P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 10.032556 9.707523 9.817127 90.000000 90.000000 99.776000 ATOM -1: X=0.20740000 Y=0.27640000 Z=0.04280000 MULT= 4 ISPLIT= 8 -1: X=0.79260000 Y=0.72360000 Z=0.95720000 -1: X=0.29260000 Y=0.22360000 Z=0.54280000 -1: X=0.70740000 Y=0.77640000 Z=0.45720000 Hf NPT= 781 R0=.000005000 RMT= 1.42 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=0.34440000 Y=0.06900000 Z=0.33300000 MULT= 4 ISPLIT= 8 -2: X=0.65560000 Y=0.93100000 Z=0.66700000 -2: X=0.15560000 Y=0.43100000 Z=0.83300000 -2: X=0.84440000 Y=0.56900000 Z=0.16700000 O NPT= 781 R0=.000100000 RMT= 1.00 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02040000 Y=0.55130000 Z=0.25770000 MULT= 4 ISPLIT= 8 -3: X=0.97960000 Y=0.44870000 Z=0.74230000 -3: X=0.47960000 Y=0.94870000 Z=0.75770000 -3: X=0.52040000 Y=0.05130000 Z=0.24230000 O NPT= 781 R0=.000100000 RMT= 1.00 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000