CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 13.377560 28.724026 13.040433 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.58400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.41600000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.20500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.79500000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.31600000 Y=0.38800000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.68400000 Y=0.61200000 Z=0.75000000 -4: X=0.68400000 Y=0.38800000 Z=0.25000000 -4: X=0.31600000 Y=0.61200000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.45 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000