H LATTICE,NONEQUIV.ATOMS 2 194 P63/mmc MODE OF CALC=RELA unit=bohr 11.185100 11.185100 9.021175 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.75000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.25000000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14200000 Y=0.28400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.85800000 Y=0.71600000 Z=0.75000000 -2: X=0.85800000 Y=0.14200000 Z=0.75000000 -2: X=0.14200000 Y=0.85800000 Z=0.25000000 -2: X=0.28400000 Y=0.14200000 Z=0.75000000 -2: X=0.71600000 Y=0.85800000 Z=0.25000000 Ti NPT= 781 R0=.000050000 RMT= 2.37 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000