H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 13.989643 13.989643 34.782299 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=0.08900000 MULT= 4 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.91100000 -2: X=0.66666666 Y=0.33333333 Z=0.58900000 -2: X=0.33333334 Y=0.66666667 Z=0.41100000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 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=0.65950000 MULT= 4 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.34050000 -4: X=0.66666666 Y=0.33333333 Z=0.15950000 -4: X=0.33333334 Y=0.66666667 Z=0.84050000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50690000 Y=0.01380000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.49310000 Y=0.98620000 Z=0.75000000 -5: X=0.49310000 Y=0.50690000 Z=0.75000000 -5: X=0.50690000 Y=0.49310000 Z=0.25000000 -5: X=0.01380000 Y=0.50690000 Z=0.75000000 -5: X=0.98620000 Y=0.49310000 Z=0.25000000 Cl NPT= 781 R0=.000100000 RMT= 2.25 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.16510000 Y=0.33020000 Z=0.58160000 MULT=12 ISPLIT= 8 -6: X=0.83490000 Y=0.66980000 Z=0.41840000 -6: X=0.83490000 Y=0.16510000 Z=0.08160000 -6: X=0.16510000 Y=0.83490000 Z=0.91840000 -6: X=0.33020000 Y=0.16510000 Z=0.08160000 -6: X=0.66980000 Y=0.83490000 Z=0.91840000 -6: X=0.66980000 Y=0.83490000 Z=0.58160000 -6: X=0.33020000 Y=0.16510000 Z=0.41840000 -6: X=0.83490000 Y=0.66980000 Z=0.08160000 -6: X=0.16510000 Y=0.33020000 Z=0.91840000 -6: X=0.16510000 Y=0.83490000 Z=0.58160000 -6: X=0.83490000 Y=0.16510000 Z=0.41840000 Cl NPT= 781 R0=.000100000 RMT= 2.25 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000