CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 7.504669 27.399139 25.944050 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.68450000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.31550000 Z=0.75000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 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=0.34250000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.65750000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 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=0.06600000 Z=0.14870000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.93400000 Z=0.85130000 -3: X=0.00000000 Y=0.06600000 Z=0.35130000 -3: X=0.00000000 Y=0.93400000 Z=0.64870000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 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=0.20920000 Z=0.56500000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.79080000 Z=0.43500000 -4: X=0.00000000 Y=0.20920000 Z=0.93500000 -4: X=0.00000000 Y=0.79080000 Z=0.06500000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000