P LATTICE,NONEQUIV.ATOMS 3 123 P4/mmm MODE OF CALC=RELA unit=bohr 14.000981 14.000981 8.142830 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Pd NPT= 781 R0=.000010000 RMT= 2.35 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23323000 Y=0.23323000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.76677000 Y=0.76677000 Z=0.00000000 -3: X=0.76677000 Y=0.23323000 Z=0.00000000 -3: X=0.23323000 Y=0.76677000 Z=0.00000000 Br NPT= 781 R0=.000050000 RMT= 2.24 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000