H LATTICE,NONEQUIV.ATOMS 3 193 P63/mcm MODE OF CALC=RELA unit=bohr 14.242866 14.242866 9.870040 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.45 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 -2: X=0.23000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.77000000 Y=0.00000000 Z=0.75000000 -2: X=0.23000000 Y=0.23000000 Z=0.75000000 -2: X=0.77000000 Y=0.77000000 Z=0.25000000 -2: X=0.00000000 Y=0.23000000 Z=0.25000000 -2: X=0.00000000 Y=0.77000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.45 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 -3: X=0.60000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.40000000 Y=0.00000000 Z=0.75000000 -3: X=0.60000000 Y=0.60000000 Z=0.75000000 -3: X=0.40000000 Y=0.40000000 Z=0.25000000 -3: X=0.00000000 Y=0.60000000 Z=0.25000000 -3: X=0.00000000 Y=0.40000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.46 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000