H LATTICE,NONEQUIV.ATOMS 7 176 P63/m MODE OF CALC=RELA unit=bohr 16.160938 16.160938 15.471188 90.000000 90.000000120.000000 ATOM -1: X=0.35290000 Y=0.01590000 Z=0.07540000 MULT=12 ISPLIT= 8 -1: X=0.64710000 Y=0.98410000 Z=0.92460000 -1: X=0.33700000 Y=0.35290000 Z=0.57540000 -1: X=0.66300000 Y=0.64710000 Z=0.42460000 -1: X=0.98410000 Y=0.33700000 Z=0.07540000 -1: X=0.01590000 Y=0.66300000 Z=0.92460000 -1: X=0.64710000 Y=0.98410000 Z=0.57540000 -1: X=0.35290000 Y=0.01590000 Z=0.42460000 -1: X=0.66300000 Y=0.64710000 Z=0.07540000 -1: X=0.33700000 Y=0.35290000 Z=0.92460000 -1: X=0.01590000 Y=0.66300000 Z=0.57540000 -1: X=0.98410000 Y=0.33700000 Z=0.42460000 Al NPT= 781 R0=.000100000 RMT= 1.66 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23000000 Y=0.23200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.77000000 Y=0.76800000 Z=0.75000000 -2: X=0.99800000 Y=0.23000000 Z=0.75000000 -2: X=0.00200000 Y=0.77000000 Z=0.25000000 -2: X=0.76800000 Y=0.99800000 Z=0.25000000 -2: X=0.23200000 Y=0.00200000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 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=0.05700000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.94300000 -3: X=0.66666666 Y=0.33333333 Z=0.55700000 -3: X=0.33333334 Y=0.66666667 Z=0.44300000 B NPT= 781 R0=.000100000 RMT= 1.18 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50060000 Y=0.11460000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.49940000 Y=0.88540000 Z=0.75000000 -4: X=0.38600000 Y=0.50060000 Z=0.75000000 -4: X=0.61400000 Y=0.49940000 Z=0.25000000 -4: X=0.88540000 Y=0.38600000 Z=0.25000000 -4: X=0.11460000 Y=0.61400000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.28470000 Y=0.19620000 Z=0.10190000 MULT=12 ISPLIT= 8 -5: X=0.71530000 Y=0.80380000 Z=0.89810000 -5: X=0.08850000 Y=0.28470000 Z=0.60190000 -5: X=0.91150000 Y=0.71530000 Z=0.39810000 -5: X=0.80380000 Y=0.08850000 Z=0.10190000 -5: X=0.19620000 Y=0.91150000 Z=0.89810000 -5: X=0.71530000 Y=0.80380000 Z=0.60190000 -5: X=0.28470000 Y=0.19620000 Z=0.39810000 -5: X=0.91150000 Y=0.71530000 Z=0.10190000 -5: X=0.08850000 Y=0.28470000 Z=0.89810000 -5: X=0.19620000 Y=0.91150000 Z=0.60190000 -5: X=0.80380000 Y=0.08850000 Z=0.39810000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -6: X=0.15010000 Y=0.58940000 Z=0.05350000 MULT=12 ISPLIT= 8 -6: X=0.84990000 Y=0.41060000 Z=0.94650000 -6: X=0.56070000 Y=0.15010000 Z=0.55350000 -6: X=0.43930000 Y=0.84990000 Z=0.44650000 -6: X=0.41060000 Y=0.56070000 Z=0.05350000 -6: X=0.58940000 Y=0.43930000 Z=0.94650000 -6: X=0.84990000 Y=0.41060000 Z=0.55350000 -6: X=0.15010000 Y=0.58940000 Z=0.44650000 -6: X=0.43930000 Y=0.84990000 Z=0.05350000 -6: X=0.56070000 Y=0.15010000 Z=0.94650000 -6: X=0.58940000 Y=0.43930000 Z=0.55350000 -6: X=0.41060000 Y=0.56070000 Z=0.44650000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -7: X=0.11450000 Y=0.30330000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.88550000 Y=0.69670000 Z=0.75000000 -7: X=0.81120000 Y=0.11450000 Z=0.75000000 -7: X=0.18880000 Y=0.88550000 Z=0.25000000 -7: X=0.69670000 Y=0.81120000 Z=0.25000000 -7: X=0.30330000 Y=0.18880000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000