H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 11.449662 11.449662 28.391245 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.11656000 MULT= 4 ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.88344000 -2: X=0.66666666 Y=0.33333333 Z=0.61656000 -2: X=0.33333334 Y=0.66666667 Z=0.38344000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.65593000 MULT= 4 ISPLIT=15 -4: X=0.66666667 Y=0.33333333 Z=0.34407000 -4: X=0.66666666 Y=0.33333333 Z=0.15593000 -4: X=0.33333334 Y=0.66666667 Z=0.84407000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.52960000 Y=0.05920000 Z=0.25000000 MULT= 6 ISPLIT=15 -5: X=0.47040000 Y=0.94080000 Z=0.75000000 -5: X=0.47040000 Y=0.52960000 Z=0.75000000 -5: X=0.52960000 Y=0.47040000 Z=0.25000000 -5: X=0.05920000 Y=0.52960000 Z=0.75000000 -5: X=0.94080000 Y=0.47040000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17940000 Y=0.35880000 Z=0.59450000 MULT=12 ISPLIT=15 -6: X=0.82060000 Y=0.64120000 Z=0.40550000 -6: X=0.82060000 Y=0.17940000 Z=0.09450000 -6: X=0.17940000 Y=0.82060000 Z=0.90550000 -6: X=0.35880000 Y=0.17940000 Z=0.09450000 -6: X=0.64120000 Y=0.82060000 Z=0.90550000 -6: X=0.64120000 Y=0.82060000 Z=0.59450000 -6: X=0.35880000 Y=0.17940000 Z=0.40550000 -6: X=0.82060000 Y=0.64120000 Z=0.09450000 -6: X=0.17940000 Y=0.35880000 Z=0.90550000 -6: X=0.17940000 Y=0.82060000 Z=0.59450000 -6: X=0.82060000 Y=0.17940000 Z=0.40550000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000