H LATTICE,NONEQUIV.ATOMS 5 185 P63cm MODE OF CALC=RELA unit=bohr 14.948301 14.948301 15.726868 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.17100000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.67100000 Mg NPT= 781 R0=.000100000 RMT= 2.25 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.28660000 MULT= 4 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.78660000 -2: X=0.66666667 Y=0.33333333 Z=0.28660000 -2: X=0.33333334 Y=0.66666667 Z=0.78660000 Mg NPT= 781 R0=.000100000 RMT= 2.25 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.71500000 Y=0.00000000 Z=0.41320000 MULT= 6 ISPLIT= 8 -3: X=0.71500000 Y=0.71500000 Z=0.91320000 -3: X=0.00000000 Y=0.71500000 Z=0.41320000 -3: X=0.28500000 Y=0.00000000 Z=0.91320000 -3: X=0.28500000 Y=0.28500000 Z=0.41320000 -3: X=0.00000000 Y=0.28500000 Z=0.91320000 Mg NPT= 781 R0=.000100000 RMT= 2.25 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.62440000 Y=0.00000000 Z=0.06680000 MULT= 6 ISPLIT= 8 -4: X=0.62440000 Y=0.62440000 Z=0.56680000 -4: X=0.00000000 Y=0.62440000 Z=0.06680000 -4: X=0.37560000 Y=0.00000000 Z=0.56680000 -4: X=0.37560000 Y=0.37560000 Z=0.06680000 -4: X=0.00000000 Y=0.37560000 Z=0.56680000 Mg NPT= 781 R0=.000100000 RMT= 2.25 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.32780000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.32780000 Y=0.32780000 Z=0.75000000 -5: X=0.00000000 Y=0.32780000 Z=0.25000000 -5: X=0.67220000 Y=0.00000000 Z=0.75000000 -5: X=0.67220000 Y=0.67220000 Z=0.25000000 -5: X=0.00000000 Y=0.67220000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000