B LATTICE,NONEQUIV.ATOMS 3 87 I4/m MODE OF CALC=RELA unit=bohr 20.170937 20.170937 7.094032 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29700000 Y=0.37500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.70300000 Y=0.62500000 Z=0.00000000 -2: X=0.62500000 Y=0.29700000 Z=0.00000000 -2: X=0.37500000 Y=0.70300000 Z=0.00000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06200000 Y=0.26000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.93800000 Y=0.74000000 Z=0.00000000 -3: X=0.74000000 Y=0.06200000 Z=0.00000000 -3: X=0.26000000 Y=0.93800000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000