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atom Ti 2.481 2.481 1.806
atom Ti -2.481 -2.481 1.806
atom Ti -2.484 2.484 3.471
atom Ti 2.484 -2.484 3.471
atom Ti -2.484 -2.484 -3.471
atom Ti 2.484 2.484 -3.471
atom Ti -2.481 2.481 -1.806
atom Ti 2.481 -2.481 -1.806
atom C 0.894 0.894 4.968
atom C -0.894 -0.894 4.968
atom C 0.894 -0.894 -4.968
atom C -0.894 0.894 -4.968
atom C 4.751 0.730 -1.053
atom C 4.751 -0.730 1.053
atom C -4.751 0.730 1.053
atom C -4.751 -0.730 -1.053
atom C 0.730 4.751 -1.053
atom C -0.730 4.751 1.053
atom C 0.730 -4.751 1.053
atom C -0.730 -4.751 -1.053
spec Ti 1.800 0.80
spec C 0.800 0.6
bonds Ti Ti 1.000 6.000 0.200 1.0
bonds C C 1.000 4.000 0.150 0.6
tmat 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
dist 15.000
inc 3.000
scale 20.101
rfac 1.00
bfac 1.00
switches 1 0 1 0 0 1 1 0 0
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