CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 8.456524 20.616912 14.883483 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.43776000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.56224000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.71933000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.28067000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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=0.15175000 Z=0.05397000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.84825000 Z=0.94603000 -3: X=0.00000000 Y=0.15175000 Z=0.44603000 -3: X=0.00000000 Y=0.84825000 Z=0.55397000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000