H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 15.626145 15.626145 37.620668 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.56990000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.43010000 -1: X=0.66666666 Y=0.33333333 Z=0.06990000 -1: X=0.33333334 Y=0.66666667 Z=0.93010000 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: 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 -3: X=0.33333333 Y=0.66666667 Z=0.17142000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.82858000 -3: X=0.66666666 Y=0.33333333 Z=0.67142000 -3: X=0.33333334 Y=0.66666667 Z=0.32858000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.16813000 Y=0.33626000 Z=0.08990000 MULT=12 ISPLIT= 8 -4: X=0.83187000 Y=0.66374000 Z=0.91010000 -4: X=0.83187000 Y=0.16813000 Z=0.58990000 -4: X=0.16813000 Y=0.83187000 Z=0.41010000 -4: X=0.33626000 Y=0.16813000 Z=0.58990000 -4: X=0.66374000 Y=0.83187000 Z=0.41010000 -4: X=0.66374000 Y=0.83187000 Z=0.08990000 -4: X=0.33626000 Y=0.16813000 Z=0.91010000 -4: X=0.83187000 Y=0.66374000 Z=0.58990000 -4: X=0.16813000 Y=0.33626000 Z=0.41010000 -4: X=0.16813000 Y=0.83187000 Z=0.08990000 -4: X=0.83187000 Y=0.16813000 Z=0.91010000 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 ATOM -5: X=0.50500000 Y=0.01000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.49500000 Y=0.99000000 Z=0.75000000 -5: X=0.49500000 Y=0.50500000 Z=0.75000000 -5: X=0.50500000 Y=0.49500000 Z=0.25000000 -5: X=0.01000000 Y=0.50500000 Z=0.75000000 -5: X=0.99000000 Y=0.49500000 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