CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 21.299103 14.632149 11.255209 90.000000 90.000000 90.000000 ATOM -1: X=0.33643000 Y=0.14500000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.66357000 Y=0.85500000 Z=0.75000000 -1: X=0.66357000 Y=0.14500000 Z=0.25000000 -1: X=0.33643000 Y=0.85500000 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 -2: X=0.00000000 Y=0.08280000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.91720000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 1.88 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.11750000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.88250000 Y=0.00000000 Z=0.00000000 -3: X=0.11750000 Y=0.00000000 Z=0.50000000 -3: X=0.88250000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.32950000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.67050000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000