B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 7.658871 7.658871 43.996604 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.03700000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.96300000 -2: X=0.00000000 Y=0.75000000 Z=0.28700000 -2: X=0.50000000 Y=0.75000000 Z=0.21300000 Li NPT= 781 R0=.000100000 RMT= 2.15 Z: 3.00000 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=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.75000000 Z=0.62500000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.20140000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.79860000 -4: X=0.00000000 Y=0.75000000 Z=0.45140000 -4: X=0.50000000 Y=0.75000000 Z=0.04860000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000