CXY LATTICE,NONEQUIV.ATOMS 8 63 Cmcm MODE OF CALC=RELA unit=bohr 11.472716 47.401890 11.375773 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.05720000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.94280000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.19 Z: 82.00000 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=0.65550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.34450000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.19 Z: 82.00000 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=0.44910000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.55090000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.19 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.82490000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.17510000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.19 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.25010000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.74990000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.56900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.43100000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.88 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.23000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.77000000 Y=0.00000000 Z=0.00000000 -7: X=0.23000000 Y=0.00000000 Z=0.50000000 -7: X=0.77000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.88 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.26200000 Y=0.37740000 Z=0.01000000 MULT= 8 ISPLIT= 8 -8: X=0.73800000 Y=0.62260000 Z=0.99000000 -8: X=0.26200000 Y=0.37740000 Z=0.49000000 -8: X=0.73800000 Y=0.62260000 Z=0.51000000 -8: X=0.73800000 Y=0.37740000 Z=0.01000000 -8: X=0.26200000 Y=0.62260000 Z=0.99000000 -8: X=0.73800000 Y=0.37740000 Z=0.49000000 -8: X=0.26200000 Y=0.62260000 Z=0.51000000 F NPT= 781 R0=.000100000 RMT= 1.88 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000