H LATTICE,NONEQUIV.ATOMS 5 173 P63 MODE OF CALC=RELA unit=bohr 17.182146 17.182146 9.989470 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.89431000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.39431000 Ga NPT= 781 R0=.000050000 RMT= 1.93 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 -2: X=0.02336000 Y=0.33706000 Z=0.25374000 MULT= 6 ISPLIT= 8 -2: X=0.68630000 Y=0.02336000 Z=0.75374000 -2: X=0.66294000 Y=0.68630000 Z=0.25374000 -2: X=0.97664000 Y=0.66294000 Z=0.75374000 -2: X=0.31370000 Y=0.97664000 Z=0.25374000 -2: X=0.33706000 Y=0.31370000 Z=0.75374000 I NPT= 781 R0=.000010000 RMT= 1.80 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12730000 Y=0.55010000 Z=0.10770000 MULT= 6 ISPLIT= 8 -3: X=0.57720000 Y=0.12730000 Z=0.60770000 -3: X=0.44990000 Y=0.57720000 Z=0.10770000 -3: X=0.87270000 Y=0.44990000 Z=0.60770000 -3: X=0.42280000 Y=0.87270000 Z=0.10770000 -3: X=0.55010000 Y=0.42280000 Z=0.60770000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05080000 Y=0.22010000 Z=0.00550000 MULT= 6 ISPLIT= 8 -4: X=0.83070000 Y=0.05080000 Z=0.50550000 -4: X=0.77990000 Y=0.83070000 Z=0.00550000 -4: X=0.94920000 Y=0.77990000 Z=0.50550000 -4: X=0.16930000 Y=0.94920000 Z=0.00550000 -4: X=0.22010000 Y=0.16930000 Z=0.50550000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.47790000 Y=0.19160000 Z=0.16666667 MULT= 6 ISPLIT= 8 -5: X=0.28630000 Y=0.47790000 Z=0.66666667 -5: X=0.80840000 Y=0.28630000 Z=0.16666667 -5: X=0.52210000 Y=0.80840000 Z=0.66666667 -5: X=0.71370000 Y=0.52210000 Z=0.16666667 -5: X=0.19160000 Y=0.71370000 Z=0.66666667 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000