Calcioferrite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R120092 Lafuente B, Downs R T, Yang H and Jenkins R A Acta Crystallographica E70 (2014) 116-117 Calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4*12H2O Locality: Moculta quarry, Angaston, Australia _database_code_amcsd 0020012 CELL PARAMETERS: 10.1946 24.1990 6.3225 90.000 91.156 90.000 SPACE GROUP: C2/c ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00000 0.06262 0.25000 0.970 1.088 Sr 0.00000 0.06262 0.25000 0.030 1.088 Ca 0.00000 0.33191 0.25000 1.000 1.221 Mg 0.00000 0.47193 0.25000 0.500 1.027 Fe 0.25000 0.25000 0.00000 0.651 0.598 Al 0.25000 0.25000 0.00000 0.349 0.598 Fe 0.00000 0.16865 -0.25000 0.814 0.602 Al 0.00000 0.16865 -0.25000 0.185 0.602 P 0.50000 0.30208 -0.25000 1.000 0.904 P 0.26354 0.11351 0.96145 1.000 1.092 O 0.61355 0.26286 0.70741 1.000 1.559 O 0.47000 0.34019 0.56247 1.000 1.296 O 0.31304 0.17285 0.00510 1.000 1.493 O 0.37823 0.08573 0.85462 1.000 1.590 O 0.14385 0.11435 0.80555 1.000 1.515 O 0.22342 0.08585 0.16495 1.000 2.244 Oh 0.36753 0.27149 0.23426 1.000 1.369 O 0.15977 0.32890 0.52251 1.000 2.479 O 0.11195 0.02555 0.57697 1.000 1.808 Wa 0.11636 0.46651 0.60754 0.500 2.217 Wa 0.11928 0.47925 0.53196 0.500 1.571 H 0.17798 0.34235 0.62021 1.000 2.369 H 0.21305 0.31142 0.48304 1.000 2.369 H 0.12256 0.05814 0.67317 1.000 2.369 H 0.19146 0.01559 0.55282 1.000 2.369 H 0.37163 0.24959 0.30337 1.000 2.369 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 9 +/- 22 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 8.357331656 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.31 100.00 12.0995 0 2 0 9.42 34.60 9.3933 1 1 0 14.00 23.60 6.3252 1 3 0 14.64 3.11 6.0497 0 4 0 15.82 24.21 5.6027 0 2 1 16.76 17.31 5.2901 -1 1 1 17.05 97.18 5.1997 1 1 1 17.40 1.79 5.0963 2 0 0 19.98 4.11 4.4435 1 3 1 20.31 2.31 4.3720 1 5 0 20.32 13.14 4.3706 0 4 1 23.81 3.18 3.7368 2 2 1 24.66 2.39 3.6104 -1 5 1 24.86 5.77 3.5813 1 5 1 26.21 8.15 3.4000 0 6 1 26.49 10.82 3.3645 3 1 0 26.68 8.03 3.3408 -2 4 1 27.06 3.59 3.2950 2 4 1 27.24 5.43 3.2738 1 7 0 28.22 40.32 3.1626 2 6 0 28.24 1.97 3.1606 0 0 2 28.51 12.37 3.1311 3 3 0 29.20 1.34 3.0580 0 2 2 29.65 11.17 3.0126 -1 1 2 29.83 34.30 2.9949 -3 1 1 30.00 1.08 2.9789 1 1 2 30.34 1.62 2.9457 3 1 1 30.67 39.51 2.9148 -1 7 1 30.84 27.29 2.8994 1 7 1 31.48 8.40 2.8416 -1 3 2 31.65 2.73 2.8267 -3 3 1 31.80 1.51 2.8143 2 6 1 32.19 2.29 2.7807 3 5 0 32.82 2.33 2.7286 0 8 1 33.05 12.86 2.7106 -2 0 2 33.67 52.60 2.6620 2 0 2 33.89 18.11 2.6450 -2 2 2 34.48 25.32 2.6012 2 8 0 35.04 3.59 2.5610 -3 5 1 35.18 3.01 2.5509 1 5 2 35.22 4.17 2.5481 4 0 0 36.02 4.51 2.4934 4 2 0 36.11 1.08 2.4877 0 6 2 36.32 2.56 2.4737 -2 4 2 37.15 1.28 2.4199 0 10 0 37.24 5.40 2.4142 -2 8 1 37.33 1.51 2.4088 -1 9 1 37.47 3.64 2.4001 1 9 1 37.52 3.64 2.3968 2 8 1 38.33 7.60 2.3483 4 4 0 39.50 1.91 2.2813 -1 7 2 39.51 2.02 2.2810 3 1 2 39.77 5.56 2.2665 1 7 2 40.04 2.80 2.2518 3 7 1 40.08 1.43 2.2497 -2 6 2 40.16 2.08 2.2454 -3 3 2 40.74 5.42 2.2148 -4 4 1 40.95 2.31 2.2040 3 3 2 41.26 5.99 2.1881 4 4 1 41.30 2.25 2.1860 2 10 0 41.31 7.22 2.1853 0 8 2 42.02 1.43 2.1504 1 11 0 42.89 10.58 2.1084 3 9 0 43.94 3.64 2.0604 2 10 1 44.56 2.21 2.0332 1 11 1 44.95 5.24 2.0166 0 12 0 45.16 4.43 2.0076 -3 9 1 45.38 1.06 1.9984 2 8 2 45.52 2.03 1.9926 3 9 1 45.55 2.43 1.9916 1 3 3 45.59 6.28 1.9898 0 4 3 45.91 2.24 1.9767 -4 2 2 46.60 2.17 1.9488 4 8 0 46.85 2.94 1.9391 4 2 2 46.92 2.83 1.9365 -3 7 2 46.93 3.20 1.9360 -2 2 3 47.28 3.18 1.9227 5 1 1 47.32 1.40 1.9212 0 12 1 47.63 1.01 1.9093 2 2 3 47.75 2.95 1.9046 -1 5 3 48.10 3.03 1.8917 1 5 3 48.68 4.56 1.8705 -4 8 1 48.81 2.88 1.8656 -2 4 3 49.13 6.57 1.8543 4 8 1 49.35 1.96 1.8466 3 11 0 49.49 1.11 1.8417 2 4 3 50.66 1.67 1.8020 -3 1 3 50.89 10.36 1.7944 -4 6 2 50.97 2.71 1.7917 5 5 1 51.40 1.06 1.7778 -3 11 1 51.64 4.15 1.7699 3 1 3 51.75 2.41 1.7666 1 7 3 51.76 8.94 1.7661 4 6 2 51.82 1.16 1.7642 -3 9 2 51.84 1.78 1.7637 -2 6 3 51.94 1.50 1.7606 -1 13 1 52.96 4.14 1.7290 0 8 3 52.98 4.55 1.7285 0 14 0 53.95 2.56 1.6995 -5 7 1 53.98 1.00 1.6988 6 0 0 54.16 1.26 1.6934 5 1 2 54.97 10.86 1.6704 -4 8 2 55.08 1.78 1.6673 0 14 1 55.12 1.50 1.6662 3 5 3 55.80 8.36 1.6475 4 8 2 55.87 1.13 1.6456 -2 8 3 56.49 2.25 1.6291 2 8 3 56.92 1.38 1.6177 6 2 1 57.32 1.73 1.6074 2 12 2 58.12 3.02 1.5871 -2 14 1 58.29 1.63 1.5830 -4 4 3 58.32 3.27 1.5822 2 14 1 58.36 1.22 1.5813 4 12 0 58.40 5.65 1.5803 0 0 4 58.46 2.48 1.5788 3 7 3 58.53 3.59 1.5769 3 13 1 58.57 1.92 1.5760 6 4 1 58.94 3.27 1.5670 0 2 4 59.00 5.23 1.5656 6 6 0 59.81 1.78 1.5463 -1 15 1 59.91 1.45 1.5439 1 15 1 61.11 1.11 1.5165 0 14 2 61.44 4.38 1.5091 -6 0 2 61.86 2.15 1.4998 -3 9 3 62.60 1.78 1.4839 6 0 2 62.73 5.13 1.4812 6 8 0 62.91 1.24 1.4773 -5 1 3 63.22 1.57 1.4709 0 16 1 63.87 1.49 1.4574 -2 14 2 64.25 2.73 1.4497 2 14 2 64.64 2.46 1.4418 -4 8 3 64.66 1.17 1.4415 -3 1 4 64.91 1.25 1.4365 6 8 1 65.72 1.91 1.4208 -2 6 4 65.77 1.08 1.4198 4 8 3 67.27 1.30 1.3918 4 14 1 69.25 1.56 1.3568 -2 8 4 69.34 1.28 1.3553 -4 0 4 69.82 1.08 1.3470 -5 13 1 69.98 2.93 1.3445 2 8 4 70.46 1.98 1.3364 0 14 3 70.79 2.28 1.3310 4 0 4 70.99 1.23 1.3278 -3 15 2 70.99 1.63 1.3277 -6 2 3 71.42 1.48 1.3208 -2 16 2 71.53 1.40 1.3191 3 15 2 72.25 2.53 1.3077 7 7 1 72.96 1.87 1.2966 -3 13 3 73.47 1.05 1.2889 -1 17 2 73.49 1.16 1.2886 2 14 3 74.30 1.30 1.2766 5 9 3 74.30 1.33 1.2765 -4 16 1 74.47 3.73 1.2741 8 0 0 74.55 1.02 1.2729 -1 15 3 75.66 1.29 1.2570 3 9 4 79.60 1.11 1.2044 -2 18 2 80.13 1.83 1.1977 -2 16 3 80.78 1.39 1.1898 -4 14 3 81.81 1.22 1.1773 4 14 3 88.04 1.13 1.1094 6 16 1 88.78 1.44 1.1020 6 6 4 89.60 1.56 1.0940 8 8 2 89.99 1.18 1.0903 -6 8 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.