CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.177180 18.606244 18.874585 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.13376000 Z=0.55982000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.86624000 Z=0.44018000 -1: X=0.00000000 Y=0.13376000 Z=0.94018000 -1: X=0.00000000 Y=0.86624000 Z=0.05982000 Ti NPT= 781 R0=.000050000 RMT= 1.87 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.19515000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.80485000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 1.87 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.31490000 Z=0.06870000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.68510000 Z=0.93130000 -3: X=0.00000000 Y=0.31490000 Z=0.43130000 -3: X=0.00000000 Y=0.68510000 Z=0.56870000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.04840000 Z=0.12020000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.95160000 Z=0.87980000 -4: X=0.00000000 Y=0.04840000 Z=0.37980000 -4: X=0.00000000 Y=0.95160000 Z=0.62020000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.76310000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.23690000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000