H LATTICE,NONEQUIV.ATOMS 4 194 P63/mmc MODE OF CALC=RELA unit=bohr 11.512401 11.512401 33.557757 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.56944000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.43056000 -1: X=0.66666666 Y=0.33333333 Z=0.06944000 -1: X=0.33333334 Y=0.66666667 Z=0.93056000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.14214000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.85786000 -2: X=0.00000000 Y=0.00000000 Z=0.64214000 -2: X=0.00000000 Y=0.00000000 Z=0.35786000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.13620000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.86380000 -3: X=0.66666666 Y=0.33333333 Z=0.63620000 -3: X=0.33333334 Y=0.66666667 Z=0.36380000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.51020000 Y=0.02040000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.48980000 Y=0.97960000 Z=0.75000000 -4: X=0.48980000 Y=0.51020000 Z=0.75000000 -4: X=0.51020000 Y=0.48980000 Z=0.25000000 -4: X=0.02040000 Y=0.51020000 Z=0.75000000 -4: X=0.97960000 Y=0.48980000 Z=0.25000000 Al NPT= 781 R0=.000100000 RMT= 2.50000 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000