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    0.472611425
    0.000000000    0.000000000    0.166177210
    0.500000000    0.500000000    0.012960102
    0.500000000    0.500000000    0.319394317
    0.000000000    0.500000000    0.549234883
    0.000000000    0.500000000    0.242800668
    0.500000000    0.000000000    0.089553752
    0.500000000    0.000000000    0.395987967
    0.000000000    0.000000000    0.536242519
    0.000000000    0.000000000    0.229808304
    0.500000000    0.500000000    0.076581014
    0.500000000    0.500000000    0.383015229
    0.000000000    0.500000000    0.000000003
    0.000000000    0.500000000    0.306434218
    0.500000000    0.000000000    0.153171759
    0.500000000    0.000000000    0.459605974
    0.500000000    0.000000000    0.025920201
    0.500000000    0.000000000    0.332354417
    0.000000000    0.500000000    0.485616883
    0.000000000    0.500000000    0.179182667
    0.500000000    0.500000000    0.562207621
    0.500000000    0.500000000    0.255773406
    0.000000000    0.000000000    0.102546125
    0.000000000    0.000000000    0.408980340
