R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 10.128933 10.128933 26.815213 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Cd NPT= 781 R0=.000010000 RMT= 1.87 Z: 48.00000 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=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 2.33 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.38500000 Y=0.78500000 Z=0.04000000 MULT= 6 ISPLIT= 8 -3: X=0.61500000 Y=0.21500000 Z=0.96000000 -3: X=0.78500000 Y=0.04000000 Z=0.38500000 -3: X=0.21500000 Y=0.96000000 Z=0.61500000 -3: X=0.04000000 Y=0.38500000 Z=0.78500000 -3: X=0.96000000 Y=0.61500000 Z=0.21500000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000