Fillowite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R110143 Araki T, Moore P B American Mineralogist 66 (1981) 827-842 Fillowite, Na2Ca(Mn,Fe)7(PO4)6: Its crystal structure _database_code_amcsd 0000842 CELL PARAMETERS: 15.2450 15.2450 43.4910 90.000 90.000 120.000 SPACE GROUP: R-3 ATOM X Y Z OCCUPANCY ISO(B) Mn 0.00000 0.00000 0.00000 0.620 0.832 Ca 0.00000 0.00000 0.00000 0.380 0.832 Mn 0.00000 0.00000 0.50000 1.000 0.784 Fe 0.00000 0.00000 0.10083 1.000 0.969 Fe 0.00000 0.00000 0.32463 1.000 0.929 Mn 0.00000 0.00000 0.39880 1.000 0.855 Mn 0.42839 0.24706 0.05159 1.000 1.037 Mn 0.11125 0.57169 0.03778 1.000 0.997 Mn 0.00343 0.32387 0.08210 0.330 0.905 Fe 0.00343 0.32387 0.08210 0.670 0.905 Mn 0.26360 0.33025 0.08576 1.000 0.857 Mn 0.57395 0.08154 0.12440 1.000 1.095 Mn 0.22241 0.10811 0.13377 1.000 0.999 Na 0.00000 0.00000 0.17485 0.910 1.482 Ca 0.00000 0.00000 0.17485 0.090 1.482 Na 0.00000 0.00000 0.24871 0.900 2.284 Ca 0.00000 0.00000 0.24871 0.100 2.284 Na 0.07920 0.42728 0.16515 1.000 2.100 Ca 0.26607 0.29074 0.00104 0.650 1.630 Na 0.26607 0.29074 0.00104 0.350 1.630 P 0.19099 0.43418 0.02780 1.000 0.605 P 0.53388 0.11487 0.03893 1.000 0.801 P 0.54217 0.09121 0.19936 1.000 0.690 P 0.21794 0.12273 0.20976 1.000 0.769 P 0.22502 0.46060 0.22200 1.000 0.605 P 0.46755 0.21656 0.27903 1.000 0.804 O 0.16384 0.38196 -0.00371 1.000 0.919 O 0.25347 0.55116 0.02559 1.000 1.099 O 0.25597 0.39869 0.04487 1.000 1.099 O 0.09274 0.41058 0.04415 1.000 1.146 O 0.46016 0.12678 0.06001 1.000 1.174 O 0.55695 0.03458 0.05085 1.000 1.269 O 0.63683 0.21482 0.03920 1.000 1.134 O 0.48812 0.09088 0.00646 1.000 1.523 O 0.54102 0.03154 0.17097 1.000 1.083 O 0.62717 0.20328 0.19749 1.000 0.963 O 0.43952 0.08876 0.20189 1.000 0.998 O 0.55031 0.04003 0.22916 1.000 1.026 O 0.23250 0.07960 0.17998 1.000 1.597 O 0.12532 0.13521 0.20748 1.000 1.325 O -0.11095 0.23987 0.11603 1.000 0.953 O 0.19863 0.04226 0.23476 1.000 1.159 O 0.27073 0.52738 0.19431 1.000 1.442 O 0.10715 0.40130 0.21959 1.000 1.065 O 0.25370 0.37674 0.22244 1.000 0.955 O 0.25286 0.51960 0.25266 1.000 0.983 O 0.52428 0.24646 0.24824 1.000 1.434 O 0.38217 0.10219 0.27484 1.000 1.127 O 0.41433 0.27752 0.28429 1.000 1.291 O 0.53077 0.22013 0.30646 1.000 2.025 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 12 +/- 12 +/- 39 MAX. ABS. INTENSITY / VOLUME**2: 12.30172437 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 6.10 4.66 14.4970 0 0 3 7.83 26.97 11.2854 0 1 2 10.54 18.02 8.3930 1 0 4 12.19 1.61 7.2635 0 1 5 12.21 6.75 7.2485 0 0 6 13.12 1.33 6.7467 1 1 3 14.02 4.31 6.3166 2 0 2 15.70 8.90 5.6427 0 2 4 16.88 7.39 5.2527 2 -1 6 16.88 2.89 5.2527 1 1 6 17.64 1.94 5.0269 0 1 8 18.24 1.19 4.8637 -1 3 2 19.57 3.23 4.5353 3 -1 4 19.57 5.99 4.5353 2 1 4 20.52 4.10 4.3284 -1 3 5 21.10 6.07 4.2111 0 3 3 21.17 5.28 4.1965 2 0 8 21.51 4.15 4.1308 1 0 10 23.34 4.13 3.8112 2 2 0 23.65 18.18 3.7618 0 3 6 24.14 4.96 3.6860 4 -2 3 24.14 2.28 3.6860 2 2 3 24.21 1.51 3.6762 1 2 8 24.39 1.23 3.6488 1 3 1 24.56 14.55 3.6243 0 0 12 24.65 18.16 3.6109 4 -1 2 24.65 21.24 3.6109 3 1 2 25.67 1.60 3.4702 1 3 4 25.67 9.23 3.4702 -1 4 4 26.27 3.50 3.3919 2 0 11 26.41 1.63 3.3749 4 -1 5 26.41 3.92 3.3749 3 1 5 26.42 3.35 3.3734 2 2 6 27.20 5.07 3.2786 2 1 10 27.41 3.50 3.2537 3 0 9 28.26 4.91 3.1583 4 0 4 28.81 1.53 3.0989 -1 3 11 29.41 2.09 3.0370 3 1 8 29.54 18.24 3.0239 0 1 14 29.78 25.18 2.9999 -2 5 2 29.78 17.07 2.9999 2 3 2 29.86 2.34 2.9925 4 -2 9 30.64 1.11 2.9178 5 -2 4 30.64 3.29 2.9178 3 2 4 31.04 6.99 2.8810 4 1 0 31.27 3.00 2.8604 -2 5 5 31.27 1.46 2.8604 2 3 5 31.66 8.85 2.8258 1 4 3 31.66 12.34 2.8258 -1 5 3 31.84 30.38 2.8108 2 0 14 31.95 4.63 2.8011 -1 4 10 31.95 7.17 2.8011 1 3 10 31.99 44.45 2.7977 3 0 12 31.99 55.55 2.7977 0 3 12 32.90 1.42 2.7226 3 2 7 33.35 4.06 2.6865 4 -1 11 33.35 1.46 2.6865 3 1 11 33.47 5.29 2.6773 4 1 6 33.47 1.08 2.6773 5 -1 6 33.88 1.21 2.6459 2 3 8 33.88 3.98 2.6459 -2 5 8 33.99 3.36 2.6372 -1 3 14 33.99 2.72 2.6372 1 2 14 34.10 3.71 2.6292 4 0 10 34.97 3.68 2.5659 0 5 4 35.33 60.49 2.5408 3 3 0 36.06 2.12 2.4910 -2 6 1 36.06 5.23 2.4910 2 4 1 36.24 2.03 2.4788 4 2 2 36.30 1.34 2.4746 -1 5 9 36.96 2.07 2.4318 -2 6 4 36.96 2.22 2.4318 2 4 4 37.51 2.56 2.3978 3 3 6 37.51 6.20 2.3978 6 -3 6 37.68 3.98 2.3870 3 -1 16 37.98 1.46 2.3689 4 -1 14 37.98 3.91 2.3689 3 1 14 38.18 4.16 2.3573 1 5 2 38.90 1.04 2.3153 2 4 7 39.59 1.20 2.2766 1 2 17 39.98 1.70 2.2553 4 1 12 39.98 1.06 2.2553 -1 5 12 40.73 1.82 2.2154 6 -1 7 41.02 2.02 2.2004 6 0 0 41.66 4.24 2.1678 4 3 1 41.66 3.72 2.1678 7 -3 1 41.74 1.18 2.1642 2 4 10 41.74 1.04 2.1642 -2 6 10 41.83 1.34 2.1598 -3 7 2 41.83 5.02 2.1598 3 4 2 42.47 1.11 2.1285 4 3 4 42.69 1.23 2.1180 0 3 18 42.77 2.67 2.1141 5 2 0 42.96 5.08 2.1055 0 6 6 43.11 1.19 2.0982 4 0 16 43.50 3.08 2.0805 3 3 12 43.50 1.24 2.0805 6 -3 12 44.39 3.61 2.0406 4 -2 18 44.39 1.16 2.0406 2 2 18 44.65 1.11 2.0295 5 2 6 44.80 1.72 2.0230 3 2 16 44.97 1.33 2.0158 -3 7 8 45.06 3.12 2.0119 5 0 14 45.08 1.18 2.0112 1 6 1 45.50 1.59 1.9935 1 2 20 46.45 3.37 1.9551 1 0 22 46.46 1.55 1.9544 2 3 17 46.69 1.26 1.9453 4 2 14 46.69 1.26 1.9453 6 -2 14 46.80 1.50 1.9410 1 3 19 46.91 2.16 1.9369 7 -2 9 47.59 1.02 1.9109 3 3 15 48.28 10.93 1.8849 1 5 14 48.28 2.52 1.8849 -1 6 14 48.39 7.97 1.8809 0 6 12 48.39 10.80 1.8809 6 0 12 48.44 1.16 1.8790 8 -3 2 48.44 1.46 1.8790 0 7 2 49.22 3.02 1.8513 1 4 18 49.22 4.31 1.8513 -1 5 18 49.22 2.82 1.8513 5 -1 18 49.91 5.97 1.8271 -1 7 10 49.91 2.43 1.8271 1 6 10 49.94 1.08 1.8261 2 5 12 49.94 1.40 1.8261 5 2 12 49.94 1.45 1.8261 7 -2 12 50.35 5.48 1.8121 0 0 24 50.90 1.00 1.7941 7 -1 11 51.55 1.97 1.7728 8 -4 9 51.55 1.35 1.7728 4 4 9 51.86 2.26 1.7630 2 -1 24 52.08 1.39 1.7562 6 2 7 52.25 1.08 1.7509 3 3 18 52.32 1.82 1.7487 1 7 0 52.61 2.51 1.7395 -1 4 22 52.63 2.17 1.7391 1 5 17 52.72 3.93 1.7361 8 -1 3 52.72 3.27 1.7361 7 1 3 52.76 1.11 1.7351 2 6 8 53.65 2.48 1.7082 -2 7 15 53.65 1.96 1.7082 2 5 15 53.86 1.08 1.7023 5 3 11 53.94 1.49 1.6999 -1 8 6 53.94 1.45 1.6999 1 7 6 54.07 2.43 1.6961 4 3 16 54.07 1.45 1.6961 7 -3 16 54.31 1.13 1.6891 5 4 1 54.40 2.26 1.6867 8 -4 12 54.57 3.15 1.6816 4 1 21 54.68 2.05 1.6786 5 0 20 55.22 2.23 1.6634 3 6 0 55.36 6.17 1.6595 0 1 26 55.92 1.45 1.6444 8 -1 9 55.92 4.46 1.6444 7 1 9 57.13 2.01 1.6122 5 3 14 57.13 2.77 1.6122 0 7 14 57.13 4.13 1.6122 8 -3 14 57.91 2.88 1.5925 8 -4 15 57.91 2.87 1.5925 4 4 15 58.44 2.39 1.5792 8 0 8 58.52 1.17 1.5773 2 6 14 59.67 2.75 1.5495 -2 6 22 60.52 1.43 1.5299 8 1 4 60.52 1.57 1.5299 9 -1 4 60.89 1.53 1.5215 4 -1 26 60.89 1.05 1.5215 3 1 26 60.89 1.01 1.5214 -1 9 5 60.89 2.04 1.5214 1 8 5 61.32 3.20 1.5118 -3 9 12 61.32 1.71 1.5118 6 3 12 61.32 1.16 1.5118 3 6 12 62.48 1.81 1.4864 1 8 8 62.69 1.60 1.4820 -3 10 2 62.69 1.51 1.4820 3 7 2 63.00 1.74 1.4753 3 3 24 63.41 6.07 1.4670 9 0 0 63.54 4.91 1.4643 2 3 26 63.54 4.71 1.4643 -2 5 26 64.71 2.20 1.4405 2 8 0 64.78 1.48 1.4392 -1 9 11 64.93 1.11 1.4362 1 2 29 65.07 1.31 1.4335 2 8 3 65.17 2.12 1.4315 7 2 14 65.25 1.15 1.4299 1 3 28 66.52 2.13 1.4057 10 -3 10 66.54 1.04 1.4052 10 -5 12 67.40 1.48 1.3894 6 -2 26 67.40 1.24 1.3894 4 2 26 68.54 1.75 1.3690 7 4 0 68.67 1.53 1.3669 1 5 26 68.89 1.04 1.3630 4 7 3 68.89 2.29 1.3630 -4 11 3 68.99 1.07 1.3613 10 -4 14 69.07 1.13 1.3598 9 0 12 71.64 1.03 1.3172 4 7 9 74.72 2.25 1.2704 6 6 0 80.03 1.11 1.1990 7 0 28 83.59 1.74 1.1567 9 3 12 83.59 1.12 1.1567 12 -3 12 85.08 1.06 1.1402 0 1 38 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.