H LATTICE,NONEQUIV.ATOMS 10 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.575285 10.575285 42.569294 90.000000 90.000000120.000000 ATOM -1: X=0.16650000 Y=0.33300000 Z=0.60600000 MULT=12 ISPLIT= 8 -1: X=0.83350000 Y=0.66700000 Z=0.39400000 -1: X=0.83350000 Y=0.16650000 Z=0.10600000 -1: X=0.16650000 Y=0.83350000 Z=0.89400000 -1: X=0.33300000 Y=0.16650000 Z=0.10600000 -1: X=0.66700000 Y=0.83350000 Z=0.89400000 -1: X=0.66700000 Y=0.83350000 Z=0.60600000 -1: X=0.33300000 Y=0.16650000 Z=0.39400000 -1: X=0.83350000 Y=0.66700000 Z=0.10600000 -1: X=0.16650000 Y=0.33300000 Z=0.89400000 -1: X=0.16650000 Y=0.83350000 Z=0.60600000 -1: X=0.83350000 Y=0.16650000 Z=0.39400000 Al NPT= 781 R0=.000100000 RMT= 1.58 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.02480000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.97520000 -2: X=0.66666666 Y=0.33333333 Z=0.52480000 -2: X=0.33333334 Y=0.66666667 Z=0.47520000 Al NPT= 781 R0=.000100000 RMT= 1.58 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 -3: X=0.33333333 Y=0.66666667 Z=0.17530000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.82470000 -3: X=0.66666666 Y=0.33333333 Z=0.67530000 -3: X=0.33333334 Y=0.66666667 Z=0.32470000 Al NPT= 781 R0=.000100000 RMT= 1.58 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=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.58 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=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.25000000 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 -6: X=0.16240000 Y=0.32480000 Z=0.04960000 MULT=12 ISPLIT= 8 -6: X=0.83760000 Y=0.67520000 Z=0.95040000 -6: X=0.83760000 Y=0.16240000 Z=0.54960000 -6: X=0.16240000 Y=0.83760000 Z=0.45040000 -6: X=0.32480000 Y=0.16240000 Z=0.54960000 -6: X=0.67520000 Y=0.83760000 Z=0.45040000 -6: X=0.67520000 Y=0.83760000 Z=0.04960000 -6: X=0.32480000 Y=0.16240000 Z=0.95040000 -6: X=0.83760000 Y=0.67520000 Z=0.54960000 -6: X=0.16240000 Y=0.32480000 Z=0.45040000 -6: X=0.16240000 Y=0.83760000 Z=0.04960000 -6: X=0.83760000 Y=0.16240000 Z=0.95040000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.50160000 Y=0.00320000 Z=0.14640000 MULT=12 ISPLIT= 8 -7: X=0.49840000 Y=0.99680000 Z=0.85360000 -7: X=0.49840000 Y=0.50160000 Z=0.64640000 -7: X=0.50160000 Y=0.49840000 Z=0.35360000 -7: X=0.00320000 Y=0.50160000 Z=0.64640000 -7: X=0.99680000 Y=0.49840000 Z=0.35360000 -7: X=0.99680000 Y=0.49840000 Z=0.14640000 -7: X=0.00320000 Y=0.50160000 Z=0.85360000 -7: X=0.49840000 Y=0.99680000 Z=0.64640000 -7: X=0.50160000 Y=0.00320000 Z=0.35360000 -7: X=0.50160000 Y=0.49840000 Z=0.14640000 -7: X=0.49840000 Y=0.50160000 Z=0.85360000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.55400000 MULT= 4 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.44600000 -8: X=0.66666666 Y=0.33333333 Z=0.05400000 -8: X=0.33333334 Y=0.66666667 Z=0.94600000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.00000000 Y=0.00000000 Z=0.14210000 MULT= 4 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.85790000 -9: X=0.00000000 Y=0.00000000 Z=0.64210000 -9: X=0.00000000 Y=0.00000000 Z=0.35790000 O NPT= 781 R0=.000100000 RMT= 1.58 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 -10: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000