Dear Pablo,
I attach the "fine" structure file TiO2-sup.struct_sgroup
I again recommend to erase (rather by using w2web 
if you are not perfectly familiar with the formatting) 
the Cu1  atom located at 0 0 0. 
Best  regards 
Tomas 

                                                                                
P   LATTICE,NONEQUIV.ATOMS: 56 6 Pm
MODE OF CALC=RELA unit=bohr
 23.838706 23.838290 11.187184 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.63000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ti1        NPT=  781  R0=0.00005000 RMT=    1.7900   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=0.50000000 Y=0.63000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti2        NPT=  781  R0=0.00005000 RMT=    1.7900   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=0.00000000 Y=0.63000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti3        NPT=  781  R0=0.00005000 RMT=    1.7900   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=0.50000000 Y=0.63000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ti4        NPT=  781  R0=0.00005000 RMT=    1.7900   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=0.75000000 Y=0.38122315 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ti5        NPT=  781  R0=0.00005000 RMT=    1.7900   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   6: X=0.25000000 Y=0.38122315 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ti6        NPT=  781  R0=0.00005000 RMT=    1.7900   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   7: X=0.25000000 Y=0.38122315 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti7        NPT=  781  R0=0.00005000 RMT=    1.7900   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   8: X=0.75000000 Y=0.38122315 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti8        NPT=  781  R0=0.00005000 RMT=    1.7900   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   9: X=0.75000000 Y=0.87877685 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ti9        NPT=  781  R0=0.00005000 RMT=    1.7900   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  10: X=0.25000000 Y=0.87877685 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ti10       NPT=  781  R0=0.00005000 RMT=    1.7900   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  11: X=0.25000000 Y=0.87877685 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti11       NPT=  781  R0=0.00005000 RMT=    1.7900   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  12: X=0.75000000 Y=0.87877685 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ti12       NPT=  781  R0=0.00005000 RMT=    1.7900   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  13: X=0.00000000 Y=0.35739347 Z=0.25000000
          MULT= 2          ISPLIT= 8
      13: X=0.00000000 Y=0.35739347 Z=0.75000000
Ti13       NPT=  781  R0=0.00005000 RMT=    1.7900   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  14: X=0.50000000 Y=0.35739347 Z=0.75000000
          MULT= 2          ISPLIT= 8
      14: X=0.50000000 Y=0.35739347 Z=0.25000000
Ti14       NPT=  781  R0=0.00005000 RMT=    1.7900   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  15: X=0.00000000 Y=0.90260653 Z=0.25000000
          MULT= 2          ISPLIT= 8
      15: X=0.00000000 Y=0.90260653 Z=0.75000000
Ti15       NPT=  781  R0=0.00005000 RMT=    1.7900   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  16: X=0.50000000 Y=0.90260653 Z=0.75000000
          MULT= 2          ISPLIT= 8
      16: X=0.50000000 Y=0.90260653 Z=0.25000000
Ti16       NPT=  781  R0=0.00005000 RMT=    1.7900   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  17: X=0.25000000 Y=0.63000000 Z=0.75000000
          MULT= 2          ISPLIT= 8
      17: X=0.25000000 Y=0.63000000 Z=0.25000000
Ti17       NPT=  781  R0=0.00005000 RMT=    1.7900   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  18: X=0.75000000 Y=0.63000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      18: X=0.75000000 Y=0.63000000 Z=0.75000000
Ti18       NPT=  781  R0=0.00005000 RMT=    1.7900   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  19: X=0.00000000 Y=0.27104851 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 1        NPT=  781  R0=0.00010000 RMT=    1.6200   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=0.50000000 Y=0.27104851 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 2        NPT=  781  R0=0.00010000 RMT=    1.6200   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  21: X=0.00000000 Y=0.98895149 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 3        NPT=  781  R0=0.00010000 RMT=    1.6200   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  22: X=0.50000000 Y=0.98895149 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 4        NPT=  781  R0=0.00010000 RMT=    1.6200   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  23: X=0.00000000 Y=0.27104851 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 5        NPT=  781  R0=0.00010000 RMT=    1.6200   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  24: X=0.50000000 Y=0.27104851 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 6        NPT=  781  R0=0.00010000 RMT=    1.6200   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  25: X=0.00000000 Y=0.78447976 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 7        NPT=  781  R0=0.00010000 RMT=    1.6200   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  26: X=0.50000000 Y=0.78447976 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 8        NPT=  781  R0=0.00010000 RMT=    1.6200   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  27: X=0.00000000 Y=0.47552024 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 9        NPT=  781  R0=0.00010000 RMT=    1.6200   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  28: X=0.50000000 Y=0.47552024 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 10       NPT=  781  R0=0.00010000 RMT=    1.6200   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  29: X=0.00000000 Y=0.78447976 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 11       NPT=  781  R0=0.00010000 RMT=    1.6200   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  30: X=0.50000000 Y=0.78447976 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 12       NPT=  781  R0=0.00010000 RMT=    1.6200   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  31: X=0.00000000 Y=0.47552024 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 13       NPT=  781  R0=0.00010000 RMT=    1.6200   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  32: X=0.50000000 Y=0.47552024 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 14       NPT=  781  R0=0.00010000 RMT=    1.6200   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  33: X=0.75000000 Y=0.52709501 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 15       NPT=  781  R0=0.00010000 RMT=    1.6200   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  34: X=0.25000000 Y=0.52709501 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 16       NPT=  781  R0=0.00010000 RMT=    1.6200   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  35: X=0.25000000 Y=0.52709501 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 17       NPT=  781  R0=0.00010000 RMT=    1.6200   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  36: X=0.75000000 Y=0.52709501 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 18       NPT=  781  R0=0.00010000 RMT=    1.6200   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  37: X=0.75000000 Y=0.73290499 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 19       NPT=  781  R0=0.00010000 RMT=    1.6200   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  38: X=0.25000000 Y=0.73290499 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 20       NPT=  781  R0=0.00010000 RMT=    1.6200   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  39: X=0.25000000 Y=0.73290499 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 21       NPT=  781  R0=0.00010000 RMT=    1.6200   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  40: X=0.75000000 Y=0.73290499 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 22       NPT=  781  R0=0.00010000 RMT=    1.6200   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  41: X=0.65695451 Y=0.35413297 Z=0.75000000
          MULT= 2          ISPLIT= 8
      41: X=0.65695451 Y=0.35413297 Z=0.25000000
O 23       NPT=  781  R0=0.00010000 RMT=    1.6200   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  42: X=0.34304549 Y=0.35413297 Z=0.25000000
          MULT= 2          ISPLIT= 8
      42: X=0.34304549 Y=0.35413297 Z=0.75000000
O 24       NPT=  781  R0=0.00010000 RMT=    1.6200   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  43: X=0.15695451 Y=0.35413297 Z=0.25000000
          MULT= 2          ISPLIT= 8
      43: X=0.15695451 Y=0.35413297 Z=0.75000000
O 25       NPT=  781  R0=0.00010000 RMT=    1.6200   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  44: X=0.84304549 Y=0.35413297 Z=0.75000000
          MULT= 2          ISPLIT= 8
      44: X=0.84304549 Y=0.35413297 Z=0.25000000
O 26       NPT=  781  R0=0.00010000 RMT=    1.6200   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  45: X=0.84304550 Y=0.90586703 Z=0.25000000
          MULT= 2          ISPLIT= 8
      45: X=0.84304550 Y=0.90586703 Z=0.75000000
O 27       NPT=  781  R0=0.00010000 RMT=    1.6200   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  46: X=0.15695450 Y=0.90586703 Z=0.75000000
          MULT= 2          ISPLIT= 8
      46: X=0.15695450 Y=0.90586703 Z=0.25000000
O 28       NPT=  781  R0=0.00010000 RMT=    1.6200   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  47: X=0.34304550 Y=0.90586703 Z=0.75000000
          MULT= 2          ISPLIT= 8
      47: X=0.34304550 Y=0.90586703 Z=0.25000000
O 29       NPT=  781  R0=0.00010000 RMT=    1.6200   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  48: X=0.65695450 Y=0.90586703 Z=0.25000000
          MULT= 2          ISPLIT= 8
      48: X=0.65695450 Y=0.90586703 Z=0.75000000
O 30       NPT=  781  R0=0.00010000 RMT=    1.6200   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  49: X=0.89847289 Y=0.63000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      49: X=0.89847289 Y=0.63000000 Z=0.75000000
O 31       NPT=  781  R0=0.00010000 RMT=    1.6200   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  50: X=0.10152711 Y=0.63000000 Z=0.75000000
          MULT= 2          ISPLIT= 8
      50: X=0.10152711 Y=0.63000000 Z=0.25000000
O 32       NPT=  781  R0=0.00010000 RMT=    1.6200   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  51: X=0.39847289 Y=0.63000000 Z=0.75000000
          MULT= 2          ISPLIT= 8
      51: X=0.39847289 Y=0.63000000 Z=0.25000000
O 33       NPT=  781  R0=0.00010000 RMT=    1.6200   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  52: X=0.60152711 Y=0.63000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
      52: X=0.60152711 Y=0.63000000 Z=0.75000000
O 34       NPT=  781  R0=0.00010000 RMT=    1.6200   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  53: X=0.75000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 35       NPT=  781  R0=0.00010000 RMT=    1.6200   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  54: X=0.25000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
O 36       NPT=  781  R0=0.00010000 RMT=    1.6200   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  55: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 0
Cu1        NPT=  781  R0=0.00005000 RMT=    1.6200   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  56: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 0
Cu2        NPT=  781  R0=0.00005000 RMT=    1.6200   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   2      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       2
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