H LATTICE,NONEQUIV.ATOMS 9 186 P63mc MODE OF CALC=RELA unit=bohr 6.324535 6.324535 42.026375 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.55600000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.05600000 Zr NPT= 781 R0=.000010000 RMT= 2.37 Z: 40.00000 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=0.93900000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.43900000 Zr NPT= 781 R0=.000010000 RMT= 2.37 Z: 40.00000 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=0.24100000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.74100000 Al NPT= 781 R0=.000100000 RMT= 1.91 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 -4: X=0.00000000 Y=0.00000000 Z=0.15700000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.65700000 Al NPT= 781 R0=.000100000 RMT= 1.91 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=0.00000000 Y=0.00000000 Z=0.33800000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.83800000 Al NPT= 781 R0=.000100000 RMT= 1.91 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=0.33333333 Y=0.66666667 Z=0.12700000 MULT= 2 ISPLIT= 4 -6: X=0.66666666 Y=0.33333333 Z=0.62700000 C NPT= 781 R0=.000100000 RMT= 1.73 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.37000000 MULT= 2 ISPLIT= 4 -7: X=0.66666666 Y=0.33333333 Z=0.87000000 C NPT= 781 R0=.000100000 RMT= 1.73 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -8: X=0.00000000 Y=0.00000000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.73 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.24900000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.74900000 C NPT= 781 R0=.000100000 RMT= 1.73 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000