H LATTICE,NONEQUIV.ATOMS 2 152 P3121 MODE OF CALC=RELA unit=bohr 9.998541 9.998541 11.589690 90.000000 90.000000120.000000 ATOM -1: X=0.54700000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.54700000 Z=0.66666666 -1: X=0.45300000 Y=0.45300000 Z=0.00000000 Ti NPT= 781 R0=.000050000 RMT= 1.71 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.40800000 Y=0.10500000 Z=0.11833000 MULT= 6 ISPLIT= 8 -2: X=0.89500000 Y=0.30300000 Z=0.45166333 -2: X=0.10500000 Y=0.40800000 Z=0.88167000 -2: X=0.69700000 Y=0.59200000 Z=0.78499667 -2: X=0.59200000 Y=0.69700000 Z=0.21500333 -2: X=0.30300000 Y=0.89500000 Z=0.54833667 O NPT= 781 R0=.000100000 RMT= 1.54 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000