B LATTICE,NONEQUIV.ATOMS 5 72 Ibam MODE OF CALC=RELA unit=bohr 10.282000 20.698170 15.437173 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.24200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75800000 Z=0.75000000 -2: X=0.00000000 Y=0.24200000 Z=0.75000000 -2: X=0.00000000 Y=0.75800000 Z=0.25000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.26600000 Y=0.10500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.73400000 Y=0.89500000 Z=0.00000000 -3: X=0.73400000 Y=0.10500000 Z=0.50000000 -3: X=0.26600000 Y=0.89500000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.19 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 -5: X=0.21000000 Y=0.35800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.79000000 Y=0.64200000 Z=0.00000000 -5: X=0.79000000 Y=0.35800000 Z=0.50000000 -5: X=0.21000000 Y=0.64200000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.19 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000