| Calcite | |
| Diffraction data computed using the structure from the paper listed below, | |
| along with the cell parameters refined from the powder pattern of R050048 | |
| Graf D L | |
| American Mineralogist 46 (1961) 1283-1316 | |
| Crystallographic tables for the rhombohedral carbonates | |
| CELL PARAMETERS: 4.9793 4.9793 17.0244 90.000 90.000 120.000 | |
| SPACE GROUP: R-3c | |
| ATOM X Y Z OCCUPANCY ISO(B) | |
| Ca 0.00000 0.00000 0.00000 1.000 1.300 | |
| C 0.00000 0.00000 0.25000 1.000 0.300 | |
| O 0.25780 0.00000 0.25000 1.000 1.000 | |
| X-RAY WAVELENGTH: 1.541838 | |
| BOUNDS ON TWO THETA: 5.0 90.0 | |
| LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 15 | |
| MAX. ABS. INTENSITY / VOLUME**2: 26.67347400 | |
| The INTENSITY cut off value is 1.00 | |
| 2-THETA INTENSITY D-SPACING H K L | |
| 23.12 8.11 3.8468 0 1 2 | |
| 29.49 100.00 3.0292 1 0 4 | |
| 31.53 2.42 2.8374 0 0 6 | |
| 36.08 13.71 2.4897 1 1 0 | |
| 39.53 20.12 2.2799 1 1 3 | |
| 43.29 14.24 2.0901 2 0 2 | |
| 47.26 6.15 1.9234 0 2 4 | |
| 47.65 19.63 1.9083 0 1 8 | |
| 48.65 19.98 1.8714 1 1 6 | |
| 56.74 3.72 1.6224 2 1 1 | |
| 57.58 9.16 1.6008 1 2 2 | |
| 60.86 5.27 1.5221 2 1 4 | |
| 61.19 2.40 1.5146 2 0 8 | |
| 61.57 3.17 1.5062 1 1 9 | |
| 63.26 2.28 1.4701 1 2 5 | |
| 64.87 6.82 1.4374 3 0 0 | |
| 65.83 3.89 1.4187 0 0 12 | |
| 69.42 1.50 1.3539 2 1 7 | |
| 70.48 2.12 1.3361 0 2 10 | |
| 73.14 2.69 1.2939 1 2 8 | |
| 77.43 1.92 1.2326 1 1 12 | |
| 81.81 2.23 1.1773 2 1 10 | |
| 84.07 1.57 1.1514 1 3 4 | |
| ================================================================================ | |
| XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs | |
| For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107. | |