SrTiO3
'CU' 0.497 0.8049
3
'O'
'SR'
'TI'
'I' 221 1
  3.905 3.905 3.905  90. 90. 90.
3
    2 1.00000  0.00000  0.00000  0.00000  0.50000
    3 1.00000  0.50000  0.50000  0.50000  0.50000
    1 1.00000  0.00000  0.50000  0.50000  0.50000
   8   4
   5.02  0.0
   7.02  0.0
   10.02 0.0
   24.0  0.0
   34.0  0.0
   60.0  0.0
   75.0  0.0
   120.0 0.0
   5
   21.366 0.2
   31.413 0.2
   43.523 0.2
   51.691 0.2
   65.745 0.2
1.00 150.0 0.02
10000
0.0 1.0 20.0
