CXY LATTICE,NONEQUIV.ATOMS 7 63 Cmcm MODE OF CALC=RELA unit=bohr 10.614592 24.693051 20.924937 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.34890000 Z=0.53220000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.65110000 Z=0.46780000 -1: X=0.00000000 Y=0.34890000 Z=0.96780000 -1: X=0.00000000 Y=0.65110000 Z=0.03220000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 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=0.90020000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.09980000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.23500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.76500000 Z=0.75000000 W NPT= 781 R0=.000005000 RMT= 1.72 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.23200000 Y=0.27000000 Z=0.13200000 MULT= 8 ISPLIT= 8 -4: X=0.76800000 Y=0.73000000 Z=0.86800000 -4: X=0.23200000 Y=0.27000000 Z=0.36800000 -4: X=0.76800000 Y=0.73000000 Z=0.63200000 -4: X=0.76800000 Y=0.27000000 Z=0.13200000 -4: X=0.23200000 Y=0.73000000 Z=0.86800000 -4: X=0.76800000 Y=0.27000000 Z=0.36800000 -4: X=0.23200000 Y=0.73000000 Z=0.63200000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.10500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.89500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.48 Z: 8.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.00000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.47500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.52500000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000