H LATTICE,NONEQUIV.ATOMS 11 194 P63/mmc MODE OF CALC=RELA unit=bohr 19.862911 19.862911 53.596413 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.15800000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.84200000 -1: X=0.00000000 Y=0.00000000 Z=0.65800000 -1: X=0.00000000 Y=0.00000000 Z=0.34200000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 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=0.53730000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.46270000 -2: X=0.66666666 Y=0.33333333 Z=0.03730000 -2: X=0.33333334 Y=0.66666667 Z=0.96270000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 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=0.14270000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.85730000 -3: X=0.66666666 Y=0.33333333 Z=0.64270000 -3: X=0.33333334 Y=0.66666667 Z=0.35730000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.10110000 Y=0.20220000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.89890000 Y=0.79780000 Z=0.75000000 -5: X=0.89890000 Y=0.10110000 Z=0.75000000 -5: X=0.10110000 Y=0.89890000 Z=0.25000000 -5: X=0.20220000 Y=0.10110000 Z=0.75000000 -5: X=0.79780000 Y=0.89890000 Z=0.25000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.50000000 Y=0.00000000 Z=0.11770000 MULT=12 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.88230000 -6: X=0.50000000 Y=0.50000000 Z=0.61770000 -6: X=0.50000000 Y=0.50000000 Z=0.38230000 -6: X=0.00000000 Y=0.50000000 Z=0.61770000 -6: X=0.00000000 Y=0.50000000 Z=0.38230000 -6: X=0.00000000 Y=0.50000000 Z=0.11770000 -6: X=0.00000000 Y=0.50000000 Z=0.88230000 -6: X=0.50000000 Y=0.00000000 Z=0.61770000 -6: X=0.50000000 Y=0.00000000 Z=0.38230000 -6: X=0.50000000 Y=0.50000000 Z=0.11770000 -6: X=0.50000000 Y=0.50000000 Z=0.88230000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.23210000 Y=0.46420000 Z=0.05460000 MULT=12 ISPLIT= 8 -7: X=0.76790000 Y=0.53580000 Z=0.94540000 -7: X=0.76790000 Y=0.23210000 Z=0.55460000 -7: X=0.23210000 Y=0.76790000 Z=0.44540000 -7: X=0.46420000 Y=0.23210000 Z=0.55460000 -7: X=0.53580000 Y=0.76790000 Z=0.44540000 -7: X=0.53580000 Y=0.76790000 Z=0.05460000 -7: X=0.46420000 Y=0.23210000 Z=0.94540000 -7: X=0.76790000 Y=0.53580000 Z=0.55460000 -7: X=0.23210000 Y=0.46420000 Z=0.44540000 -7: X=0.23210000 Y=0.76790000 Z=0.05460000 -7: X=0.76790000 Y=0.23210000 Z=0.94540000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.16770000 Y=0.33540000 Z=0.15400000 MULT=12 ISPLIT= 8 -8: X=0.83230000 Y=0.66460000 Z=0.84600000 -8: X=0.83230000 Y=0.16770000 Z=0.65400000 -8: X=0.16770000 Y=0.83230000 Z=0.34600000 -8: X=0.33540000 Y=0.16770000 Z=0.65400000 -8: X=0.66460000 Y=0.83230000 Z=0.34600000 -8: X=0.66460000 Y=0.83230000 Z=0.15400000 -8: X=0.33540000 Y=0.16770000 Z=0.84600000 -8: X=0.83230000 Y=0.66460000 Z=0.65400000 -8: X=0.16770000 Y=0.33540000 Z=0.34600000 -8: X=0.16770000 Y=0.83230000 Z=0.15400000 -8: X=0.83230000 Y=0.16770000 Z=0.84600000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.17720000 Y=0.35440000 Z=0.68970000 MULT=12 ISPLIT= 8 -9: X=0.82280000 Y=0.64560000 Z=0.31030000 -9: X=0.82280000 Y=0.17720000 Z=0.18970000 -9: X=0.17720000 Y=0.82280000 Z=0.81030000 -9: X=0.35440000 Y=0.17720000 Z=0.18970000 -9: X=0.64560000 Y=0.82280000 Z=0.81030000 -9: X=0.64560000 Y=0.82280000 Z=0.68970000 -9: X=0.35440000 Y=0.17720000 Z=0.31030000 -9: X=0.82280000 Y=0.64560000 Z=0.18970000 -9: X=0.17720000 Y=0.35440000 Z=0.81030000 -9: X=0.17720000 Y=0.82280000 Z=0.68970000 -9: X=0.82280000 Y=0.17720000 Z=0.31030000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.52200000 Y=0.04400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.47800000 Y=0.95600000 Z=0.75000000 -10: X=0.47800000 Y=0.52200000 Z=0.75000000 -10: X=0.52200000 Y=0.47800000 Z=0.25000000 -10: X=0.04400000 Y=0.52200000 Z=0.75000000 -10: X=0.95600000 Y=0.47800000 Z=0.25000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.13690000 Y=0.27380000 Z=0.56250000 MULT=12 ISPLIT= 8 -11: X=0.86310000 Y=0.72620000 Z=0.43750000 -11: X=0.86310000 Y=0.13690000 Z=0.06250000 -11: X=0.13690000 Y=0.86310000 Z=0.93750000 -11: X=0.27380000 Y=0.13690000 Z=0.06250000 -11: X=0.72620000 Y=0.86310000 Z=0.93750000 -11: X=0.72620000 Y=0.86310000 Z=0.56250000 -11: X=0.27380000 Y=0.13690000 Z=0.43750000 -11: X=0.86310000 Y=0.72620000 Z=0.06250000 -11: X=0.13690000 Y=0.27380000 Z=0.93750000 -11: X=0.13690000 Y=0.86310000 Z=0.56250000 -11: X=0.86310000 Y=0.13690000 Z=0.43750000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000