TiO2 Anastase
    1.000000000
    3.935910463    0.000000000    0.000000000
    0.000000000    3.935910463    0.000000000
    0.000000000    0.000000000   31.978628640
Ti    O    
8     16
Direct
    0.000000000    0.000000000    0.472611422
    0.500000000    0.500000000    0.012960099
    0.000000000    0.000000000    0.166177207
    0.500000000    0.500000000    0.319394314
    0.000000000    0.500000000    0.549234880
    0.500000000    0.000000000    0.089583557
    0.000000000    0.500000000    0.242800665
    0.500000000    0.000000000    0.396017772
    0.000000000    0.000000000    0.536242516
    0.500000000    0.500000000    0.076591193
    0.000000000    0.000000000    0.229808301
    0.500000000    0.500000000    0.383025408
    0.000000000    0.500000000    0.000000000
    0.500000000    0.000000000    0.153217108
    0.000000000    0.500000000    0.306434215
    0.500000000    0.000000000    0.459651323
    0.000000000    0.500000000    0.485616880
    0.500000000    0.000000000    0.025965557
    0.000000000    0.500000000    0.179182664
    0.500000000    0.000000000    0.332399772
    0.500000000    0.500000000    0.562207618
    0.000000000    0.000000000    0.102556295
    0.500000000    0.500000000    0.255773403
    0.000000000    0.000000000    0.408990511
