3307 0 8 4 71.43 1.52 1.3206 1 11 2 71.82 1.60 1.3143 8 2 2 71.84 1.20 1.3141 0 5 5 72.20 1.38 1.3085 1 10 3 72.90 1.66 1.2975 5 9 2 73.51 16.02 1.2884 4 10 2 73.79 5.90 1.2841 8 5 1 73.96 1.95 1.2816 6 8 2 74.01 1.88 1.2809 2 5 5 74.12 1.42 1.2792 3 4 5 74.29 5.30 1.2768 5 10 1 74.76 1.79 1.2698 6 9 1 74.81 1.52 1.2692 5 8 3 75.45 3.06 1.2599 4 11 1 76.42 1.05 1.2464 6 7 3 76.64 2.16 1.2433 7 7 2 77.72 1.24 1.2287 8 1 3 78.80 1.49 1.2146 6 10 0 79.77 5.87 1.2022 3 6 5 80.38 6.39 1.1947 4 5 5 80.64 1.23 1.1914 0 2 6 80.90 1.28 1.1882 8 6 2 81.62 5.93 1.1796 2 0 6 82.56 3.13 1.1686 1 3 6 83.13 5.98 1.1619 2 10 4 83.43 1.31 1.1585 8 8 0 84.59 1.18 1.1456 1 12 3 85.35 2.94 1.1373 6 9 3 85.54 1.21 1.1353 10 2 0 85.57 1.50 1.1350 7 9 2 85.77 1.34 1.1328 7 5 4 85.83 1.88 1.1322 9 6 1 86.65 1.36 1.1236 8 0 4 88.11 2.24 1.1087 5 6 5 88.76 2.63 1.1023 2 14 0 89.65 4.65 1.0936 10 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.