H LATTICE,NONEQUIV.ATOMS 2 193 P63/mcm MODE OF CALC=RELA unit=bohr 13.501337 13.501337 12.302117 90.000000 90.000000120.000000 ATOM -1: X=0.31695000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.68305000 Y=0.00000000 Z=0.75000000 -1: X=0.31695000 Y=0.31695000 Z=0.75000000 -1: X=0.68305000 Y=0.68305000 Z=0.25000000 -1: X=0.00000000 Y=0.31695000 Z=0.25000000 -1: X=0.00000000 Y=0.68305000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.50000 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000