P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.754723 8.754723 17.051755 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.33700000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.66300000 -1: X=0.50000000 Y=0.50000000 Z=0.83700000 -1: X=0.50000000 Y=0.50000000 Z=0.16300000 Li NPT= 781 R0=.000100000 RMT= 1.65 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 1.87 Z: 46.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.30620000 Y=0.30620000 Z=0.34330000 MULT= 8 ISPLIT= 8 -3: X=0.69380000 Y=0.69380000 Z=0.65670000 -3: X=0.19380000 Y=0.80620000 Z=0.84330000 -3: X=0.80620000 Y=0.19380000 Z=0.15670000 -3: X=0.69380000 Y=0.69380000 Z=0.34330000 -3: X=0.30620000 Y=0.30620000 Z=0.65670000 -3: X=0.80620000 Y=0.19380000 Z=0.84330000 -3: X=0.19380000 Y=0.80620000 Z=0.15670000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28970000 Y=0.28970000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.71030000 Y=0.71030000 Z=0.00000000 -4: X=0.21030000 Y=0.78970000 Z=0.50000000 -4: X=0.78970000 Y=0.21030000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000