H LATTICE,NONEQUIV.ATOMS 9 176 P63/m MODE OF CALC=RELA unit=bohr 20.322115 20.322115 21.650592 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26417000 Y=0.40255000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.73583000 Y=0.59745000 Z=0.75000000 -2: X=0.86162000 Y=0.26417000 Z=0.75000000 -2: X=0.13838000 Y=0.73583000 Z=0.25000000 -2: X=0.59745000 Y=0.86162000 Z=0.25000000 -2: X=0.40255000 Y=0.13838000 Z=0.75000000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.45790000 Y=0.16090000 Z=0.10894000 MULT=12 ISPLIT= 8 -3: X=0.54210000 Y=0.83910000 Z=0.89106000 -3: X=0.29700000 Y=0.45790000 Z=0.60894000 -3: X=0.70300000 Y=0.54210000 Z=0.39106000 -3: X=0.83910000 Y=0.29700000 Z=0.10894000 -3: X=0.16090000 Y=0.70300000 Z=0.89106000 -3: X=0.54210000 Y=0.83910000 Z=0.60894000 -3: X=0.45790000 Y=0.16090000 Z=0.39106000 -3: X=0.70300000 Y=0.54210000 Z=0.10894000 -3: X=0.29700000 Y=0.45790000 Z=0.89106000 -3: X=0.16090000 Y=0.70300000 Z=0.60894000 -3: X=0.83910000 Y=0.29700000 Z=0.39106000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.42185000 Y=0.38544000 Z=0.07978000 MULT=12 ISPLIT= 8 -4: X=0.57815000 Y=0.61456000 Z=0.92022000 -4: X=0.03641000 Y=0.42185000 Z=0.57978000 -4: X=0.96359000 Y=0.57815000 Z=0.42022000 -4: X=0.61456000 Y=0.03641000 Z=0.07978000 -4: X=0.38544000 Y=0.96359000 Z=0.92022000 -4: X=0.57815000 Y=0.61456000 Z=0.57978000 -4: X=0.42185000 Y=0.38544000 Z=0.42022000 -4: X=0.96359000 Y=0.57815000 Z=0.07978000 -4: X=0.03641000 Y=0.42185000 Z=0.92022000 -4: X=0.38544000 Y=0.96359000 Z=0.57978000 -4: X=0.61456000 Y=0.03641000 Z=0.42022000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05590000 Y=0.45530000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.94410000 Y=0.54470000 Z=0.75000000 -5: X=0.60060000 Y=0.05590000 Z=0.75000000 -5: X=0.39940000 Y=0.94410000 Z=0.25000000 -5: X=0.54470000 Y=0.60060000 Z=0.25000000 -5: X=0.45530000 Y=0.39940000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12561000 Y=0.27832000 Z=0.05637000 MULT=12 ISPLIT= 8 -6: X=0.87439000 Y=0.72168000 Z=0.94363000 -6: X=0.84729000 Y=0.12561000 Z=0.55637000 -6: X=0.15271000 Y=0.87439000 Z=0.44363000 -6: X=0.72168000 Y=0.84729000 Z=0.05637000 -6: X=0.27832000 Y=0.15271000 Z=0.94363000 -6: X=0.87439000 Y=0.72168000 Z=0.55637000 -6: X=0.12561000 Y=0.27832000 Z=0.44363000 -6: X=0.15271000 Y=0.87439000 Z=0.05637000 -6: X=0.84729000 Y=0.12561000 Z=0.94363000 -6: X=0.27832000 Y=0.15271000 Z=0.55637000 -6: X=0.72168000 Y=0.84729000 Z=0.44363000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -7: X=0.33333333 Y=0.66666667 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.29 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.08920000 MULT= 4 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.91080000 -8: X=0.66666666 Y=0.33333333 Z=0.58920000 -8: X=0.33333334 Y=0.66666667 Z=0.41080000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20230000 Y=0.10190000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.79770000 Y=0.89810000 Z=0.75000000 -9: X=0.10040000 Y=0.20230000 Z=0.75000000 -9: X=0.89960000 Y=0.79770000 Z=0.25000000 -9: X=0.89810000 Y=0.10040000 Z=0.25000000 -9: X=0.10190000 Y=0.89960000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000