Titaniumdioxide TiO2 (rutile):  u=0.305                                        
P                           20                                                 
             RELA                                                              
 10.005900 11.036607 13.993351 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.08240000 Y=0.25000000 Z=0.98310000
          MULT= 1          ISPLIT= 8
Tb1        NPT=  381  R0=0.00002239 RMT=    2.0000   Z: 22.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.91760000 Y=0.75000000 Z=0.01690000
          MULT= 1          ISPLIT= 8
Tb2        NPT=  381  R0=0.00002239 RMT=    2.0000   Z: 22.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.41760000 Y=0.75000000 Z=0.48310000
          MULT= 1          ISPLIT= 8
Tb3        NPT=  381  R0=0.00002239 RMT=    2.0000   Z: 22.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.58240000 Y=0.25000000 Z=0.51690000
          MULT= 1          ISPLIT= 8
Tb4        NPT=  381  R0=0.00002239 RMT=    2.0000   Z: 22.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Mn5        NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Mn6        NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Mn7        NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Mn8        NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.46670000 Y=0.25000000 Z=0.10380000
          MULT= 1          ISPLIT= 8
O 9        NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.53330000 Y=0.75000000 Z=0.89620000
          MULT= 1          ISPLIT= 8
O 10       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.03330000 Y=0.75000000 Z=0.60380000
          MULT= 1          ISPLIT= 8
O 11       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.96670000 Y=0.25000000 Z=0.39620000
          MULT= 1          ISPLIT= 8
O 12       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  6.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.82620000 Y=0.44900000 Z=0.79610000
          MULT= 1          ISPLIT= 8
O 13       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.67380000 Y=0.55100000 Z=0.29610000
          MULT= 1          ISPLIT= 8
O 14       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.17380000 Y=0.94900000 Z=0.29610000
          MULT= 1          ISPLIT= 8
O 15       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.67380000 Y=0.94900000 Z=0.29610000
          MULT= 1          ISPLIT= 8
C 16       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
 ATOM -17: X=0.32620000 Y=0.05100000 Z=0.70390000
          MULT= 1          ISPLIT= 8
O 17       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -18: X=0.17380000 Y=0.55100000 Z=0.20390000
          MULT= 1          ISPLIT= 8
O 18       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -19: X=0.32620000 Y=0.44900000 Z=0.70390000
          MULT= 1          ISPLIT= 8
O 19       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -20: X=0.82620000 Y=0.05100000 Z=0.79610000
          MULT= 1          ISPLIT= 8
O 20       NPT=  381  R0=0.00001791 RMT=    1.4500   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
    0      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
