P LATTICE,NONEQUIV.ATOMS 3 59 Pmmn MODE OF CALC=RELA unit=bohr 8.617151 10.465303 9.210525 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.15500000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.84500000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.00000000 Z=0.65500000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.00000000 Z=0.34500000 -2: X=0.75000000 Y=0.50000000 Z=0.34500000 -2: X=0.25000000 Y=0.50000000 Z=0.65500000 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=0.25000000 Y=0.75000000 Z=0.15500000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.25000000 Z=0.84500000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000