CXY LATTICE,NONEQUIV.ATOMS 10 63 Cmcm MODE OF CALC=RELA unit=bohr 10.865925 37.700036 17.839015 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.04000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.96000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.79000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.21000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.25000000 Y=0.25000000 Z=0.50000000 -3: X=0.75000000 Y=0.25000000 Z=0.00000000 -3: X=0.75000000 Y=0.25000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.00000000 Z=0.00000000 -4: X=0.25000000 Y=0.00000000 Z=0.50000000 -4: X=0.75000000 Y=0.00000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.38000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.62000000 Z=0.00000000 -5: X=0.00000000 Y=0.38000000 Z=0.50000000 -5: X=0.00000000 Y=0.62000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.17000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.83000000 Z=0.75000000 -6: X=0.75000000 Y=0.17000000 Z=0.25000000 -6: X=0.25000000 Y=0.83000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.42000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.75000000 Y=0.58000000 Z=0.75000000 -7: X=0.75000000 Y=0.42000000 Z=0.25000000 -7: X=0.25000000 Y=0.58000000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.29000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.71000000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.36 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.54000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.46000000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.36 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.12000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.88000000 Z=0.00000000 -10: X=0.00000000 Y=0.12000000 Z=0.50000000 -10: X=0.00000000 Y=0.88000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.36 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000