H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 15.376702 15.376702 37.074537 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.07670000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.92330000 -2: X=0.66666666 Y=0.33333333 Z=0.57670000 -2: X=0.33333334 Y=0.66666667 Z=0.42330000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.67170000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.32830000 -3: X=0.66666666 Y=0.33333333 Z=0.17170000 -3: X=0.33333334 Y=0.66666667 Z=0.82830000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50530000 Y=0.01060000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.49470000 Y=0.98940000 Z=0.75000000 -4: X=0.49470000 Y=0.50530000 Z=0.75000000 -4: X=0.50530000 Y=0.49470000 Z=0.25000000 -4: X=0.01060000 Y=0.50530000 Z=0.75000000 -4: X=0.98940000 Y=0.49470000 Z=0.25000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.17040000 Y=0.34080000 Z=0.59240000 MULT=12 ISPLIT= 8 -5: X=0.82960000 Y=0.65920000 Z=0.40760000 -5: X=0.82960000 Y=0.17040000 Z=0.09240000 -5: X=0.17040000 Y=0.82960000 Z=0.90760000 -5: X=0.34080000 Y=0.17040000 Z=0.09240000 -5: X=0.65920000 Y=0.82960000 Z=0.90760000 -5: X=0.65920000 Y=0.82960000 Z=0.59240000 -5: X=0.34080000 Y=0.17040000 Z=0.40760000 -5: X=0.82960000 Y=0.65920000 Z=0.09240000 -5: X=0.17040000 Y=0.34080000 Z=0.90760000 -5: X=0.17040000 Y=0.82960000 Z=0.59240000 -5: X=0.82960000 Y=0.17040000 Z=0.40760000 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