H LATTICE,NONEQUIV.ATOMS 4 190 P-62c MODE OF CALC=RELA unit=bohr 13.424992 13.424992 13.633429 90.000000 90.000000120.000000 ATOM -1: X=0.41000000 Y=0.39190000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.98190000 Y=0.59000000 Z=0.25000000 -1: X=0.39190000 Y=0.41000000 Z=0.75000000 -1: X=0.60810000 Y=0.01810000 Z=0.25000000 -1: X=0.01810000 Y=0.60810000 Z=0.75000000 -1: X=0.59000000 Y=0.98190000 Z=0.75000000 Zr NPT= 781 R0=.000010000 RMT= 2.49 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 -2: X=0.33333333 Y=0.66666667 Z=0.02530000 MULT= 4 ISPLIT= 4 -2: X=0.33333334 Y=0.66666667 Z=0.47470000 -2: X=0.66666667 Y=0.33333333 Z=0.52530000 -2: X=0.66666666 Y=0.33333333 Z=0.97470000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 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=0.25000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25270000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -4: X=0.74730000 Y=0.74730000 Z=0.50000000 -4: X=0.00000000 Y=0.25270000 Z=0.50000000 -4: X=0.00000000 Y=0.25270000 Z=0.00000000 -4: X=0.25270000 Y=0.00000000 Z=0.50000000 -4: X=0.74730000 Y=0.74730000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.15 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000