CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 21.367889 14.818287 11.421883 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.08850000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.91150000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.12 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=0.33690000 Y=0.14630000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.66310000 Y=0.85370000 Z=0.75000000 -2: X=0.66310000 Y=0.14630000 Z=0.25000000 -2: X=0.33690000 Y=0.85370000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12320000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.87680000 Y=0.00000000 Z=0.00000000 -3: X=0.12320000 Y=0.00000000 Z=0.50000000 -3: X=0.87680000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.34990000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.65010000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000