H LATTICE,NONEQUIV.ATOMS 11 194 P63/mmc MODE OF CALC=RELA unit=bohr 11.207210 11.207210 55.792085 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.12687000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.87313000 -1: X=0.00000000 Y=0.00000000 Z=0.62687000 -1: X=0.00000000 Y=0.00000000 Z=0.37313000 Y NPT= 781 R0=.000010000 RMT= 2.16 Z: 39.00000 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 Ba NPT= 781 R0=.000010000 RMT= 2.33 Z: 56.00000 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=0.58815000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.41185000 -3: X=0.66666666 Y=0.33333333 Z=0.08815000 -3: X=0.33333334 Y=0.66666667 Z=0.91185000 Ba NPT= 781 R0=.000010000 RMT= 2.33 Z: 56.00000 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=0.18285000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.81715000 -4: X=0.66666666 Y=0.33333333 Z=0.68285000 -4: X=0.33333334 Y=0.66666667 Z=0.31715000 Ba NPT= 781 R0=.000010000 RMT= 2.33 Z: 56.00000 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=0.25000000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.33 Z: 56.00000 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=0.05490000 MULT= 4 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.94510000 -6: X=0.66666666 Y=0.33333333 Z=0.55490000 -6: X=0.33333334 Y=0.66666667 Z=0.44510000 Ti NPT= 781 R0=.000050000 RMT= 1.72 Z: 22.00000 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=0.70390000 MULT= 4 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.29610000 -7: X=0.66666666 Y=0.33333333 Z=0.20390000 -7: X=0.33333334 Y=0.66666667 Z=0.79610000 Ti NPT= 781 R0=.000050000 RMT= 1.72 Z: 22.00000 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=0.50410000 MULT= 4 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.49590000 -8: X=0.66666666 Y=0.33333333 Z=0.00410000 -8: X=0.33333334 Y=0.66666667 Z=0.99590000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.16890000 Y=0.33780000 Z=0.07797000 MULT=12 ISPLIT= 8 -9: X=0.83110000 Y=0.66220000 Z=0.92203000 -9: X=0.83110000 Y=0.16890000 Z=0.57797000 -9: X=0.16890000 Y=0.83110000 Z=0.42203000 -9: X=0.33780000 Y=0.16890000 Z=0.57797000 -9: X=0.66220000 Y=0.83110000 Z=0.42203000 -9: X=0.66220000 Y=0.83110000 Z=0.07797000 -9: X=0.33780000 Y=0.16890000 Z=0.92203000 -9: X=0.83110000 Y=0.66220000 Z=0.57797000 -9: X=0.16890000 Y=0.33780000 Z=0.42203000 -9: X=0.16890000 Y=0.83110000 Z=0.07797000 -9: X=0.83110000 Y=0.16890000 Z=0.92203000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -10: X=0.17550000 Y=0.35100000 Z=0.66875000 MULT=12 ISPLIT= 8 -10: X=0.82450000 Y=0.64900000 Z=0.33125000 -10: X=0.82450000 Y=0.17550000 Z=0.16875000 -10: X=0.17550000 Y=0.82450000 Z=0.83125000 -10: X=0.35100000 Y=0.17550000 Z=0.16875000 -10: X=0.64900000 Y=0.82450000 Z=0.83125000 -10: X=0.64900000 Y=0.82450000 Z=0.66875000 -10: X=0.35100000 Y=0.17550000 Z=0.33125000 -10: X=0.82450000 Y=0.64900000 Z=0.16875000 -10: X=0.17550000 Y=0.35100000 Z=0.83125000 -10: X=0.17550000 Y=0.82450000 Z=0.66875000 -10: X=0.82450000 Y=0.17550000 Z=0.33125000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.52120000 Y=0.04240000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.47880000 Y=0.95760000 Z=0.75000000 -11: X=0.47880000 Y=0.52120000 Z=0.75000000 -11: X=0.52120000 Y=0.47880000 Z=0.25000000 -11: X=0.04240000 Y=0.52120000 Z=0.75000000 -11: X=0.95760000 Y=0.47880000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.55 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000