* graphite atom C 0.000 0.000 0.000 atom C 0.000 0.577 0.000 atom C1 0.000 0.000 1.362 atom C1 0.500 0.289 1.362 atom C 1.000 0.000 0.000 atom C 1.000 0.577 0.000 atom C1 1.000 0.000 1.362 atom C1 1.500 0.289 1.362 atom C -1.000 0.000 0.000 atom C -1.000 0.577 0.000 atom C1 -1.000 0.000 1.362 atom C1 -0.500 0.289 1.362 atom C -0.500 0.866 0.000 atom C -0.500 1.443 0.000 atom C1 -0.500 0.866 1.362 atom C1 0.000 1.155 1.362 atom C 0.500 0.866 0.000 atom C 0.500 1.443 0.000 atom C1 0.500 0.866 1.362 atom C1 1.000 1.155 1.362 atom C -1.500 0.866 0.000 atom C -1.500 1.443 0.000 atom C1 -1.500 0.866 1.362 atom C1 -1.000 1.155 1.362 atom C 0.500 -0.866 0.000 atom C 0.500 -0.289 0.000 atom C1 0.500 -0.866 1.362 atom C1 1.000 -0.577 1.362 atom C 1.500 -0.866 0.000 atom C 1.500 -0.289 0.000 atom C1 1.500 -0.866 1.362 atom C1 2.000 -0.577 1.362 atom C -0.500 -0.866 0.000 atom C -0.500 -0.289 0.000 atom C1 -0.500 -0.866 1.362 atom C1 0.000 -0.577 1.362 atom C2 0.000 0.000 2.724 atom C2 0.000 0.577 2.724 atom C3 0.000 0.000 4.086 atom C3 0.500 0.289 4.086 atom C2 1.000 0.000 2.724 atom C2 1.000 0.577 2.724 atom C3 1.000 0.000 4.086 atom C3 1.500 0.289 4.086 atom C2 -1.000 0.000 2.724 atom C2 -1.000 0.577 2.724 atom C3 -1.000 0.000 4.086 atom C3 -0.500 0.289 4.086 atom C2 -0.500 0.866 2.724 atom C2 -0.500 1.443 2.724 atom C3 -0.500 0.866 4.086 atom C3 0.000 1.155 4.086 atom C2 0.500 0.866 2.724 atom C2 0.500 1.443 2.724 atom C3 0.500 0.866 4.086 atom C3 1.000 1.155 4.086 atom C2 -1.500 0.866 2.724 atom C2 -1.500 1.443 2.724 atom C3 -1.500 0.866 4.086 atom C3 -1.000 1.155 4.086 atom C2 0.500 -0.866 2.724 atom C2 0.500 -0.289 2.724 atom C3 0.500 -0.866 4.086 atom C3 1.000 -0.577 4.086 atom C2 1.500 -0.866 2.724 atom C2 1.500 -0.289 2.724 atom C3 1.500 -0.866 4.086 atom C3 2.000 -0.577 4.086 atom C2 -0.500 -0.866 2.724 atom C2 -0.500 -0.289 2.724 atom C3 -0.500 -0.866 4.086 atom C3 0.000 -0.577 4.086 spec C 0.288 0.89 0.89 0.89 spec C1 0.288 0.89 0.89 0.89 spec C2 0.288 0.89 0.89 0.89 spec C3 0.288 0.89 0.89 0.89 bonds C C 0.000 0.750 0.041 1.00 1.00 1.00 bonds C1 C1 0.000 0.750 0.041 1.00 1.00 1.00 bonds C2 C2 0.000 0.750 0.041 1.00 1.00 1.00 bonds C3 C3 0.000 0.750 0.041 1.00 1.00 1.00 bonds C C1 0.000 1.370 0.041 1.00 1.00 1.00 bonds C1 C2 0.000 1.370 0.041 1.00 1.00 1.00 bonds C2 C3 0.000 1.370 0.041 1.00 1.00 1.00 bonds C3 C 0.000 1.370 0.041 1.00 1.00 1.00 tmat 0.950 0.313 0.006 -0.111 0.321 0.941 0.293 -0.894 0.340 dist 10.000 inc 3.000 scale 45.000 rfac 0.40 bfac 0.70 pos 0.000 0.000 switches 1 0 1 1 0 1 1 0 1