H LATTICE,NONEQUIV.ATOMS 8 165 P-3c1 MODE OF CALC=RELA unit=bohr 10.534845 10.534845 41.561881 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.39230000 MULT= 4 ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.60770000 -2: X=0.33333333 Y=0.66666667 Z=0.89230000 -2: X=0.66666667 Y=0.33333333 Z=0.10770000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.21260000 MULT= 4 ISPLIT=15 -3: X=0.66666667 Y=0.33333333 Z=0.78740000 -3: X=0.33333333 Y=0.66666667 Z=0.71260000 -3: X=0.66666667 Y=0.33333333 Z=0.28740000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 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=0.05230000 MULT= 4 ISPLIT=15 -4: X=0.66666667 Y=0.33333333 Z=0.94770000 -4: X=0.33333333 Y=0.66666667 Z=0.55230000 -4: X=0.66666667 Y=0.33333333 Z=0.44770000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 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 -5: X=0.00000000 Y=0.00000000 Z=0.15960000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.00000000 Z=0.84040000 -5: X=0.00000000 Y=0.00000000 Z=0.65960000 -5: X=0.00000000 Y=0.00000000 Z=0.34040000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 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 -6: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 -6: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.16700000 Y=0.33100000 Z=0.09480000 MULT=12 ISPLIT=15 -7: X=0.83300000 Y=0.66900000 Z=0.90520000 -7: X=0.66900000 Y=0.83600000 Z=0.09480000 -7: X=0.33100000 Y=0.16400000 Z=0.90520000 -7: X=0.66900000 Y=0.83300000 Z=0.59480000 -7: X=0.33100000 Y=0.16700000 Z=0.40520000 -7: X=0.16400000 Y=0.83300000 Z=0.09480000 -7: X=0.83600000 Y=0.16700000 Z=0.90520000 -7: X=0.16700000 Y=0.83600000 Z=0.59480000 -7: X=0.83300000 Y=0.16400000 Z=0.40520000 -7: X=0.16400000 Y=0.33100000 Z=0.59480000 -7: X=0.83600000 Y=0.66900000 Z=0.40520000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.32700000 Y=0.07600000 Z=0.19940000 MULT=12 ISPLIT=15 -8: X=0.67300000 Y=0.92400000 Z=0.80060000 -8: X=0.92400000 Y=0.25100000 Z=0.19940000 -8: X=0.07600000 Y=0.74900000 Z=0.80060000 -8: X=0.92400000 Y=0.67300000 Z=0.69940000 -8: X=0.07600000 Y=0.32700000 Z=0.30060000 -8: X=0.74900000 Y=0.67300000 Z=0.19940000 -8: X=0.25100000 Y=0.32700000 Z=0.80060000 -8: X=0.32700000 Y=0.25100000 Z=0.69940000 -8: X=0.67300000 Y=0.74900000 Z=0.30060000 -8: X=0.74900000 Y=0.07600000 Z=0.69940000 -8: X=0.25100000 Y=0.92400000 Z=0.30060000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000