H LATTICE,NONEQUIV.ATOMS 5 147 P-3 MODE OF CALC=RELA unit=bohr 10.913168 10.913168 14.815453 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.10830000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.89170000 Pb NPT= 781 R0=.000005000 RMT= 2.21 Z: 82.00000 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=0.58400000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.41600000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.20500000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.79500000 Ge NPT= 781 R0=.000050000 RMT= 1.58 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 O NPT= 781 R0=.000100000 RMT= 1.43 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 -5: X=0.15600000 Y=0.33700000 Z=0.28100000 MULT= 6 ISPLIT= 8 -5: X=0.84400000 Y=0.66300000 Z=0.71900000 -5: X=0.66300000 Y=0.81900000 Z=0.28100000 -5: X=0.33700000 Y=0.18100000 Z=0.71900000 -5: X=0.18100000 Y=0.84400000 Z=0.28100000 -5: X=0.81900000 Y=0.15600000 Z=0.71900000 O NPT= 781 R0=.000100000 RMT= 1.43 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000