H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 15.885038 15.885038 40.213372 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.07150000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.92850000 -1: X=0.66666666 Y=0.33333333 Z=0.57150000 -1: X=0.33333334 Y=0.66666667 Z=0.42850000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.65480000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.34520000 -3: X=0.66666666 Y=0.33333333 Z=0.15480000 -3: X=0.33333334 Y=0.66666667 Z=0.84520000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16290000 Y=0.32580000 Z=0.58422000 MULT=12 ISPLIT= 8 -4: X=0.83710000 Y=0.67420000 Z=0.41578000 -4: X=0.83710000 Y=0.16290000 Z=0.08422000 -4: X=0.16290000 Y=0.83710000 Z=0.91578000 -4: X=0.32580000 Y=0.16290000 Z=0.08422000 -4: X=0.67420000 Y=0.83710000 Z=0.91578000 -4: X=0.67420000 Y=0.83710000 Z=0.58422000 -4: X=0.32580000 Y=0.16290000 Z=0.41578000 -4: X=0.83710000 Y=0.67420000 Z=0.08422000 -4: X=0.16290000 Y=0.32580000 Z=0.91578000 -4: X=0.16290000 Y=0.83710000 Z=0.58422000 -4: X=0.83710000 Y=0.16290000 Z=0.41578000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.50320000 Y=0.00640000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.49680000 Y=0.99360000 Z=0.75000000 -5: X=0.49680000 Y=0.50320000 Z=0.75000000 -5: X=0.50320000 Y=0.49680000 Z=0.25000000 -5: X=0.00640000 Y=0.50320000 Z=0.75000000 -5: X=0.99360000 Y=0.49680000 Z=0.25000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000