H LATTICE,NONEQUIV.ATOMS 9 173 P63 MODE OF CALC=RELA unit=bohr 16.867695 16.867695 16.059838 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 Sr NPT= 781 R0=.000010000 RMT= 2.42 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.51000000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.01000000 Sr NPT= 781 R0=.000010000 RMT= 2.42 Z: 38.00000 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=0.00800000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.50800000 Sr NPT= 781 R0=.000010000 RMT= 2.42 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33700000 Y=0.00500000 Z=0.31500000 MULT= 6 ISPLIT= 8 -4: X=0.33200000 Y=0.33700000 Z=0.81500000 -4: X=0.99500000 Y=0.33200000 Z=0.31500000 -4: X=0.66300000 Y=0.99500000 Z=0.81500000 -4: X=0.66800000 Y=0.66300000 Z=0.31500000 -4: X=0.00500000 Y=0.66800000 Z=0.81500000 Al NPT= 781 R0=.000100000 RMT= 1.47 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 -5: X=0.32800000 Y=0.33500000 Z=0.20700000 MULT= 6 ISPLIT= 8 -5: X=0.99300000 Y=0.32800000 Z=0.70700000 -5: X=0.66500000 Y=0.99300000 Z=0.20700000 -5: X=0.67200000 Y=0.66500000 Z=0.70700000 -5: X=0.00700000 Y=0.67200000 Z=0.20700000 -5: X=0.33500000 Y=0.00700000 Z=0.70700000 Al NPT= 781 R0=.000100000 RMT= 1.47 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 -6: X=0.35600000 Y=0.06700000 Z=0.49000000 MULT= 6 ISPLIT= 8 -6: X=0.28900000 Y=0.35600000 Z=0.99000000 -6: X=0.93300000 Y=0.28900000 Z=0.49000000 -6: X=0.64400000 Y=0.93300000 Z=0.99000000 -6: X=0.71100000 Y=0.64400000 Z=0.49000000 -6: X=0.06700000 Y=0.71100000 Z=0.99000000 O NPT= 781 R0=.000100000 RMT= 1.47 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=0.24800000 Y=0.12600000 Z=0.20200000 MULT= 6 ISPLIT= 8 -7: X=0.12200000 Y=0.24800000 Z=0.70200000 -7: X=0.87400000 Y=0.12200000 Z=0.20200000 -7: X=0.75200000 Y=0.87400000 Z=0.70200000 -7: X=0.87800000 Y=0.75200000 Z=0.20200000 -7: X=0.12600000 Y=0.87800000 Z=0.70200000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -8: X=0.21000000 Y=0.42500000 Z=0.26100000 MULT= 6 ISPLIT= 8 -8: X=0.78500000 Y=0.21000000 Z=0.76100000 -8: X=0.57500000 Y=0.78500000 Z=0.26100000 -8: X=0.79000000 Y=0.57500000 Z=0.76100000 -8: X=0.21500000 Y=0.79000000 Z=0.26100000 -8: X=0.42500000 Y=0.21500000 Z=0.76100000 O NPT= 781 R0=.000100000 RMT= 1.47 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 -9: X=0.54900000 Y=0.09300000 Z=0.23700000 MULT= 6 ISPLIT= 8 -9: X=0.45600000 Y=0.54900000 Z=0.73700000 -9: X=0.90700000 Y=0.45600000 Z=0.23700000 -9: X=0.45100000 Y=0.90700000 Z=0.73700000 -9: X=0.54400000 Y=0.45100000 Z=0.23700000 -9: X=0.09300000 Y=0.54400000 Z=0.73700000 O NPT= 781 R0=.000100000 RMT= 1.47 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000