H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 15.775434 15.775434 39.548189 90.000000 90.000000120.000000 ATOM -1: X=0.16680000 Y=0.33360000 Z=0.08110000 MULT=12 ISPLIT= 8 -1: X=0.83320000 Y=0.66640000 Z=0.91890000 -1: X=0.83320000 Y=0.16680000 Z=0.58110000 -1: X=0.16680000 Y=0.83320000 Z=0.41890000 -1: X=0.33360000 Y=0.16680000 Z=0.58110000 -1: X=0.66640000 Y=0.83320000 Z=0.41890000 -1: X=0.66640000 Y=0.83320000 Z=0.08110000 -1: X=0.33360000 Y=0.16680000 Z=0.91890000 -1: X=0.83320000 Y=0.66640000 Z=0.58110000 -1: X=0.16680000 Y=0.33360000 Z=0.41890000 -1: X=0.16680000 Y=0.83320000 Z=0.08110000 -1: X=0.83320000 Y=0.16680000 Z=0.91890000 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 -2: X=0.50670000 Y=0.01340000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.49330000 Y=0.98660000 Z=0.75000000 -2: X=0.49330000 Y=0.50670000 Z=0.75000000 -2: X=0.50670000 Y=0.49330000 Z=0.25000000 -2: X=0.01340000 Y=0.50670000 Z=0.75000000 -2: X=0.98660000 Y=0.49330000 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 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.15500000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.84500000 -3: X=0.66666666 Y=0.33333333 Z=0.65500000 -3: X=0.33333334 Y=0.66666667 Z=0.34500000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.58350000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.41650000 -4: X=0.66666666 Y=0.33333333 Z=0.08350000 -4: X=0.33333334 Y=0.66666667 Z=0.91650000 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 -5: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -5: 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