H LATTICE,NONEQUIV.ATOMS 2 164 P-3m1 MODE OF CALC=RELA unit=bohr 5.516866 5.516866 8.906279 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.27874000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.72126000 Ti NPT= 781 R0=.000050000 RMT= 2.11 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.91 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000