Imayoshiite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R210019 Nishio-Hamane D, Ohnishi M, Momma K, Shimobayashi N, Miyawaki R, Minakawa T, Inaba S Mineralogical Magazine 79 (2015) 413-423 Imayoshiite, Ca3Al(CO3)[B(OH)4](OH)6*12H2O, a new mineral of the ettringite group from Ise City, Mie Prefecture, Japan Locality: Ise City, Mie Prefecture, Japan CELL PARAMETERS: 11.0663 11.0663 10.6387 90.000 90.000 120.000 SPACE GROUP: P6_3 ATOM X Y Z OCCUPANCY ISO(B) Ca 0.00004 0.19606 0.24990 1.000 1.136 Al 0.00000 0.00000 0.00000 0.890 0.886 Si 0.00000 0.00000 0.00000 0.110 0.886 C 0.33333 0.66667 0.49990 1.000 1.319 B 0.33333 0.66667 0.00050 0.940 1.334 S 0.33333 0.66667 0.00050 0.060 1.334 O 0.13511 0.13406 0.39000 1.000 1.113 O 0.13386 0.13484 0.10970 1.000 1.105 O 0.25892 0.41084 0.25780 1.000 2.377 O 0.00136 0.34430 0.41920 1.000 2.771 O 0.41082 0.25879 0.24180 1.000 2.377 O 0.34350 0.00100 0.07970 1.000 2.677 O 0.26642 0.53276 0.49950 0.965 2.156 O 0.20600 0.61100 0.48400 0.035 2.132 O 0.18980 0.61900 0.04690 0.515 1.863 O 0.61890 0.19000 0.45330 0.485 1.927 O 0.33333 0.66667 0.86430 0.515 2.353 O 0.33333 0.66667 0.13500 0.485 2.416 H 0.20490 0.19700 0.43120 1.000 4.185 H 0.19280 0.19740 0.07590 1.000 4.185 H 0.27960 0.45640 0.33500 1.000 4.185 H 0.30630 0.36490 0.25000 0.500 4.185 H 0.08040 0.41460 0.44590 1.000 4.185 H -0.07210 0.35130 0.44340 1.000 4.185 H 0.45500 0.27930 0.17450 1.000 4.185 H 0.36480 0.31080 0.25000 0.500 4.185 H 0.35130 -0.07210 0.06130 1.000 4.185 H 0.41440 0.07210 0.05660 1.000 4.185 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 0.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 9 MAX. ABS. INTENSITY / VOLUME**2: 11.56771106 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.23 100.00 9.5837 1 0 0 16.02 15.50 5.5332 1 1 0 18.07 7.08 4.9089 1 1 1 18.52 1.79 4.7918 2 0 0 19.08 15.51 4.6510 1 0 2 23.20 21.48 3.8347 1 1 2 25.01 7.88 3.5603 2 0 2 25.99 7.59 3.4290 1 2 1 25.99 7.41 3.4290 2 1 1 27.93 4.42 3.1946 3 0 0 29.19 2.88 3.0596 3 0 1 29.93 3.93 2.9857 1 1 3 32.36 4.80 2.7666 2 2 0 32.70 15.35 2.7386 3 0 2 33.70 4.42 2.6597 0 0 4 33.72 1.21 2.6580 1 3 0 33.72 1.29 2.6580 3 1 0 34.79 4.57 2.5788 1 3 1 34.79 4.62 2.5788 3 1 1 35.42 14.99 2.5340 1 2 3 35.42 15.14 2.5340 2 1 3 37.84 1.20 2.3777 1 3 2 37.84 1.12 2.3777 3 1 2 38.72 2.13 2.3255 2 0 4 41.39 20.48 2.1813 2 2 3 41.96 2.32 2.1532 3 2 1 41.96 2.22 2.1532 2 3 1 42.50 6.32 2.1269 1 3 3 42.50 6.26 2.1269 3 1 3 44.13 1.39 2.0521 1 4 1 44.13 1.42 2.0521 4 1 1 44.59 2.57 2.0319 2 3 2 44.59 2.65 2.0319 3 2 2 45.68 1.41 1.9860 1 1 5 46.67 2.42 1.9463 1 4 2 46.67 2.39 1.9463 4 1 2 47.43 4.80 1.9167 5 0 0 49.69 2.20 1.8346 1 2 5 49.69 2.24 1.8346 2 1 5 50.20 3.17 1.8173 3 3 1 50.62 2.10 1.8032 5 0 2 51.16 1.03 1.7855 4 2 1 51.16 1.04 1.7855 2 4 1 51.32 3.20 1.7801 4 0 4 51.54 1.99 1.7731 0 0 6 52.48 1.53 1.7435 1 0 6 52.51 1.97 1.7426 3 3 2 53.21 1.29 1.7213 1 5 0 53.21 1.27 1.7213 5 1 0 54.33 1.89 1.6885 1 1 6 55.30 1.90 1.6611 1 3 5 55.30 1.87 1.6611 3 1 5 55.93 2.22 1.6440 1 4 4 55.93 2.23 1.6440 4 1 4 57.72 2.62 1.5973 6 0 0 59.44 2.64 1.5550 5 0 4 62.18 1.99 1.4928 2 2 6 72.64 1.23 1.3016 5 0 6 73.48 1.68 1.2887 4 4 3 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.