H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 16.390540 16.390540 15.447566 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.87770000 Y=0.75540000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.12230000 Y=0.24460000 Z=0.75000000 -2: X=0.12230000 Y=0.87770000 Z=0.75000000 -2: X=0.87770000 Y=0.12230000 Z=0.25000000 -2: X=0.75540000 Y=0.87770000 Z=0.75000000 -2: X=0.24460000 Y=0.12230000 Z=0.25000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Mg NPT= 781 R0=.000100000 RMT= 2.27 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.54150000 Y=0.08300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.45850000 Y=0.91700000 Z=0.75000000 -4: X=0.45850000 Y=0.54150000 Z=0.75000000 -4: X=0.54150000 Y=0.45850000 Z=0.25000000 -4: X=0.08300000 Y=0.54150000 Z=0.75000000 -4: X=0.91700000 Y=0.45850000 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 2.27 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.19320000 Y=0.38640000 Z=0.06000000 MULT=12 ISPLIT= 8 -5: X=0.80680000 Y=0.61360000 Z=0.94000000 -5: X=0.80680000 Y=0.19320000 Z=0.56000000 -5: X=0.19320000 Y=0.80680000 Z=0.44000000 -5: X=0.38640000 Y=0.19320000 Z=0.56000000 -5: X=0.61360000 Y=0.80680000 Z=0.44000000 -5: X=0.61360000 Y=0.80680000 Z=0.06000000 -5: X=0.38640000 Y=0.19320000 Z=0.94000000 -5: X=0.80680000 Y=0.61360000 Z=0.56000000 -5: X=0.19320000 Y=0.38640000 Z=0.44000000 -5: X=0.19320000 Y=0.80680000 Z=0.06000000 -5: X=0.80680000 Y=0.19320000 Z=0.94000000 Mg NPT= 781 R0=.000100000 RMT= 2.27 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000