P LATTICE,NONEQUIV.ATOMS 4 84 P42/m MODE OF CALC=RELA unit=bohr 12.149049 12.149049 12.492979 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.39 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=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.39 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 -3: X=0.46779000 Y=0.25713000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.53221000 Y=0.74287000 Z=0.00000000 -3: X=0.74287000 Y=0.46779000 Z=0.50000000 -3: X=0.25713000 Y=0.53221000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.39 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 -4: X=0.19361000 Y=0.30754000 Z=0.22904000 MULT= 8 ISPLIT= 8 -4: X=0.80639000 Y=0.69246000 Z=0.77096000 -4: X=0.69246000 Y=0.19361000 Z=0.72904000 -4: X=0.30754000 Y=0.80639000 Z=0.27096000 -4: X=0.80639000 Y=0.69246000 Z=0.22904000 -4: X=0.19361000 Y=0.30754000 Z=0.77096000 -4: X=0.30754000 Y=0.80639000 Z=0.72904000 -4: X=0.69246000 Y=0.19361000 Z=0.27096000 S NPT= 781 R0=.000100000 RMT= 1.96 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000