H LATTICE,NONEQUIV.ATOMS 4 189 P-62m MODE OF CALC=RELA unit=bohr 10.072240 10.072240 5.909174 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.96 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 Ti NPT= 781 R0=.000050000 RMT= 1.96 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26300000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.73700000 Y=0.73700000 Z=0.50000000 -3: X=0.00000000 Y=0.26300000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.78 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 -4: X=0.60100000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.39900000 Y=0.39900000 Z=0.00000000 -4: X=0.00000000 Y=0.60100000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.78 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000