H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 11.074362 11.074362 27.030076 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 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=0.33333333 Y=0.66666667 Z=0.06300000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.93700000 -2: X=0.66666666 Y=0.33333333 Z=0.56300000 -2: X=0.33333334 Y=0.66666667 Z=0.43700000 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=0.00000000 Y=0.00000000 Z=0.14930000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.85070000 -3: X=0.00000000 Y=0.00000000 Z=0.64930000 -3: X=0.00000000 Y=0.00000000 Z=0.35070000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14260000 Y=0.28520000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.85740000 Y=0.71480000 Z=0.75000000 -4: X=0.85740000 Y=0.14260000 Z=0.75000000 -4: X=0.14260000 Y=0.85740000 Z=0.25000000 -4: X=0.28520000 Y=0.14260000 Z=0.75000000 -4: X=0.71480000 Y=0.85740000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.16390000 Y=0.32780000 Z=0.59060000 MULT=12 ISPLIT= 8 -5: X=0.83610000 Y=0.67220000 Z=0.40940000 -5: X=0.83610000 Y=0.16390000 Z=0.09060000 -5: X=0.16390000 Y=0.83610000 Z=0.90940000 -5: X=0.32780000 Y=0.16390000 Z=0.09060000 -5: X=0.67220000 Y=0.83610000 Z=0.90940000 -5: X=0.67220000 Y=0.83610000 Z=0.59060000 -5: X=0.32780000 Y=0.16390000 Z=0.40940000 -5: X=0.83610000 Y=0.67220000 Z=0.09060000 -5: X=0.16390000 Y=0.32780000 Z=0.90940000 -5: X=0.16390000 Y=0.83610000 Z=0.59060000 -5: X=0.83610000 Y=0.16390000 Z=0.40940000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000