Kulanite Diffraction data computed using the structute from the paper listed below, along with the cell parameters refined from single crystal data of R060240 Cooper M A, Hawthorne F C The Canadian Mineralogist 32 (1994) 15-19 Refinement of the crystal structure of kulanite Note: occupancies of M1 and M2 have been switched, as agreed upon by the authors, 2006 CELL PARAMETERS: 9.0340 12.1130 4.9321 90.000 100.516 90.000 SPACE GROUP: P2_1/m ATOM X Y Z OCCUPANCY ISO(B) Ba 0.54695 0.75000 0.74102 1.000 0.651 Fe 0.29518 -0.11021 0.20920 0.590 0.619 Mn 0.29518 -0.11021 0.20920 0.040 0.619 Mg 0.29518 -0.11021 0.20920 0.310 0.619 Al 0.09140 0.40046 0.12870 0.940 0.483 Fe 0.09140 0.40046 0.12870 0.060 0.483 P 0.15590 0.75000 0.68600 1.000 0.483 P 0.33261 0.44177 0.70460 1.000 0.503 H 0.11700 0.22800 -0.18600 1.000 0.790 H 0.03400 0.59900 0.34600 1.000 0.790 O 0.27810 0.75000 0.94710 1.000 0.744 O 0.23130 0.75000 0.43250 1.000 0.709 O 0.05950 0.64530 0.68650 1.000 0.760 O 0.36790 0.55650 0.60990 1.000 0.821 O 0.25810 0.45210 0.96680 1.000 0.814 O 0.22660 0.38100 0.47000 1.000 0.911 O 0.47370 0.37000 0.78810 1.000 0.860 O 0.12360 0.25000 0.00670 1.000 0.773 O 0.05930 0.55720 0.19070 1.000 0.736 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 11 +/- 4 MAX. ABS. INTENSITY / VOLUME**2: 15.08604087 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.96 56.42 8.8823 1 0 0 12.36 1.64 7.1629 1 1 0 14.63 12.02 6.0565 0 2 0 17.72 28.54 5.0039 1 2 0 18.30 1.24 4.8493 0 0 1 19.19 15.75 4.6262 -1 0 1 19.72 35.88 4.5019 0 1 1 20.55 6.05 4.3217 -1 1 1 21.31 8.96 4.1697 2 1 0 23.50 1.06 3.7854 0 2 1 24.21 2.32 3.6757 1 3 0 24.86 27.42 3.5814 2 2 0 25.68 13.44 3.4691 -2 1 1 26.89 7.55 3.3161 1 2 1 28.73 42.37 3.1078 -2 2 1 28.77 100.00 3.1029 0 3 1 29.36 54.00 3.0420 -1 3 1 29.91 18.74 2.9875 2 3 0 30.58 54.40 2.9236 2 1 1 31.10 25.42 2.8761 3 1 0 31.21 14.95 2.8662 1 4 0 31.64 31.31 2.8283 1 3 1 32.43 1.38 2.7610 -3 0 1 33.21 31.32 2.6974 2 2 1 33.28 41.01 2.6920 -3 1 1 33.70 41.05 2.6599 3 2 0 35.43 3.40 2.5337 -1 4 1 35.74 7.47 2.5123 -3 2 1 35.89 5.21 2.5020 2 4 0 36.59 23.52 2.4557 -1 0 2 37.08 22.69 2.4246 0 0 2 37.24 1.33 2.4146 2 3 1 37.37 6.24 2.4062 1 4 1 37.67 10.57 2.3876 3 3 0 37.84 2.04 2.3775 0 1 2 38.52 2.16 2.3372 1 5 0 38.77 6.12 2.3229 -2 4 1 38.94 4.37 2.3131 -2 0 2 39.15 3.57 2.3012 3 1 1 39.60 2.09 2.2757 -1 2 2 39.67 10.40 2.2720 -2 1 2 40.06 3.63 2.2510 0 2 2 40.63 1.07 2.2206 4 0 0 41.02 1.66 2.2004 1 1 2 41.34 14.91 2.1842 4 1 0 41.68 5.45 2.1672 0 5 1 41.80 2.16 2.1609 -2 2 2 42.10 29.33 2.1461 -1 5 1 42.51 6.15 2.1268 2 5 0 42.71 8.55 2.1170 3 4 0 43.10 13.11 2.0989 1 2 2 43.12 1.70 2.0981 -1 3 2 43.40 1.52 2.0849 4 2 0 43.73 2.07 2.0702 -3 0 2 43.80 5.56 2.0670 1 5 1 44.25 11.85 2.0468 -4 2 1 44.39 6.29 2.0406 -3 1 2 44.40 10.34 2.0403 -3 4 1 44.71 1.54 2.0271 3 3 1 44.90 25.16 2.0188 0 6 0 45.02 2.42 2.0135 -2 5 1 45.18 6.66 2.0071 -2 3 2 45.79 5.56 1.9815 2 0 2 46.11 3.26 1.9686 1 6 0 46.35 4.30 1.9589 -3 2 2 46.39 7.67 1.9572 1 3 2 46.44 4.79 1.9555 2 1 2 46.68 1.08 1.9457 4 3 0 47.49 5.07 1.9147 -4 3 1 48.20 3.81 1.8879 2 5 1 48.33 9.13 1.8832 2 2 2 48.56 1.64 1.8749 3 5 0 49.15 6.76 1.8535 3 4 1 49.25 3.64 1.8503 -1 6 1 49.59 5.29 1.8382 -2 4 2 50.09 4.00 1.8210 -3 5 1 50.41 2.84 1.8104 -4 0 2 50.53 1.30 1.8063 4 2 1 50.73 6.10 1.7996 1 4 2 51.01 8.34 1.7905 -4 1 2 51.44 5.28 1.7765 5 0 0 51.45 1.35 1.7760 -5 0 1 51.75 6.78 1.7665 -4 4 1 52.03 3.79 1.7577 5 1 0 52.78 3.19 1.7346 -4 2 2 53.00 1.49 1.7277 3 0 2 53.10 1.47 1.7246 -1 5 2 53.47 1.06 1.7136 4 3 1 53.58 2.42 1.7104 3 1 2 53.63 3.37 1.7090 -3 4 2 53.79 1.50 1.7043 -5 2 1 54.47 9.55 1.6845 3 5 1 54.88 6.92 1.6730 -2 5 2 55.29 6.31 1.6614 3 2 2 55.41 2.77 1.6581 2 4 2 55.94 1.63 1.6437 1 5 2 56.46 3.65 1.6298 0 7 1 56.47 3.52 1.6297 -3 6 1 56.49 1.43 1.6291 -1 1 3 56.60 3.51 1.6260 5 3 0 56.90 1.59 1.6184 -4 5 1 56.96 1.96 1.6167 -2 0 3 57.42 9.60 1.6048 4 4 1 58.50 9.99 1.5776 5 0 1 58.66 1.60 1.5738 -3 5 2 59.08 1.97 1.5636 -5 1 2 59.15 3.06 1.5620 -2 2 3 59.25 6.71 1.5595 -1 6 2 59.49 1.26 1.5539 -4 4 2 59.59 4.60 1.5514 0 6 2 60.35 2.25 1.5338 2 5 2 60.41 1.67 1.5323 5 4 0 60.43 7.25 1.5320 -5 4 1 60.53 4.24 1.5297 -3 1 3 60.53 1.88 1.5296 3 6 1 60.55 1.57 1.5292 1 1 3 60.66 1.11 1.5267 5 2 1 60.84 6.06 1.5227 -1 3 3 61.21 3.38 1.5141 0 8 0 61.56 2.22 1.5064 4 0 2 61.81 2.41 1.5009 -2 3 3 61.83 12.61 1.5006 0 3 3 61.83 3.61 1.5006 3 4 2 61.83 8.03 1.5005 2 7 1 62.09 2.35 1.4948 4 1 2 62.11 4.42 1.4944 -3 2 3 62.13 4.64 1.4941 -6 0 1 62.13 10.17 1.4940 3 7 0 62.20 1.07 1.4926 1 8 0 63.29 2.25 1.4695 5 3 1 63.29 1.89 1.4694 6 1 0 63.32 11.31 1.4687 -5 3 2 63.44 6.84 1.4663 -3 7 1 64.79 1.25 1.4390 -1 8 1 64.89 1.25 1.4370 2 0 3 65.11 1.36 1.4326 5 5 0 65.40 5.23 1.4270 2 1 3 65.45 3.77 1.4260 0 4 3 66.06 2.96 1.4144 1 8 1 66.07 1.20 1.4141 2 6 2 66.22 2.50 1.4113 4 3 2 66.87 2.13 1.3991 5 4 1 66.90 3.42 1.3985 -5 4 2 66.99 3.49 1.3969 -2 8 1 67.37 1.84 1.3899 6 3 0 68.25 4.15 1.3741 -3 4 3 68.39 2.02 1.3716 -6 1 2 68.55 1.76 1.3689 1 7 2 68.78 2.87 1.3649 4 7 0 69.48 4.13 1.3529 2 8 1 69.76 3.34 1.3481 3 8 0 69.97 1.26 1.3446 0 5 3 70.63 1.16 1.3336 5 6 0 70.64 2.44 1.3335 -5 6 1 70.99 1.67 1.3277 -3 7 2 71.31 1.77 1.3225 5 0 2 71.69 1.76 1.3165 6 2 1 71.80 1.55 1.3147 5 1 2 72.34 2.00 1.3063 -6 3 2 72.69 1.19 1.3009 -3 5 3 72.71 2.31 1.3006 1 5 3 72.83 1.77 1.2987 -4 4 3 72.95 1.78 1.2969 0 9 1 73.31 1.35 1.2913 -5 2 3 73.48 1.38 1.2888 -1 8 2 73.53 1.41 1.2880 2 9 0 73.78 1.53 1.2843 0 8 2 75.22 2.33 1.2632 6 5 0 75.56 1.02 1.2583 -7 2 1 75.67 3.81 1.2568 5 3 2 75.76 1.21 1.2555 3 3 3 75.87 1.75 1.2540 1 8 2 76.09 1.00 1.2510 4 8 0 76.09 3.16 1.2509 -4 7 2 76.66 6.84 1.2431 5 6 1 76.74 1.30 1.2419 7 2 0 76.92 2.08 1.2395 5 7 0 77.15 1.86 1.2363 -4 5 3 77.50 4.87 1.2317 -1 0 4 78.18 1.23 1.2226 3 7 2 79.05 4.48 1.2113 -5 4 3 79.05 1.38 1.2113 0 10 0 79.09 1.15 1.2108 3 4 3 79.11 1.33 1.2105 7 3 0 79.40 1.99 1.2069 -6 0 3 79.45 1.02 1.2063 0 1 4 79.70 2.15 1.2031 2 8 2 79.87 2.72 1.2010 -6 6 1 79.93 1.25 1.2002 1 10 0 80.60 1.73 1.1919 -1 7 3 80.86 1.05 1.1887 0 2 4 82.28 1.04 1.1718 -1 10 1 82.82 2.30 1.1655 -5 7 2 83.01 1.43 1.1633 -2 9 2 83.23 1.24 1.1608 5 5 2 83.32 2.19 1.1598 3 5 3 84.05 1.99 1.1515 -3 3 4 84.07 2.36 1.1513 -4 1 4 84.10 1.47 1.1510 4 9 0 85.46 2.65 1.1362 -7 5 1 86.11 2.16 1.1292 7 3 1 86.60 1.03 1.1240 7 5 0 88.09 1.14 1.1089 -8 2 1 88.41 2.85 1.1056 8 1 0 88.43 2.39 1.1055 2 7 3 88.47 2.76 1.1051 -2 8 3 88.97 2.10 1.1002 2 2 4 89.01 1.04 1.0998 5 0 3 89.54 1.26 1.0946 -5 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.