H LATTICE,NONEQUIV.ATOMS 11 194 P63/mmc MODE OF CALC=RELA unit=bohr 10.514436 10.514436 41.577754 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 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 -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 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 -4: X=0.33333333 Y=0.66666667 Z=0.02800000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.97200000 -4: X=0.66666666 Y=0.33333333 Z=0.52800000 -4: X=0.33333334 Y=0.66666667 Z=0.47200000 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 -5: X=0.33333333 Y=0.66666667 Z=0.18800000 MULT= 4 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.81200000 -5: X=0.66666666 Y=0.33333333 Z=0.68800000 -5: X=0.33333334 Y=0.66666667 Z=0.31200000 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 -6: X=0.16800000 Y=0.33600000 Z=0.60800000 MULT=12 ISPLIT= 8 -6: X=0.83200000 Y=0.66400000 Z=0.39200000 -6: X=0.83200000 Y=0.16800000 Z=0.10800000 -6: X=0.16800000 Y=0.83200000 Z=0.89200000 -6: X=0.33600000 Y=0.16800000 Z=0.10800000 -6: X=0.66400000 Y=0.83200000 Z=0.89200000 -6: X=0.66400000 Y=0.83200000 Z=0.60800000 -6: X=0.33600000 Y=0.16800000 Z=0.39200000 -6: X=0.83200000 Y=0.66400000 Z=0.10800000 -6: X=0.16800000 Y=0.33600000 Z=0.89200000 -6: X=0.16800000 Y=0.83200000 Z=0.60800000 -6: X=0.83200000 Y=0.16800000 Z=0.39200000 Al NPT= 781 R0=.000100000 RMT= 1.66 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 -7: X=0.00000000 Y=0.00000000 Z=0.14800000 MULT= 4 ISPLIT= 4 -7: X=0.00000000 Y=0.00000000 Z=0.85200000 -7: X=0.00000000 Y=0.00000000 Z=0.64800000 -7: X=0.00000000 Y=0.00000000 Z=0.35200000 O NPT= 781 R0=.000100000 RMT= 1.66 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=0.33333333 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= 1.66 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=0.18300000 Y=0.36600000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.81700000 Y=0.63400000 Z=0.75000000 -9: X=0.81700000 Y=0.18300000 Z=0.75000000 -9: X=0.18300000 Y=0.81700000 Z=0.25000000 -9: X=0.36600000 Y=0.18300000 Z=0.75000000 -9: X=0.63400000 Y=0.81700000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.15500000 Y=0.31000000 Z=0.05200000 MULT=12 ISPLIT= 8 -10: X=0.84500000 Y=0.69000000 Z=0.94800000 -10: X=0.84500000 Y=0.15500000 Z=0.55200000 -10: X=0.15500000 Y=0.84500000 Z=0.44800000 -10: X=0.31000000 Y=0.15500000 Z=0.55200000 -10: X=0.69000000 Y=0.84500000 Z=0.44800000 -10: X=0.69000000 Y=0.84500000 Z=0.05200000 -10: X=0.31000000 Y=0.15500000 Z=0.94800000 -10: X=0.84500000 Y=0.69000000 Z=0.55200000 -10: X=0.15500000 Y=0.31000000 Z=0.44800000 -10: X=0.15500000 Y=0.84500000 Z=0.05200000 -10: X=0.84500000 Y=0.15500000 Z=0.94800000 O NPT= 781 R0=.000100000 RMT= 1.66 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 -11: X=0.50200000 Y=0.00400000 Z=0.14800000 MULT=12 ISPLIT= 8 -11: X=0.49800000 Y=0.99600000 Z=0.85200000 -11: X=0.49800000 Y=0.50200000 Z=0.64800000 -11: X=0.50200000 Y=0.49800000 Z=0.35200000 -11: X=0.00400000 Y=0.50200000 Z=0.64800000 -11: X=0.99600000 Y=0.49800000 Z=0.35200000 -11: X=0.99600000 Y=0.49800000 Z=0.14800000 -11: X=0.00400000 Y=0.50200000 Z=0.85200000 -11: X=0.49800000 Y=0.99600000 Z=0.64800000 -11: X=0.50200000 Y=0.00400000 Z=0.35200000 -11: X=0.50200000 Y=0.49800000 Z=0.14800000 -11: X=0.49800000 Y=0.50200000 Z=0.85200000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000