CXZ LATTICE,NONEQUIV.ATOMS 5 15 B2/b MODE OF CALC=RELA unit=bohr 19.114580 13.571446 9.588281 90.000000 90.000000 67.969000 ATOM -1: X=0.87140000 Y=0.21860000 Z=0.48740000 MULT= 4 ISPLIT= 8 -1: X=0.12860000 Y=0.78140000 Z=0.51260000 -1: X=0.12860000 Y=0.28140000 Z=0.48740000 -1: X=0.87140000 Y=0.71860000 Z=0.51260000 Ti NPT= 781 R0=.000050000 RMT= 1.86 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 1.86 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=0.68900000 Y=0.34580000 Z=0.33540000 MULT= 4 ISPLIT= 8 -3: X=0.31100000 Y=0.65420000 Z=0.66460000 -3: X=0.31100000 Y=0.15420000 Z=0.33540000 -3: X=0.68900000 Y=0.84580000 Z=0.66460000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.58100000 Y=0.05670000 Z=0.15650000 MULT= 4 ISPLIT= 8 -4: X=0.41900000 Y=0.94330000 Z=0.84350000 -4: X=0.41900000 Y=0.44330000 Z=0.15650000 -4: X=0.58100000 Y=0.55670000 Z=0.84350000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.18770000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.81230000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000