CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.046789 25.002966 29.200048 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.48755000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.51245000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.10104000 Z=0.14796000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.89896000 Z=0.85204000 -3: X=0.00000000 Y=0.10104000 Z=0.35204000 -3: X=0.00000000 Y=0.89896000 Z=0.64796000 Te NPT= 781 R0=.000010000 RMT= 2.43 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=0.38919000 Z=0.08024000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.61081000 Z=0.91976000 -4: X=0.00000000 Y=0.38919000 Z=0.41976000 -4: X=0.00000000 Y=0.61081000 Z=0.58024000 Te NPT= 781 R0=.000010000 RMT= 2.43 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 -5: X=0.00000000 Y=0.82723000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.17277000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.43 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000